Effects of configuration interaction on photoabsorption spectra in the continuum

NASA Astrophysics Data System (ADS)

Komninos, Yannis; Nicolaides, Cleanthes A.

2004-10-01

It is pointed out that the proper interpretation of a recently published experimental spectrum from the multilaser photoionization of Sr [Eichmann , Phys. Rev. Lett. 90, 233004 (2003)] must account for a radiative transition between two autoionizing states. The application of orthonormality selection rules and of configuration-interaction theory involving the continuous spectrum and the quasicontinuum of the upper part of Rydberg series explains quantitatively the appearance, the shape, and the variation of heights of the observed peaks of resonances.

Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

DOE PAGES

Shao, Meiyue; Aktulga, H.  Metin; Yang, Chao; ...

2017-09-14

In this paper, we describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block iterative method to replace the Lanczos algorithm that has traditionally been used to perform this type of computation. The rapid convergence of the block iterative method is achieved by a proper choice of starting guesses of the eigenvectors and the construction of an effective preconditioner. These acceleration techniques take advantage of special structure of the nuclear configuration interaction problem which we discuss in detail. Themore » use of a block method also allows us to improve the concurrency of the computation, and take advantage of the memory hierarchy of modern microprocessors to increase the arithmetic intensity of the computation relative to data movement. Finally, we also discuss the implementation details that are critical to achieving high performance on massively parallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to three times faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.« less

Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

NASA Astrophysics Data System (ADS)

Shao, Meiyue; Aktulga, H. Metin; Yang, Chao; Ng, Esmond G.; Maris, Pieter; Vary, James P.

2018-01-01

We describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block iterative method to replace the Lanczos algorithm that has traditionally been used to perform this type of computation. The rapid convergence of the block iterative method is achieved by a proper choice of starting guesses of the eigenvectors and the construction of an effective preconditioner. These acceleration techniques take advantage of special structure of the nuclear configuration interaction problem which we discuss in detail. The use of a block method also allows us to improve the concurrency of the computation, and take advantage of the memory hierarchy of modern microprocessors to increase the arithmetic intensity of the computation relative to data movement. We also discuss the implementation details that are critical to achieving high performance on massively parallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to three times faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.

Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

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

Shao, Meiyue; Aktulga, H.  Metin; Yang, Chao

In this paper, we describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block iterative method to replace the Lanczos algorithm that has traditionally been used to perform this type of computation. The rapid convergence of the block iterative method is achieved by a proper choice of starting guesses of the eigenvectors and the construction of an effective preconditioner. These acceleration techniques take advantage of special structure of the nuclear configuration interaction problem which we discuss in detail. Themore » use of a block method also allows us to improve the concurrency of the computation, and take advantage of the memory hierarchy of modern microprocessors to increase the arithmetic intensity of the computation relative to data movement. Finally, we also discuss the implementation details that are critical to achieving high performance on massively parallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to three times faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.« less

Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory.

PubMed

Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann

2009-09-21

We report simulations of laser-pulse driven many-electron dynamics by means of a simple, heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach. The extension allows for the treatment of ionizing states as nonstationary states with a finite, energy-dependent lifetime to account for above-threshold ionization losses in laser-driven many-electron dynamics. The extended TD-CIS method is applied to the following specific examples: (i) state-to-state transitions in the LiCN molecule which correspond to intramolecular charge transfer, (ii) creation of electronic wave packets in LiCN including wave packet analysis by pump-probe spectroscopy, and, finally, (iii) the effect of ionization on the dynamic polarizability of H(2) when calculated nonperturbatively by TD-CIS.

TIGER: A user-friendly interactive grid generation system for complicated turbomachinery and axis-symmetric configurations

NASA Technical Reports Server (NTRS)

Shih, Ming H.; Soni, Bharat K.

1993-01-01

The issue of time efficiency in grid generation is addressed by developing a user friendly graphical interface for interactive/automatic construction of structured grids around complex turbomachinery/axis-symmetric configurations. The accuracy of geometry modeling and its fidelity is accomplished by adapting the nonuniform rational b-spline (NURBS) representation. A customized interactive grid generation code, TIGER, has been developed to facilitate the grid generation process for complicated internal, external, and internal-external turbomachinery fields simulations. The FORMS Library is utilized to build user-friendly graphical interface. The algorithm allows a user to redistribute grid points interactively on curves/surfaces using NURBS formulation with accurate geometric definition. TIGER's features include multiblock, multiduct/shroud, multiblade row, uneven blade count, and patched/overlapping block interfaces. It has been applied to generate grids for various complicated turbomachinery geometries, as well as rocket and missile configurations.

Strong correlation in incremental full configuration interaction

NASA Astrophysics Data System (ADS)

Zimmerman, Paul M.

2017-06-01

Incremental Full Configuration Interaction (iFCI) reaches high accuracy electronic energies via a many-body expansion of the correlation energy. In this work, the Perfect Pairing (PP) ansatz replaces the Hartree-Fock reference of the original iFCI method. This substitution captures a large amount of correlation at zero-order, which allows iFCI to recover the remaining correlation energy with low-order increments. The resulting approach, PP-iFCI, is size consistent, size extensive, and systematically improvable with increasing order of incremental expansion. Tests on multiple single bond, multiple double bond, and triple bond dissociations of main group polyatomics using double and triple zeta basis sets demonstrate the power of the method for handling strong correlation. The smooth dissociation profiles that result from PP-iFCI show that FCI-quality ground state computations are now within reach for systems with up to about 10 heavy atoms.

Propulsion and airframe aerodynamic interactions of supersonic V/STOL configurations. Volume 2: Wind tunnel test force and moment data report

NASA Technical Reports Server (NTRS)

Zilz, D. E.

1985-01-01

A wind tunnel model of a supersonic V/STOL fighter configuration has been tested to measure the aerodynamic interaction effects which can result from geometrically close-coupled propulsion system/airframe components. The approach was to configure the model to represent two different test techniques. One was a conventional test technique composed of two test modes. In the Flow-Through mode, absolute configuration aerodynamics are measured, including inlet/airframe interactions. In the Jet-Effects mode, incremental nozzle/airframe interactions are measured. The other test technique is a propulsion simulator approach, where a sub-scale, externally powered engine is mounted in the model. This allows proper measurement of inlet/airframe and nozzle/airframe interactions simultaneously. This is Volume 2 of 2: Wind Tunnel Test Force and Moment Data Report.

Directed self-assembly of diblock copolymers in cylindrical confinement: effect of underfilling and air-polymer interactions on configurations

NASA Astrophysics Data System (ADS)

Carpenter, Corinne L.; Delaney, Kris T.; Laachi, Nabil; Fredrickson, Glenn H.

2015-03-01

Directed self-assembly (DSA) of block copolymers has attracted attention for its use as a simple, cost- effective patterning tool for creating vertical interconnect access (VIA) channels in nanoelectronic devices.1, 2 This technique supplements existing lithographic technologies to allow for the creation of high-resolution cylindrical holes whose diameter and placement can be precisely controlled. In this study, we use self-consistent field theory (SCFT) simulations to investigate the equilibrium configurations of under-filled DSA systems with air-polymer interactions. We report on a series of SCFT simulations of our three species (PMMA-b-PS diblock and air) model in cylindrical confinement to explore the role of template diameter, under-fill fraction (i.e. volume fraction of air), air-polymer surface interaction and polymer-side wall/substrate interactions on equilibrium morphologies in an under-filled template with a free top surface. We identify parameters and system configurations where a meniscus appears and explore cases with PMMA-attractive, PS-attractive, and all-neutral walls to understand the effects of wall properties on meniscus geometry and DSA morphology. An important outcome is an understanding of the parameters that control the contact angle of the meniscus with the wall, as it is one of the simplest quantitative measures of the meniscus shape. Ultimately, we seek to identify DSA formulations, templates, and surface treatments with predictable central cylinder diameter and a shallow contact angle, as these factors would facilitate broad process windows and ease of manufacturing.

Control of forward swept wing configurations dominated by flight-dynamic/aeroelastic interactions

NASA Technical Reports Server (NTRS)

Rimer, M.; Chipman, R.; Muniz, B.

1984-01-01

An active control system concept for an aeroelastic wind-tunnel model of a statically unstable FSW configuration with wing-mounted stores is developed to provide acceptable longitudinal flying qualities while maintaining adequate flutter speed margin. On FSW configurations, the inherent aeroelastic wing divergence tendency causes strong flight-dynamic/aeroelastic interactions that in certain cases can produce a dynamic instability known as body-freedom flutter (BFF). The carriage of wing-mounted stores is shown to severely aggravate this problem. The control system developed combines a canard-based SAS with an Active Divergence/Flutter Suppression (ADFS) system which relies on wing-mounted sensors and a trailing-edge device (flaperon). Synergism between these two systems is exploited to obtain the flying qualities and flutter speed objectives.

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

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

Miner, Jacob Carlson; Garcia, Angel Enrique

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

DOE PAGES

Miner, Jacob Carlson; Garcia, Angel Enrique

2018-05-29

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

NASA Astrophysics Data System (ADS)

Miner, Jacob Carlson; García, Angel Enrique

2018-06-01

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop.

PubMed

Miner, Jacob Carlson; García, Angel Enrique

2018-06-14

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.

Gamow-Teller response in the configuration space of a density-functional-theory-rooted no-core configuration-interaction model

NASA Astrophysics Data System (ADS)

Konieczka, M.; Kortelainen, M.; Satuła, W.

2018-03-01

Background: The atomic nucleus is a unique laboratory in which to study fundamental aspects of the electroweak interaction. This includes a question concerning in medium renormalization of the axial-vector current, which still lacks satisfactory explanation. Study of spin-isospin or Gamow-Teller (GT) response may provide valuable information on both the quenching of the axial-vector coupling constant as well as on nuclear structure and nuclear astrophysics. Purpose: We have performed a seminal calculation of the GT response by using the no-core configuration-interaction approach rooted in multireference density functional theory (DFT-NCCI). The model treats properly isospin and rotational symmetries and can be applied to calculate both the nuclear spectra and transition rates in atomic nuclei, irrespectively of their mass and particle-number parity. Methods: The DFT-NCCI calculation proceeds as follows: First, one builds a configuration space by computing relevant, for a given physical problem, (multi)particle-(multi)hole Slater determinants. Next, one applies the isospin and angular-momentum projections and performs the isospin and K mixing in order to construct a model space composed of linearly dependent states of good angular momentum. Eventually, one mixes the projected states by solving the Hill-Wheeler-Griffin equation. Results: The method is applied to compute the GT strength distribution in selected N ≈Z nuclei including the p -shell 8Li and 8Be nuclei and the s d -shell well-deformed nucleus 24Mg. In order to demonstrate a flexibility of the approach we present also a calculation of the superallowed GT β decay in doubly-magic spherical 100Sn and the low-spin spectrum in 100In. Conclusions: It is demonstrated that the DFT-NCCI model is capable of capturing the GT response satisfactorily well by using a relatively small configuration space, exhausting simultaneously the GT sum rule. The model, due to its flexibility and broad range of applicability, may

Nanoscale multireference quantum chemistry: full configuration interaction on graphical processing units.

PubMed

Fales, B Scott; Levine, Benjamin G

2015-10-13

Methods based on a full configuration interaction (FCI) expansion in an active space of orbitals are widely used for modeling chemical phenomena such as bond breaking, multiply excited states, and conical intersections in small-to-medium-sized molecules, but these phenomena occur in systems of all sizes. To scale such calculations up to the nanoscale, we have developed an implementation of FCI in which electron repulsion integral transformation and several of the more expensive steps in σ vector formation are performed on graphical processing unit (GPU) hardware. When applied to a 1.7 × 1.4 × 1.4 nm silicon nanoparticle (Si72H64) described with the polarized, all-electron 6-31G** basis set, our implementation can solve for the ground state of the 16-active-electron/16-active-orbital CASCI Hamiltonian (more than 100,000,000 configurations) in 39 min on a single NVidia K40 GPU.

Parametrization of free ion levels of four isoelectronic 4f2 systems: Insights into configuration interaction parameters

NASA Astrophysics Data System (ADS)

Yeung, Yau Yuen; Tanner, Peter A.

2013-12-01

The experimental free ion 4f2 energy level data sets comprising 12 or 13 J-multiplets of La+, Ce2+, Pr3+ and Nd4+ have been fitted by a semiempirical atomic Hamiltonian comprising 8, 10, or 12 freely-varying parameters. The root mean square errors were 16.1, 1.3, 0.3 and 0.3 cm-1, respectively for fits with 10 parameters. The fitted inter-electronic repulsion and magnetic parameters vary linearly with ionic charge, i, but better linear fits are obtained with (4-i)2, although the reason is unclear at present. The two-body configuration interaction parameters α and β exhibit a linear relation with [ΔE(bc)]-1, where ΔE(bc) is the energy difference between the 4f2 barycentre and that of the interacting configuration, namely 4f6p for La+, Ce2+, and Pr3+, and 5p54f3 for Nd4+. The linear fit provides the rationale for the negative value of α for the case of La+, where the interacting configuration is located below 4f2.

Electric dipole moment of diatomic molecules by configuration interaction. V - Two states of /2/Sigma/+/ symmetry in CN.

NASA Technical Reports Server (NTRS)

Green, S.

1972-01-01

Previous accurate dipole moment calculation techniques are modified to be applicable to higher excited states of symmetry. The self-consistent fields and configuration interactions are calculated for the X(2)Sigma(+) and B(2)Sigma(+) states of CN. Spin hyperfine constants and spin density at the nucleus are considered in the context of one-electron operator properties. The values of the self-consistent field and configuration interaction for the spin density are compared with experimental values for several diatomic molecules.

Mixing of the lowest-lying qqq configurations with JP =1/2- in different hyperfine interaction models

NASA Astrophysics Data System (ADS)

Chen, Jia; An, Chunsheng; Chen, Hong

2018-02-01

We investigate mixing of the lowest-lying qqq configurations with JP = 1/2- caused by the hyperfine interactions between quarks mediated by Goldstone Boson Exchange, One Gluon Exchange, and both Goldstone Boson and One Gluon exchange, respectively. The first orbitally excited nucleon, Σ, Λ and Ξ states are considered. Contributions of both the contact term and tensor term are taken into account. Our numerical results show that mixing of the studied configurations in the two employed hyperfine interaction models are very different. Therefore, the present results, which should affect the strong and electromagnetic decays of baryon resonances, may be used to examine the present employed hyperfine interaction models. Supported by National Natural Science Foundation of China (11675131,11645002), Chongqing Natural Science Foundation (cstc2015jcyjA00032) and Fundamental Research Funds for the Central Universities (SWU115020)

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

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

Thomas, Robert E.; Overy, Catherine; Opalka, Daniel

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, themore » present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.« less

An exploratory study of alternative configurations of governing boards of substance abuse treatment centers

PubMed Central

Blum, Terry C.; Roman, Paul M.

2011-01-01

Boards of directors are the ultimate governing authorities for most organizations providing substance abuse treatment. A governing board may establish policies, monitor and improve operations, and represent a treatment organization to the public. This paper explores alternative configurations of governing boards in a national sample of 500 substance abuse treatment centers. The study proceeds from the premise that boards may be configured with varying levels of engagement in five aspects of internal management and external connections in treatment center operating environments. Based on interviews with treatment center administrative directors, four clusters emerge, describing boards that are: (1) active and balanced across internal and external domains; (2) active boundary spanners concentrating primarily on external relationships; (3) focused primarily on internal organizational management; and (4) relatively inactive. In post hoc analysis, we found that placement in these clusters is associated with treatment center attributes such as rate of growth and financial results, use of evidence based practices and provision of integrated care. PMID:21489737

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

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

Bross, David H.; Parmar, Payal; Peterson, Kirk A.

The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set (CBS) limit using new all-electron correlation consistent basis sets. The latter were carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons have been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. As amore » result, the final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV), and thus more reliable than the current experimental values of IP 3 through IP 6.« less

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

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

Bross, David H.; Parmar, Payal; Peterson, Kirk A., E-mail: kipeters@wsu.edu

The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionizationmore » potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.« less

Configuration interaction calculations for the region of 76Ge

NASA Astrophysics Data System (ADS)

Brown, Alex

2017-09-01

I will present a short history of the configuration interaction Hamiltonians that have been developed for the (0f5 / 2 , 1p3 / 2 , 1p1 / 2 , 0g9 / 2) (jj 44) model space. This model space is appropriate for the region of nuclei bounded by the nickel isotopes for Z = 28 and the isotones with N = 50 . I will discuss results for the double-beta decay of 76Ge that lies in the jj 44 region. I will show results for the structure of nuclei around 76Ge for some selected data from gamma decay, Gamow-Teller beta decay, charge-exchange reactions, one-nucleon transfer reactions, and two-nucleon transfer reactions. This work was supported by NSF Grant PHY-1404442.

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

Contextual Interactions in Grating Plaid Configurations Are Explained by Natural Image Statistics and Neural Modeling

PubMed Central

Ernst, Udo A.; Schiffer, Alina; Persike, Malte; Meinhardt, Günter

2016-01-01

Processing natural scenes requires the visual system to integrate local features into global object descriptions. To achieve coherent representations, the human brain uses statistical dependencies to guide weighting of local feature conjunctions. Pairwise interactions among feature detectors in early visual areas may form the early substrate of these local feature bindings. To investigate local interaction structures in visual cortex, we combined psychophysical experiments with computational modeling and natural scene analysis. We first measured contrast thresholds for 2 × 2 grating patch arrangements (plaids), which differed in spatial frequency composition (low, high, or mixed), number of grating patch co-alignments (0, 1, or 2), and inter-patch distances (1° and 2° of visual angle). Contrast thresholds for the different configurations were compared to the prediction of probability summation (PS) among detector families tuned to the four retinal positions. For 1° distance the thresholds for all configurations were larger than predicted by PS, indicating inhibitory interactions. For 2° distance, thresholds were significantly lower compared to PS when the plaids were homogeneous in spatial frequency and orientation, but not when spatial frequencies were mixed or there was at least one misalignment. Next, we constructed a neural population model with horizontal laminar structure, which reproduced the detection thresholds after adaptation of connection weights. Consistent with prior work, contextual interactions were medium-range inhibition and long-range, orientation-specific excitation. However, inclusion of orientation-specific, inhibitory interactions between populations with different spatial frequency preferences were crucial for explaining detection thresholds. Finally, for all plaid configurations we computed their likelihood of occurrence in natural images. The likelihoods turned out to be inversely related to the detection thresholds obtained at larger

Accelerating Full Configuration Interaction Calculations for Nuclear Structure

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

Yang, Chao; Sternberg, Philip; Maris, Pieter

2008-04-14

One of the emerging computational approaches in nuclear physics is the full configuration interaction (FCI) method for solving the many-body nuclear Hamiltonian in a sufficiently large single-particle basis space to obtain exact answers - either directly or by extrapolation. The lowest eigenvalues and correspondingeigenvectors for very large, sparse and unstructured nuclear Hamiltonian matrices are obtained and used to evaluate additional experimental quantities. These matrices pose a significant challenge to the design and implementation of efficient and scalable algorithms for obtaining solutions on massively parallel computer systems. In this paper, we describe the computational strategies employed in a state-of-the-art FCI codemore » MFDn (Many Fermion Dynamics - nuclear) as well as techniques we recently developed to enhance the computational efficiency of MFDn. We will demonstrate the current capability of MFDn and report the latest performance improvement we have achieved. We will also outline our future research directions.« less

Configuration interaction in charge exchange spectra of tin and xenon

NASA Astrophysics Data System (ADS)

D'Arcy, R.; Morris, O.; Ohashi, H.; Suda, S.; Tanuma, H.; Fujioka, S.; Nishimura, H.; Nishihara, K.; Suzuki, C.; Kato, T.; Koike, F.; O'Sullivan, G.

2011-06-01

Charge-state-specific extreme ultraviolet spectra from both tin ions and xenon ions have been recorded at Tokyo Metropolitan University. The electron cyclotron resonance source spectra were produced from charge exchange collisions between the ions and rare gas target atoms. To identify unknown spectral lines of tin and xenon, atomic structure calculations were performed for Sn14+-Sn17+ and Xe16+-Xe20+ using the Hartree-Fock configuration interaction code of Cowan (1981 The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press)). The energies of the capture states involved in the single-electron process that occurs in these slow collisions were estimated using the classical over-barrier model.

An optimized full-configuration-interaction nuclear orbital approach to a ``hard-core'' interaction problem: Application to (3He)N-Cl2(B) clusters (N<=4)

NASA Astrophysics Data System (ADS)

de Lara-Castells, M. P.; Villarreal, P.; Delgado-Barrio, G.; Mitrushchenkov, A. O.

2009-11-01

An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to calculate ground and excited "solvent" energies and wave functions in small doped ΔEest clusters (N ≤4) [M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, and A. O. Mitrushchenkov, J. Chem. Phys. 125, 221101 (2006)]. Additional methodological and computational details of the implementation, which uses an iterative Jacobi-Davidson diagonalization algorithm to properly address the inherent "hard-core" He-He interaction problem, are described here. The convergence of total energies, average pair He-He interaction energies, and relevant one- and two-body properties upon increasing the angular part of the one-particle basis set (expanded in spherical harmonics) has been analyzed, considering Cl2 as the dopant and a semiempirical model (T-shaped) He-Cl2(B) potential. Converged results are used to analyze global energetic and structural aspects as well as the configuration makeup of the wave functions, associated with the ground and low-lying "solvent" excited states. Our study reveals that besides the fermionic nature of H3e atoms, key roles in determining total binding energies and wave-function structures are played by the strong repulsive core of the He-He potential as well as its very weak attractive region, the most stable arrangement somehow departing from the one of N He atoms equally spaced on equatorial "ring" around the dopant. The present results for N =4 fermions indicates the structural "pairing" of two H3e atoms at opposite sides on a broad "belt" around the dopant, executing a sort of asymmetric umbrella motion. This pairing is a compromise between maximizing the H3e-H3e and the He-dopant attractions, and suppressing at the same time the "hard-core" repulsion. Although the He-He attractive interaction is rather weak, its contribution to the total energy is found to scale as a power of three and it thus

Tongue motion variability with changes of upper airway stimulation electrode configuration and effects on treatment outcomes.

PubMed

Steffen, Armin; Kilic, Ayse; König, Inke R; Suurna, Maria V; Hofauer, Benedikt; Heiser, Clemens

2017-12-27

Upper airway stimulation (UAS) is an effective treatment for obstructive sleep apnea (OSA). Previous data have demonstrated a correlation between the phenotype of tongue motion and therapy response. Closed loop hypoglossal nerve stimulation implant offers five different electrode configuration settings which may result in different tongue motion. Two-center, prospective consecutive trial in a university hospital setting. Clinical outcomes of 35 patients were analyzed after at least 12 months of device use. Tongue motion was assessed at various electrode configuration settings. Correlation between the tongue motion and treatment response was evaluated. OSA severity was significantly reduced with the use of UAS therapy (P < .001). Changes in tongue motion patterns were frequently observed (58.8%) with different electrode configuration settings. Most of the patients alternated between right and bilateral protrusion (73.5%), which are considered to be the optimal phenotypes for selective UAS responses. Different voltage settings were required to achieve functional stimulation levels when changing between the electrode settings. UAS is highly effective for OSA treatment in selected patients with an apnea-hypopnea index between 15 and 65 events per hour and higher body mass index. Attention should be given to patients with shifting tongue movement in response to change of electrode configuration. The intraoperative cuff placement should be reassessed when tongue movement shifting is observed. 4 Laryngoscope, 2017. © 2017 The American Laryngological, Rhinological and Otological Society, Inc.

Intermolecular configurations dominated by quadrupole-quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO-N2 complex.

PubMed

Liu, Jing-Min; Zhai, Yu; Zhang, Xiao-Long; Li, Hui

2018-01-17

A thorough understanding of the intermolecular configurations of van der Waals complexes is a great challenge due to their weak interactions, floppiness and anharmonic nature. Although high-resolution microwave or infrared spectroscopy provides one of the most direct and precise pieces of experimental evidence, the origin and key role in determining such intermolecular configurations of a van der Waals system strongly depend on its highly accurate potential energy surface (PES) and a detailed analysis of its ro-vibrational wavefunctions. Here, a new five-dimensional potential energy surface for the van der Waals complex of CO-N 2 which explicitly incorporates the dependence on the stretch coordinate of the CO monomer is generated using the explicitly correlated couple cluster (CCSD(T)-F12) method in conjunction with a large basis set. Analytic four-dimensional PESs are obtained by the least-squares fitting of vibrationally averaged interaction energies for v = 0 and v = 1 to the Morse/Long-Range potential mode (V MLR ). These fits to 7966 points have root-mean-square deviations (RMSD) of 0.131 cm -1 and 0.129 cm -1 for v = 0 and v = 1, respectively, with only 315 parameters. Energy decomposition analysis is carried out, and it reveals that the dominant factor in controlling intermolecular configurations is quadrupole-quadrupole electrostatic interactions. Moreover, the rovibrational levels and wave functions are obtained for the first time. The predicted infrared transitions and intensities for the ortho-N 2 -CO complex as well as the calculated energy levels for para-N 2 -CO are in good agreement with the available experimental data with RMSD discrepancies smaller than 0.068 cm -1 . The calculated infrared band origin shift associated with the fundamental band frequency of CO is -0.721 cm -1 for ortho-N 2 -CO which is in excellent agreement with the experimental value of -0.739 cm -1 . The agreement with experimental values validates the high quality of the PESs

Interactions between pyrazole derived enantiomers and Chiralcel OJ: Prediction of enantiomer absolute configurations and elution order by molecular dynamics simulations.

PubMed

Hu, Guixiang; Huang, Meilan; Luo, Chengcai; Wang, Qi; Zou, Jian-Wei

2016-05-01

The separation of enantiomers and confirmation of their absolute configurations is significant in the development of chiral drugs. The interactions between the enantiomers of chiral pyrazole derivative and polysaccharide-based chiral stationary phase cellulose tris(4-methylbenzoate) (Chiralcel OJ) in seven solvents and under different temperature were studied using molecular dynamics simulations. The results show that solvent effect has remarkable influence on the interactions. Structure analysis discloses that the different interactions between two isomers and chiral stationary phase are dependent on the nature of solvents, which may invert the elution order. The computational method in the present study can be used to predict the elution order and the absolute configurations of enantiomers in HPLC separations and therefore would be valuable in development of chiral drugs. Copyright © 2016 Elsevier Inc. All rights reserved.

Large-scale configuration interaction description of the structure of nuclei around 100Sn and 208Pb

NASA Astrophysics Data System (ADS)

Qi, Chong

2016-08-01

In this contribution I would like to discuss briefly the recent developments of the nuclear configuration interaction shell model approach. As examples, we apply the model to calculate the structure and decay properties of low-lying states in neutron-deficient nuclei around 100Sn and 208Pb that are of great experimental and theoretical interests.

Fish-robot interactions in a free-swimming environment: Effects of speed and configuration of robots on live fish

NASA Astrophysics Data System (ADS)

Butail, Sachit; Polverino, Giovanni; Phamduy, Paul; Del Sette, Fausto; Porfiri, Maurizio

2014-03-01

We explore fish-robot interactions in a comprehensive set of experiments designed to highlight the effects of speed and configuration of bioinspired robots on live zebrafish. The robot design and movement is inspired by salient features of attraction in zebrafish and includes enhanced coloration, aspect ratio of a fertile female, and carangiform/subcarangiformlocomotion. The robots are autonomously controlled to swim in circular trajectories in the presence of live fish. Our results indicate that robot configuration significantly affects both the fish distance to the robots and the time spent near them.

The role of configuration interaction in the LTE opacity of Fe

NASA Astrophysics Data System (ADS)

Colgan, James; Kilcrease, David; Magee, Norm; Armstrong, Gregory; Abdallah, Joe; Sherrill, Manolo; Fontes, Christopher; Zhang, Honglin; Hakel, Peter

2013-05-01

The Los Alamos National Laboratory code ATOMIC has been recently used to generate a series of local-thermodynamic-equilibrium (LTE) light element opacities for the elements H through Ne. Our calculations, which include fine-structure detail, represent a systematic improvement over previous Los Alamos opacity calculations using the LEDCOP legacy code. Recent efforts have resulted in comprehensive new calculations of the opacity of Fe. In this presentation we explore the role of configuration interaction (CI) in the Fe opacity, and show where CI influences the monochromatic opacity. We present such comparisons for conditions of astrophysical interest. The Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC5206NA25396.

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method

NASA Astrophysics Data System (ADS)

Lim, Jaechang; Choi, Sunghwan; Kim, Jaewook; Kim, Woo Youn

2016-12-01

To assess the performance of multi-configuration methods using exact exchange Kohn-Sham (KS) orbitals, we implemented configuration interaction singles and doubles (CISD) in a real-space numerical grid code. We obtained KS orbitals with the exchange-only optimized effective potential under the Krieger-Li-Iafrate (KLI) approximation. Thanks to the distinctive features of KLI orbitals against Hartree-Fock (HF), such as bound virtual orbitals with compact shapes and orbital energy gaps similar to excitation energies; KLI-CISD for small molecules shows much faster convergence as a function of simulation box size and active space (i.e., the number of virtual orbitals) than HF-CISD. The former also gives more accurate excitation energies with a few dominant configurations than the latter, even with many more configurations. The systematic control of basis set errors is straightforward in grid bases. Therefore, grid-based multi-configuration methods using exact exchange KS orbitals provide a promising new way to make accurate electronic structure calculations.

A Locality-Based Threading Algorithm for the Configuration-Interaction Method

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

Shan, Hongzhang; Williams, Samuel; Johnson, Calvin

The Configuration Interaction (CI) method has been widely used to solve the non-relativistic many-body Schrodinger equation. One great challenge to implementing it efficiently on manycore architectures is its immense memory and data movement requirements. To address this issue, within each node, we exploit a hybrid MPI+OpenMP programming model in lieu of the traditional flat MPI programming model. Here in this paper, we develop optimizations that partition the workloads among OpenMP threads based on data locality,-which is essential in ensuring applications with complex data access patterns scale well on manycore architectures. The new algorithm scales to 256 threadson the 64-core Intelmore » Knights Landing (KNL) manycore processor and 24 threads on dual-socket Ivy Bridge (Xeon) nodes. Compared with the original implementation, the performance has been improved by up to 7× on theKnights Landing processor and 3× on the dual-socket Ivy Bridge node.« less

A Locality-Based Threading Algorithm for the Configuration-Interaction Method

DOE PAGES

Shan, Hongzhang; Williams, Samuel; Johnson, Calvin; ...

2017-07-03

The Configuration Interaction (CI) method has been widely used to solve the non-relativistic many-body Schrodinger equation. One great challenge to implementing it efficiently on manycore architectures is its immense memory and data movement requirements. To address this issue, within each node, we exploit a hybrid MPI+OpenMP programming model in lieu of the traditional flat MPI programming model. Here in this paper, we develop optimizations that partition the workloads among OpenMP threads based on data locality,-which is essential in ensuring applications with complex data access patterns scale well on manycore architectures. The new algorithm scales to 256 threadson the 64-core Intelmore » Knights Landing (KNL) manycore processor and 24 threads on dual-socket Ivy Bridge (Xeon) nodes. Compared with the original implementation, the performance has been improved by up to 7× on theKnights Landing processor and 3× on the dual-socket Ivy Bridge node.« less

Select-divide-and-conquer method for large-scale configuration interaction

NASA Astrophysics Data System (ADS)

Bunge, Carlos F.; Carbó-Dorca, Ramon

2006-07-01

A select-divide-and-conquer variational method to approximate configuration interaction (CI) is presented. Given an orthonormal set made up of occupied orbitals (Hartree-Fock or similar) and suitable correlation orbitals (natural or localized orbitals), a large N-electron target space S is split into subspaces S0,S1,S2,…,SR. S0, of dimension d0, contains all configurations K with attributes (energy contributions, etc.) above thresholds T0≡{T0egy,T0etc.}; the CI coefficients in S0 remain always free to vary. S1 accommodates Ks with attributes above T1⩽T0. An eigenproblem of dimension d0+d1 for S0+S1 is solved first, after which the last d1 rows and columns are contracted into a single row and column, thus freezing the last d1 CI coefficients hereinafter. The process is repeated with successive Sj(j ⩾2) chosen so that corresponding CI matrices fit random access memory (RAM). Davidson's eigensolver is used R times. The final energy eigenvalue (lowest or excited one) is always above the corresponding exact eigenvalue in S. Threshold values {Tj;j=0,1,2,…,R} regulate accuracy; for large-dimensional S, high accuracy requires S0+S1 to be solved outside RAM. From there on, however, usually a few Davidson iterations in RAM are needed for each step, so that Hamiltonian matrix-element evaluation becomes rate determining. One μhartree accuracy is achieved for an eigenproblem of order 24×106, involving 1.2×1012 nonzero matrix elements, and 8.4×109 Slater determinants.

Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra

NASA Astrophysics Data System (ADS)

Garnier, Romain; Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier

2016-05-01

A new variational algorithm called adaptive vibrational configuration interaction (A-VCI) intended for the resolution of the vibrational Schrödinger equation was developed. The main advantage of this approach is to efficiently reduce the dimension of the active space generated into the configuration interaction (CI) process. Here, we assume that the Hamiltonian writes as a sum of products of operators. This adaptive algorithm was developed with the use of three correlated conditions, i.e., a suitable starting space, a criterion for convergence, and a procedure to expand the approximate space. The velocity of the algorithm was increased with the use of a posteriori error estimator (residue) to select the most relevant direction to increase the space. Two examples have been selected for benchmark. In the case of H2CO, we mainly study the performance of A-VCI algorithm: comparison with the variation-perturbation method, choice of the initial space, and residual contributions. For CH3CN, we compare the A-VCI results with a computed reference spectrum using the same potential energy surface and for an active space reduced by about 90%.

Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra.

PubMed

Garnier, Romain; Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier

2016-05-28

A new variational algorithm called adaptive vibrational configuration interaction (A-VCI) intended for the resolution of the vibrational Schrödinger equation was developed. The main advantage of this approach is to efficiently reduce the dimension of the active space generated into the configuration interaction (CI) process. Here, we assume that the Hamiltonian writes as a sum of products of operators. This adaptive algorithm was developed with the use of three correlated conditions, i.e., a suitable starting space, a criterion for convergence, and a procedure to expand the approximate space. The velocity of the algorithm was increased with the use of a posteriori error estimator (residue) to select the most relevant direction to increase the space. Two examples have been selected for benchmark. In the case of H2CO, we mainly study the performance of A-VCI algorithm: comparison with the variation-perturbation method, choice of the initial space, and residual contributions. For CH3CN, we compare the A-VCI results with a computed reference spectrum using the same potential energy surface and for an active space reduced by about 90%.

Configuration interaction studies on the spectroscopic properties of PbO including spin-orbit coupling

NASA Astrophysics Data System (ADS)

Wang, Luo; Rui, Li; Zhiqiang, Gai; RuiBo, Ai; Hongmin, Zhang; Xiaomei, Zhang; Bing, Yan

2016-07-01

Lead oxide (PbO), which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in PbO, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of PbO have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin-orbital coupling on the electronic structure of the PbO molecule are estimated. The potential energy curves of 18 Λ-S states correlated to the lowest dissociation limit (Pb (3Pg) + O(3Pg)) are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm-1, for instance, X1Σ+, 13Σ+, and 13Σ-, and their spin-orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18 Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X1Σ+ and 13Σ+ are consistent with the previous experimental results. The transition dipole moments from 11Π, 21Π, and 21Σ+ to X1Σ+ and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 11Π, 21Π, and 21Σ+ states are evaluated. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404180 and 11574114), the Natural Science Foundation of Heilongjiang Province, China (Grant No. A2015010), the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province, China (Grant No. UNPYSCT-2015095), and the Natural Science Foundation of Jilin Province, China (Grant No. 20150101003JC).

Leadership Class Configuration Interaction Code - Status and Opportunities

NASA Astrophysics Data System (ADS)

Vary, James

2011-10-01

With support from SciDAC-UNEDF (www.unedf.org) nuclear theorists have developed and are continuously improving a Leadership Class Configuration Interaction Code (LCCI) for forefront nuclear structure calculations. The aim of this project is to make state-of-the-art nuclear structure tools available to the entire community of researchers including graduate students. The project includes codes such as NuShellX, MFDn and BIGSTICK that run a range of computers from laptops to leadership class supercomputers. Codes, scripts, test cases and documentation have been assembled, are under continuous development and are scheduled for release to the entire research community in November 2011. A covering script that accesses the appropriate code and supporting files is under development. In addition, a Data Base Management System (DBMS) that records key information from large production runs and archived results of those runs has been developed (http://nuclear.physics.iastate.edu/info/) and will be released. Following an outline of the project, the code structure, capabilities, the DBMS and current efforts, I will suggest a path forward that would benefit greatly from a significant partnership between researchers who use the codes, code developers and the National Nuclear Data efforts. This research is supported in part by DOE under grant DE-FG02-87ER40371 and grant DE-FC02-09ER41582 (SciDAC-UNEDF).

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

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

Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel

2015-01-28

The potential energy curve of the F{sub 2} molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable and thus make FN-DMC calculations feasible in practice, the CI expansion is restricted to those determinants that contribute the most to the total energy. The selection of the determinants is made using the CIPSI approach (Configuration Interaction using a Perturbative Selection made Iteratively). The trial wavefunction used in FN-DMC is directly issued from the deterministic CI program; no Jastrow factor is used and no preliminary multi-parameter stochastic optimization of themore » trial wavefunction is performed. The nodes of CIPSI wavefunctions are found to reduce significantly the fixed-node error and to be systematically improved upon increasing the number of selected determinants. To reduce the non-parallelism error of the potential energy curve, a scheme based on the use of a R-dependent number of determinants is introduced. Using Dunning’s cc-pVDZ basis set, the FN-DMC energy curve of F{sub 2} is found to be of a quality similar to that obtained with full configuration interaction/cc-pVQZ.« less

SU-F-T-225: Is It Time to Have Pre-Configured Therapeutic Beams Available in Commercial Treatment Planning Systems?

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

Ding, G

Purpose: Commissioning radiation beams requires considerable effort to obtain the beam data for beam configuration in a commercial treatment planning system. With the advances in technology, the manufacturer of accelerators now has the ability to adjust radiation beam parameters to meet pre-determined specifications with high precision. This study aims to illustrate the feasibility of making pre-configured radiation beams available in commercial treatment planning systems. Methods: In recent years, Varian has made a set of measured beam data from the TrueBeam accelerator available to users. Although the beam data are provided as “suggestive data” without warranty, the commissioned data measured bymore » users have been shown to be in excellent agreement with the data set provided when the beams from the installed Linacs were adjusted to meet the beam specifications. An unofficial survey among Varian Linac TrueBeam users shows that the suggestive data set has been used with validation by users in some clinics. This indicates that radiation beams from a specified Linac can be standardized and pre-configured in a treatment planning system. Results: Two newly installed Varian TrueBeam accelerators at two different centers were examined in which one set of commissioned beam data was obtained from measurements performed by an independent physics consulting company and the other was measured by local physicists in the department. All beams from both accelerators were tuned to meet the manufacturer’s specifications. Discrepancies of less than 1% were found between the commissioned beam data from both accelerators and the suggestive data set provided by Varian. Conclusion: It may be feasible that radiation beams can be pre-configured in commercial treatment planning systems. The radiation beam users will perform the beam validation and end-to-end tests instead of configuring beams. This framework can increase both the efficiency and the accuracy in commercial

Fluxoids configurations in finite superconducting networks

NASA Astrophysics Data System (ADS)

Sharon, Omri J.; Haham, Noam; Shaulov, Avner A.; Yeshurun, Yosef

2017-12-01

Analysis of superconducting ladders consisting of rectangular loops, yields an Ising like expression for the total energy of the ladders as a function of the loops vorticities and the applied magnetic field. This expression shows that fluxoids can be treated as repulsively interacting objects driven towards the ladder center by the applied field. Distinctive repulsive interactions between fluxoids are obtained depending on the ratio l between the loops length and the common width of adjacent loops. A 'short range' and a 'long range' interactions obtained for l ≳ 1 and l ≪ 1, respectively, give rise to remarkably different fluxoid configurations. The different configurations of fluxoids in different types of ladders are illustrated by simulations.

Buying and Selling Prices of Investments: Configural Weight Model of Interactions Predicts Violations of Joint Independence.

PubMed

Birnbaum; Zimmermann

1998-05-01

Judges evaluated buying and selling prices of hypothetical investments, based on the previous price of each investment and estimates of the investment's future value given by advisors of varied expertise. Effect of a source's estimate varied in proportion to the source's expertise, and it varied inversely with the number and expertise of other sources. There was also a configural effect in which the effect of a source's estimate was affected by the rank order of that source's estimate, in relation to other estimates of the same investment. These interactions were fit with a configural weight averaging model in which buyers and sellers place different weights on estimates of different ranks. This model implies that one can design a new experiment in which there will be different violations of joint independence in different viewpoints. Experiment 2 confirmed patterns of violations of joint independence predicted from the model fit in Experiment 1. Experiment 2 also showed that preference reversals between viewpoints can be predicted by the model of Experiment 1. Configural weighting provides a better account of buying and selling prices than either of two models of loss aversion or the theory of anchoring and insufficient adjustment. Copyright 1998 Academic Press.

Communication: An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Blunt, Nick S.

2018-06-01

We present a perturbative correction within initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the existing i-FCIQMC algorithm, a significant number of spawned walkers are discarded due to the initiator criteria. Here we show that these discarded walkers have a form that allows the calculation of a second-order Epstein-Nesbet correction, which may be accumulated in a trivial and inexpensive manner, yet substantially improves i-FCIQMC results. The correction is applied to the Hubbard model and the uniform electron gas and molecular systems.

Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo

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

Robinson, Paul J.; Pineda Flores, Sergio D.; Neuscamman, Eric

In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states’ accuracies become desirable. As a direct measure of a wave function’s accuracy, the energy variance offers one route to achieving such a balance. Here, we develop and test a variance matching approach for predicting excitation energies within the context of variational Monte Carlo and selective configuration interaction. In a series of tests on small but difficult molecules, we demonstrate that the approach it is effective at delivering accurate excitation energies when the wavemore » function is far from the exhaustive flexibility limit. Results in C3, where we combine this approach with variational Monte Carlo orbital optimization, are especially encouraging.« less

Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo

DOE PAGES

Robinson, Paul J.; Pineda Flores, Sergio D.; Neuscamman, Eric

2017-10-28

In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states’ accuracies become desirable. As a direct measure of a wave function’s accuracy, the energy variance offers one route to achieving such a balance. Here, we develop and test a variance matching approach for predicting excitation energies within the context of variational Monte Carlo and selective configuration interaction. In a series of tests on small but difficult molecules, we demonstrate that the approach it is effective at delivering accurate excitation energies when the wavemore » function is far from the exhaustive flexibility limit. Results in C3, where we combine this approach with variational Monte Carlo orbital optimization, are especially encouraging.« less

Interaction of the branes in the presence of the background fields: The dynamical, nonintersecting, perpendicular, wrapped-fractional configuration

NASA Astrophysics Data System (ADS)

Maghsoodi, Elham; Kamani, Davoud

2017-05-01

We shall obtain the interaction of the Dp1- and Dp2-branes in the toroidal-orbifold space-time Tn × ℝ1,d-n-5 × ℂ2/ℤ 2. The configuration of the branes is nonintersecting, perpendicular, moving-rotating, wrapped-fractional with background fields. For this, we calculate the bosonic boundary state corresponding to a dynamical fractional-wrapped Dp-brane in the presence of the Kalb-Ramond field, a U1 gauge potential and an open string tachyon field. The long-range behavior of the interaction amplitude will be extracted.

A configural dominant account of contextual cueing: Configural cues are stronger than colour cues.

PubMed

Kunar, Melina A; John, Rebecca; Sweetman, Hollie

2014-01-01

Previous work has shown that reaction times to find a target in displays that have been repeated are faster than those for displays that have never been seen before. This learning effect, termed "contextual cueing" (CC), has been shown using contexts such as the configuration of the distractors in the display and the background colour. However, it is not clear how these two contexts interact to facilitate search. We investigated this here by comparing the strengths of these two cues when they appeared together. In Experiment 1, participants searched for a target that was cued by both colour and distractor configural cues, compared with when the target was only predicted by configural information. The results showed that the addition of a colour cue did not increase contextual cueing. In Experiment 2, participants searched for a target that was cued by both colour and distractor configuration compared with when the target was only cued by colour. The results showed that adding a predictive configural cue led to a stronger CC benefit. Experiments 3 and 4 tested the disruptive effects of removing either a learned colour cue or a learned configural cue and whether there was cue competition when colour and configural cues were presented together. Removing the configural cue was more disruptive to CC than removing colour, and configural learning was shown to overshadow the learning of colour cues. The data support a configural dominant account of CC, where configural cues act as the stronger cue in comparison to colour when they are presented together.

Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions.

PubMed

Vosmeer, C Ruben; Kooi, Derk P; Capoferri, Luigi; Terpstra, Margreet M; Vermeulen, Nico P E; Geerke, Daan P

2016-01-01

Recently an iterative method was proposed to enhance the accuracy and efficiency of ligand-protein binding affinity prediction through linear interaction energy (LIE) theory. For ligand binding to flexible Cytochrome P450s (CYPs), this method was shown to decrease the root-mean-square error and standard deviation of error prediction by combining interaction energies of simulations starting from different conformations. Thereby, different parts of protein-ligand conformational space are sampled in parallel simulations. The iterative LIE framework relies on the assumption that separate simulations explore different local parts of phase space, and do not show transitions to other parts of configurational space that are already covered in parallel simulations. In this work, a method is proposed to (automatically) detect such transitions during the simulations that are performed to construct LIE models and to predict binding affinities. Using noise-canceling techniques and splines to fit time series of the raw data for the interaction energies, transitions during simulation between different parts of phase space are identified. Boolean selection criteria are then applied to determine which parts of the interaction energy trajectories are to be used as input for the LIE calculations. Here we show that this filtering approach benefits the predictive quality of our previous CYP 2D6-aryloxypropanolamine LIE model. In addition, an analysis is performed of the gain in computational efficiency that can be obtained from monitoring simulations using the proposed filtering method and by prematurely terminating simulations accordingly.

Wavelength regulation in bacteriorhodopsin and halorhodopsin: A Pariser-Parr-Pople multireference double excitation configuration interaction study of retinal dyes

NASA Astrophysics Data System (ADS)

Grossjean, Michael F.; Tavan, Paul

1988-04-01

A Pariser-Parr-Pople (PPP) Hamiltonian is employed to study many-electron excitations in protonated and unprotonated retinal Schiff bases. Excited states are described by a multireference double excitation configuration interaction expansion (MRD-CI) and a simplified perturbational treatment. The effects of electron correlation on the spectra of retinal dyes are analyzed and compared with experimental data. It is shown that the spectra of retinal Schiff bases are much more sensitive to the effects of protonation and charge environment than previously assumed. Based on an analysis of observations the computational results demonstrate that varying counterion distance is the essential mechanism of wavelength regulation in the retinal proteins bacteriohodopsin (BR) and halorhodopsin (HR). Spectral properties of intermediates of the photocycles of BR and HR are predicted and it is shown that available spectroscopic data are compatible with a 13,14-cis model of these cycles. Independent evidence is provided that the quantum yield of photoisomerization in BR is 0.6.

Magnetization reversal in magnetic dot arrays: Nearest-neighbor interactions and global configurational anisotropy

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

Van de Wiele, Ben; Fin, Samuele; Pancaldi, Matteo

2016-05-28

Various proposals for future magnetic memories, data processing devices, and sensors rely on a precise control of the magnetization ground state and magnetization reversal process in periodically patterned media. In finite dot arrays, such control is hampered by the magnetostatic interactions between the nanomagnets, leading to the non-uniform magnetization state distributions throughout the sample while reversing. In this paper, we evidence how during reversal typical geometric arrangements of dots in an identical magnetization state appear that originate in the dominance of either Global Configurational Anisotropy or Nearest-Neighbor Magnetostatic interactions, which depends on the fields at which the magnetization reversal setsmore » in. Based on our findings, we propose design rules to obtain the uniform magnetization state distributions throughout the array, and also suggest future research directions to achieve non-uniform state distributions of interest, e.g., when aiming at guiding spin wave edge-modes through dot arrays. Our insights are based on the Magneto-Optical Kerr Effect and Magnetic Force Microscopy measurements as well as the extensive micromagnetic simulations.« less

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.

Redetermined structure, inter-molecular inter-actions and absolute configuration of royleanone.

PubMed

Fun, Hoong-Kun; Chantrapromma, Suchada; Salae, Abdul Wahab; Razak, Ibrahim Abdul; Karalai, Chatchanok

2011-05-01

The structure of the title diterpenoid, C(20)H(28)O(3), {systematic name: (4bS,8aS)-3-hy-droxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octa-hydro-phenanthrene-1,4-dione} is confirmed [Eugster et al. (1993 ▶). Private communication (refcode HACGUN). CCDC, Union Road, Cambridge] and its packing is now described. Its absolute structure was established by refinement against data collected with Cu radiation: the two stereogenic centres both have S configurations. One cyclo-hexane ring adopts a chair conformation whereas the other cyclo-hexane ring is in a half-chair conformation and the benzoquinone ring is slightly twisted. An intra-molecular O-H⋯O hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked into chains along [010] by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions. The packing also features C⋯O [3.131 (3) Å] short contacts.

Optical spectroscopy and system-bath interactions in molecular aggregates with full configuration interaction Frenkel exciton model

NASA Astrophysics Data System (ADS)

Seibt, Joachim; Sláma, Vladislav; Mančal, Tomáš

2016-12-01

Standard application of the Frenkel exciton model neglects resonance coupling between collective molecular aggregate states with different number of excitations. These inter-band coupling terms are, however, of the same magnitude as the intra-band coupling between singly excited states. We systematically derive the Frenkel exciton model from quantum chemical considerations, and identify it as a variant of the configuration interaction method. We discuss all non-negligible couplings between collective aggregate states, and provide compact formulae for their calculation. We calculate absorption spectra of molecular aggregate of carotenoids and identify significant band shifts as a result of inter-band coupling. The presence of inter-band coupling terms requires renormalization of the system-bath coupling with respect to standard formulation, but renormalization effects are found to be weak. We present detailed discussion of molecular dimer and calculate its time-resolved two-dimensional Fourier transformed spectra to find weak but noticeable effects of peak amplitude redistribution due to inter-band coupling.

Ionic interactions in biological and physical systems: a variational treatment.

PubMed

Eisenberg, Bob

2013-01-01

Chemistry is about chemical reactions. Chemistry is about electrons changing their configurations as atoms and molecules react. Chemistry has for more than a century studied reactions as if they occurred in ideal conditions of infinitely dilute solutions. But most reactions occur in salt solutions that are not ideal. In those solutions everything (charged) interacts with everything else (charged) through the electric field, which is short and long range extending to the boundaries of the system. Mathematics has recently been developed to deal with interacting systems of this sort. The variational theory of complex fluids has spawned the theory of liquid crystals (or vice versa). In my view, ionic solutions should be viewed as complex fluids, particularly in the biological and engineering context. In both biology and electrochemistry ionic solutions are mixtures highly concentrated (to approximately 10 M) where they are most important, near electrodes, nucleic ids, proteins, active sites of enzymes, and ionic channels. Ca2+ is always involved in biological solutions because the concentration (really free energy per mole) of Ca2+ in a particular location is the signal that controls many biological functions. Such interacting systems are not simple fluids, and it is no wonder that analysis of interactions, such as the Hofmeister series, rooted in that tradition has not succeeded as one would hope. Here, we present a variational treatment of ard spheres in a frictional dielectric with the hope that such a treatment of an lectrolyte as a complex fluid will be productive. The theory automatically extends to spatially nonuniform boundary conditions and the nonequilibrium systems and flows they produce. The theory is unavoidably self-consistent since differential equations are derived (not assumed) from models of (Helmholtz free) nergy and dissipation of the electrolyte. The origin of the Hofmeister series is (in my view) an inverse problem that becomes well posed when

Spin-orbit configuration interaction calculation of the potential energy curves of iodine oxide

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

Roszak, S.; Krauss, M.; Alekseyev, A.B.

2000-04-06

An ab initio configuration interaction (CI) study including spin-orbit coupling is carried out for the ground and excited states of the IO radical by employing relativistic effective core potentials. The computed spectroscopic constants are in good agreement with available experimental data, with some tendency to underestimate the strength of bonding. The first excited state, a{sup 4}{Sigma}{sup {minus}}, which has not yet been observed experimentally, is predicted to be bound by 30.1 kJ/mol and to have a significantly larger equilibrium distance than the ground state. It is split by spin-orbit interaction into 1/2 and 3/2 components, with the 1/2 component beingmore » the lower one with a calculated spin-orbit splitting of 210 cm{sup {minus}1}. The most interesting state in the low-energy IO spectrum, A{sub 1}{sup 2}{Pi}{sub 3/2}, is shown to be predissociated due to interaction with a number of repulsive electronic states. Predissociation of the A{sup 1}, {nu}{prime} = 0, 1 vibrational levels is attributed to a fairly weak spin-orbit coupling with the {sup 2}{Delta}{sub 3/2} state, while rotationally dependent predissociation of the {nu}{prime} = 2 level is explained by the coupling with the 1/2(III) state having mainly {sup 2}{Sigma}{sup {minus}} character. Strong predissociation of the {nu}{prime} {ge} 4 levels is attributed to interaction with the higher-lying {Omega} = 3/2 states, with predominantly {sup 4}{Sigma}{sup +} and {sup 4}{Delta} origin.« less

Comparison of fully internally and strongly contracted multireference configuration interaction procedures

NASA Astrophysics Data System (ADS)

Sivalingam, Kantharuban; Krupicka, Martin; Auer, Alexander A.; Neese, Frank

2016-08-01

Multireference (MR) methods occupy an important class of approaches in quantum chemistry. In many instances, for example, in studying complex magnetic properties of transition metal complexes, they are actually the only physically satisfactory choice. In traditional MR approaches, single and double excitations are performed with respect to all reference configurations (or configuration state functions, CSFs), which leads to an explosive increase of computational cost for larger reference spaces. This can be avoided by the internal contraction scheme proposed by Meyer and Siegbahn, which effectively reduces the number of wavefunction parameters to their single-reference counterpart. The "fully internally contracted" scheme (FIC) is well known from the popular CASPT2 approach. An even shorter expansion of the wavefunction is possible with the "strong contraction" (SC) scheme proposed by Angeli and Malrieu in their NEVPT2 approach. Promising multireference configuration interaction formulations (MRCI) employing internal contraction and strong contraction have been reported by several authors. In this work, we report on the implementation of the FIC-MRCI and SC-MRCI methodologies, using a computer assisted implementation strategy. The methods are benchmarked against the traditional uncontracted MRCI approach for ground and excited states of small molecules (N2, O2, CO, CO+, OH, CH, and CN). For ground states, the comparison includes the "partially internally contracted" MRCI based on the Celani-Werner ansatz (PC-MRCI). For the three contraction schemes, the average errors range from 2% to 6% of the uncontracted MRCI correlation energies. Excitation energies are reproduced with ˜0.2 eV accuracy. In most cases, the agreement is better than 0.2 eV, even in cases with very large differential correlation contributions as exemplified for the d-d and ligand-to-metal charge transfer transitions of a Cu [NH 3 ] 4 2 + model complex. The benchmark is supplemented with the

Solution of the Euler equations with viscous-inviscid interaction for high Reynolds number transonic flow past wing/body configurations

NASA Technical Reports Server (NTRS)

Koenig, Keith

1986-01-01

The theoretical and numerical bases of a program for the solution of the Euler equations with viscous-inviscid interaction for high Reynolds number transonic flow past wing/body configurations are explained. The emphasis is upon the logic behind the equation development. The program is fully detailed so that the user can quickly become familiar with its operation.

Configuration Effects on Liner Performance

NASA Technical Reports Server (NTRS)

Gerhold, Carl H.; Brown, Martha C.; Jones, Michael G.; Howerton, Brian M.

2012-01-01

The acoustic performance of a duct liner depends not only on the intrinsic properties of the liner but also on the configuration of the duct in which it is used. A series of experiments is performed in the NASA Langley Research Center Curved Duct Test Rig (at Mach 0.275) to evaluate the effect of duct configuration on the acoustic performance of single degree of freedom perforate-over-honeycomb liners. The liners form the sidewalls of the duct's test section. Variations of duct configuration include: asymmetric (liner on one side and hard wall opposite) and symmetric (liner on both sides) wall treatment; inlet and exhaust orientation, in which the sound propagates either against or with the flow; and straight and curved flow path. The effect that duct configuration has on the overall acoustic performance, particularly the shift in frequency and magnitude of peak attenuation, is quantified. The redistribution of incident mode content is shown. The liners constitute the side walls of the liner test section and the scatter of incident horizontal order 1 mode by the asymmetric treatment and order 2 mode by the symmetric treatment into order 0 mode is shown. Scatter of order 0 incident modes into higher order modes is also shown. This redistribution of mode content is significant because it indicates that the liner design can be manipulated such that energy is scattered into more highly attenuated modes, thus enhancing liner performance.

ESL Students' Computer-Mediated Communication Practices: Context Configuration

ERIC Educational Resources Information Center

Shin, Dong-Shin

2006-01-01

This paper examines how context is configured in ESL students' language learning practices through computer-mediated communication (CMC). Specifically, I focus on how a group of ESL students jointly constructed the context of their CMC activities through interactional patterns and norms, and how configured affordances within the CMC environment…

A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene

PubMed Central

2014-01-01

Extended multireference configuration interaction with singles and doubles (MR-CISD) calculations of nitroethylene (H2C=CHNO2) were carried out to investigate the photodynamical deactivation paths to the ground state. The ground (S0) and the first five valence excited electronic states (S1–S5) were investigated. In the first step, vertical excitations and potential energy curves for CH2 and NO2 torsions and CH2 out-of-plane bending starting from the ground state geometry were computed. Afterward, five conical intersections, one between each pair of adjacent states, were located. The vertical calculations mostly confirm the previous assignment of experimental spectrum and theoretical results using lower-level calculations. The conical intersections have as main features the torsion of the CH2 moiety, different distortions of the NO2 group and CC, CN, and NO bond stretchings. In these conical intersections, the NO2 group plays an important role, also seen in excited state investigations of other nitro molecules. Based on the conical intersections found, a photochemical nonradiative deactivation process after a π–π* excitation to the bright S5 state is proposed. In particular, the possibility of NO2 release in the ground state, an important property in nitro explosives, was found to be possible. PMID:25158277

Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

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

Escudero, Daniel, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de; Thiel, Walter, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de

2014-05-21

We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF{sub 6} complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO{sub 4}{sup −}, Cr(CO){sub 6}, [Fe(CN){sub 6}]{sup 4−}, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons withmore » results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.« less

Narcissistic configurations: violence and its absence in treatment.

PubMed

Perelberg, Rosine Jozef

2004-10-01

'On narcissism: An introduction' constitutes a turning point in psychoanalysis. Although narcissism is a concept which has not been explicitly referred to by many important thinkers for decades, it could be said that there is no paper written in psychoanalysis since Freud that does not implicitly take into account the modifications in thinking that the work brought about. In this paper, the author contrasts two types of narcissistic configurations: in the first, the intolerance of the other is dealt with by expulsion and violence; in the second, by withdrawal. The author contrasts patients who express manifest violent behaviour with patients for whom the violent behaviour is absent but who, nevertheless, present similar background histories, which might have led to a prediction of violence. They are also profoundly different in terms of what they provoke in the countertransference. In addition, this paper argues that the treatment of narcissistic personalities has allowed in recent years the understanding of a modality of depression. Following Green, the author argues that, instead of a fruitless debate that involves evolutionary issues around the concept of narcissism, it is necessary to distinguish the narcissistic aspect in any analytic relationship, to identify the narcissistic transference in different types of psychopathologies.

A 0.15-scale study of configuration effects on the aerodynamic interaction between main rotor and fuselage

NASA Technical Reports Server (NTRS)

Trept, Ted

1984-01-01

Hover and forward flight tests were conducted to investigate the mutual aerodynamic interaction between the main motor and fuselage of a conventional helicopter configuration. A 0.15-scale Model 222 two-bladed teetering rotor was combined with a 0.15-scale model of the NASA Ames 40x80-foot wind tunnel 1500 horsepower test stand fairing. Configuration effects were studied by modifying the fairing to simulate a typical helicopter forebody. Separation distance between rotor and body were also investigated. Rotor and fuselage force and moment as well as pressure data are presented in graphical and tabular format. Data was taken over a range of thrust coefficients from 0.002 to 0.007. In forward flight speed ratio was varied from 0.1 to 0.3 with shaft angle varying from +4 to -12 deg. The data show that the rotors effect on the fuselage may be considerably more important to total aircraft performance than the effect of the fuselage on the rotor.

Photoabsorption in sodium clusters: first principles configuration interaction calculations

NASA Astrophysics Data System (ADS)

Priya, Pradip Kumar; Rai, Deepak Kumar; Shukla, Alok

2017-05-01

We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Nan, n = 2 - 6), as well as closed-shell cation clusters (Nan+, n = 3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. These calculations reveal that as far as electron-correlation effects are concerned, core excitations play an important role in determining the optimized ground state geometries of various clusters, thereby requiring all-electron correlated calculations. But, when it comes to low-lying optical excitations, only valence electron correlation effects play an important role, and excellent agreement with the experimental results is obtained within the frozen-core approximation. For the case of Na6, the largest cluster studied in this work, we also discuss the possibility of occurrence of plasmonic resonance in the optical absorption spectrum. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70728-3

Robust and Efficient Spin Purification for Determinantal Configuration Interaction.

PubMed

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

2017-09-12

The limited precision of floating point arithmetic can lead to the qualitative and even catastrophic failure of quantum chemical algorithms, especially when high accuracy solutions are sought. For example, numerical errors accumulated while solving for determinantal configuration interaction wave functions via Davidson diagonalization may lead to spin contamination in the trial subspace. This spin contamination may cause the procedure to converge to roots with undesired ⟨Ŝ 2 ⟩, wasting computer time in the best case and leading to incorrect conclusions in the worst. In hopes of finding a suitable remedy, we investigate five purification schemes for ensuring that the eigenvectors have the desired ⟨Ŝ 2 ⟩. These schemes are based on projection, penalty, and iterative approaches. All of these schemes rely on a direct, graphics processing unit-accelerated algorithm for calculating the S 2 c matrix-vector product. We assess the computational cost and convergence behavior of these methods by application to several benchmark systems and find that the first-order spin penalty method is the optimal choice, though first-order and Löwdin projection approaches also provide fast convergence to the desired spin state. Finally, to demonstrate the utility of these approaches, we computed the lowest several excited states of an open-shell silver cluster (Ag 19 ) using the state-averaged complete active space self-consistent field method, where spin purification was required to ensure spin stability of the CI vector coefficients. Several low-lying states with significant multiply excited character are predicted, suggesting the value of a multireference approach for modeling plasmonic nanomaterials.

Growth of GaAs crystals from the melt in a partially confined configuration

NASA Technical Reports Server (NTRS)

Gatos, Harry C.; Lagowski, Jacek

1988-01-01

The experimental approach was directed along two main goals: (1) the implementation of an approach to melt growth in a partially confined configuration; and (2) the investigation of point defect interaction and electronic characteristics as related to thermal treatment following solidification and stoichiometry. Significant progress was made along both fronts. Crystal growth of GaAs in triangular ampuls was already carried out successfully and consistent with the model. In fact, pronounced surface tension phenomena which cannot be observed in ordinary confinement system were identified and should premit the assessment of Maragoni effects prior to space processing. Regarding thermal treatment, it was discovered that the rate of cooling from elevated temperatures is primarily responsible for a whole class of defect interactions affecting the electronic characteristics of GaAs and that stoichiometry plays a critical role in the quality of GaAs.

SCF and CI calculations of the dipole moment function of ozone. [Self-Consistent Field and Configuration-Interaction

NASA Technical Reports Server (NTRS)

Curtiss, L. A.; Langhoff, S. R.; Carney, G. D.

1979-01-01

The constant and linear terms in a Taylor series expansion of the dipole moment function of the ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory.

How Configural Is the Configural Superiority Effect? A Neuroimaging Investigation of Emergent Features in Visual Cortex

PubMed Central

Fox, Olivia M.; Harel, Assaf; Bennett, Kevin B.

2017-01-01

The perception of a visual stimulus is dependent not only upon local features, but also on the arrangement of those features. When stimulus features are perceptually well organized (e.g., symmetric or parallel), a global configuration with a high degree of salience emerges from the interactions between these features, often referred to as emergent features. Emergent features can be demonstrated in the Configural Superiority Effect (CSE): presenting a stimulus within an organized context relative to its presentation in a disarranged one results in better performance. Prior neuroimaging work on the perception of emergent features regards the CSE as an “all or none” phenomenon, focusing on the contrast between configural and non-configural stimuli. However, it is still not clear how emergent features are processed between these two endpoints. The current study examined the extent to which behavioral and neuroimaging markers of emergent features are responsive to the degree of configurality in visual displays. Subjects were tasked with reporting the anomalous quadrant in a visual search task while being scanned. Degree of configurality was manipulated by incrementally varying the rotational angle of low-level features within the stimulus arrays. Behaviorally, we observed faster response times with increasing levels of configurality. These behavioral changes were accompanied by increases in response magnitude across multiple visual areas in occipito-temporal cortex, primarily early visual cortex and object-selective cortex. Our findings suggest that the neural correlates of emergent features can be observed even in response to stimuli that are not fully configural, and demonstrate that configural information is already present at early stages of the visual hierarchy. PMID:28167924

Simulations of two sedimenting-interacting spheres with different sizes and initial configurations using immersed boundary method

NASA Astrophysics Data System (ADS)

Liao, Chuan-Chieh; Hsiao, Wen-Wei; Lin, Ting-Yu; Lin, Chao-An

2015-06-01

Numerical investigations are carried out for the drafting, kissing and tumbling (DKT) phenomenon of two freely falling spheres within a long container by using an immersed-boundary method. The method is first validated with flows induced by a sphere settling under gravity in a small container for which experimental data are available. The hydrodynamic interactions of two spheres are then studied with different sizes and initial configurations. When a regular sphere is placed below the larger one, the duration of kissing decreases in pace with the increase in diameter ratio. On the other hand, the time duration of the kissing stage increases in tandem with the increase in diameter ratio as the large sphere is placed below the regular one, and there is no DKT interactions beyond threshold diameter ratio. Also, the gap between homogeneous spheres remains constant at the terminal velocity, whereas the gaps between the inhomogeneous spheres increase due to the differential terminal velocity.

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

NASA Astrophysics Data System (ADS)

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

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

Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

NASA Astrophysics Data System (ADS)

Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

2017-08-01

Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

Temporary Stabilization with External Fixator in 'Tripolar' Configuration in Two Steps Treatment of Tibial Pilon Fractures.

PubMed

Daghino, Walter; Messina, Marco; Filipponi, Marco; Alessandro, Massè

2016-01-01

The tibial pilon fractures represent a complex therapeutic problem for the orthopedic surgeon, given the frequent complications and outcomes disabling. The recent medical literature indicates that the best strategy to reduce amount of complications in tibial pilon fractures is two-stages procedure. We describe our experience in the primary stabilization of these fractures. We treated 36 cases with temporary external fixation in a simple configuration, called "tripolar": this is an essential structure (only three screws and three rods), that is possible to perform even without the availability of X-rays and with simple anesthesia or sedation. We found a sufficient mechanical stability for the nursing post-operative, in absence of intraoperative and postoperative problems. The time between trauma and temporary stabilization ranged between 3 and 144 hours; surgical average time was 8.4 minutes. Definitive treatment was carried out with a delay of a minimum of 4 and a maximum of 15 days from the temporary stabilization, always without problems, both in case of ORIF (open reduction, internal fixation) or circular external fixation. Temporary stabilization with external fixator in 'tripolar' configuration seems to be the most effective strategy in two steps treatment of tibial pilon fractures. These preliminary encouraging results must be confirmed by further studies with more cases.

Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions.

PubMed

Kleinschmidt, Martin; van Wüllen, Christoph; Marian, Christel M

2015-03-07

We have employed combined density functional theory and multi-reference configuration interaction methods including spin-orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy)3). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin-orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin-orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the time correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy)3 is C3 symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy)3. For the S1↝T1 non-radiative transition, we compute a rate constant of kISC = 6.9 × 10(12) s(-1) which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T1 state, the T1 → S0 transition densities are localized on one of the phenylpyridyl moieties. In our best quantum chemical model, we obtain phosphorescence

Rabi like angular splitting in Surface Plasmon Polariton - Exciton interaction in ATR configuration

NASA Astrophysics Data System (ADS)

Hassan, Heba; Abdallah, T.; Negm, S.; Talaat, H.

2018-05-01

We have studied the coupling of propagating Surface Plasmon Polaritons (SPP) on silver films and excitons in CdS quantum dots (QDs). We employed the Kretschmann-Raether configuration of the attenuated total reflection (ATR) to propagate the SPP on silver film of thickness 47.5 nm at three different wavelengths. The CdS QD have been chemically synthesized with particular size such that its exciton of energy would resonate with SPP. High resolution transmission electron microscopy (HRTEM) and scan tunneling microscopy (STM) were used to measure the corresponding QDs size and confirm its shape. Further confirmation of the size has been performed by the effective mass approximation (EMA) model utilizing the band gap of the prepared QDs. The band gaps have been measured through UV-vis absorption spectra as well as scan tunneling spectroscopy (STS). The coupling has been observed as two branching dips in the ATR spectra indicating Rabi like splitting. To the best of our knowledge, this is the first time that Rabi interaction is directly observed in an ATR angular spectra. This observation is attributed to the use a high resolution angular scan (±0.005°), in addition to the Doppler width of the laser line as well as the energy distribution of the excitons. The effect of three different linker molecules (TOPO, HDA), (Pyridine) and (Tri-butylamine) as surface ligands, on SPP-Exciton interaction has been examined.

Exponentially more precise quantum simulation of fermions in the configuration interaction representation

NASA Astrophysics Data System (ADS)

Babbush, Ryan; Berry, Dominic W.; Sanders, Yuval R.; Kivlichan, Ian D.; Scherer, Artur; Wei, Annie Y.; Love, Peter J.; Aspuru-Guzik, Alán

2018-01-01

We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require \\widetilde{{ O }}(N) qubits, where N is the number of single-particle spin-orbitals, the CI matrix representation requires \\widetilde{{ O }}(η ) qubits, where η \\ll N is the number of electrons in the molecule of interest. We show that the gate count of our algorithm scales at most as \\widetilde{{ O }}({η }2{N}3t).

Two-electron states of a group-V donor in silicon from atomistic full configuration interactions

NASA Astrophysics Data System (ADS)

Tankasala, Archana; Salfi, Joseph; Bocquel, Juanita; Voisin, Benoit; Usman, Muhammad; Klimeck, Gerhard; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.; Rogge, Sven; Rahman, Rajib

2018-05-01

Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited s -like states of A1 symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

Effect of multilayer substrate configuration in horizontal subsurface flow constructed wetlands: assessment of treatment performance, biofilm development, and solids accumulation.

PubMed

Ding, Yanli; Lyu, Tao; Bai, Shaoyuan; Li, Zhenling; Ding, Haijing; You, Shaohong; Xie, Qinglin

2018-01-01

This study investigates the influence of multilayer substrate configuration in horizontal subsurface flow constructed wetlands (HSCWs) on their treatment performance, biofilm development, and solids accumulation. Three pilot-scale HSCWs were built to treat campus sewage and have been operational for 3 years. The HSCWs included monolayer (CW1), three-layer (CW3), and six-layer (CW6) substrate configurations with hydraulic conductivity of the substrate increasing from the surface to bottom in the multilayer CWs. It was demonstrated the pollutant removal performance after a 3-year operation improved in the multilayer HSCWs (49-80%) compared to the monolayer HSCW (29-41%). Simultaneously, the multilayer HSCWs exhibited significant features that prevented clogging compared to the monolayer configuration. The amount of accumulated solids was notably higher in the monolayer CW compared to multilayer CWs. Further, multilayer HSCWs could delay clogging by providing higher biofilm development for organics removal and consequently, lesser solids accumulations. Principal component analysis strongly supported the visualization of the performance patterns in the present study and showed that multilayer substrate configuration, season, and sampling locations significantly influenced biofilm growth and solids accumulation. Finally, the present study provided important information to support the improved multilayer configured HSCW implication in the future.

Evaluation of Early Ground Control Station Configurations for Interacting with a UAS Traffic Management (UTM) System

NASA Technical Reports Server (NTRS)

Dao, Arik-Quang V.; Martin, Lynne; Mohlenbrink, Christoph; Bienert, Nancy; Wolte, Cynthia; Gomez, Ashley; Claudatos, Lauren; Mercer, Joey

2017-01-01

The purpose of this paper is to report on a human factors evaluation of ground control station design concepts for interacting with an unmanned traffic management system. The data collected for this paper comes from recent field tests for NASA's Unmanned Traffic Management (UTM) project, and covers the following topics; workload, situation awareness, as well as flight crew communication, coordination, and procedures. The goal of this evaluation was to determine if the various software implementations for interacting with the UTM system can be described and classified into design concepts to provide guidance for the development of future UTM interfaces. We begin with a brief description of NASA's UTM project, followed by a description of the test range configuration related to a second development phase. We identified (post hoc) two classes in which the ground control stations could be grouped. This grouping was based on level of display integration. The analysis was exploratory and informal. It was conducted to compare ground stations across those two classes and against the aforementioned topics. Herein, we discuss the results.

Multireference configuration interaction study of the mixed Valence-Rydberg character of the C2H4 1(π,π*) V state

NASA Astrophysics Data System (ADS)

Krebs, Stefan; Buenker, Robert J.

1997-05-01

The spatial extension of the C2H41(π,π*) V state is investigated by means of low selection threshold multireference configuration interaction (CI) calculations employing two atomic orbital (AO) basis sets with different numbers of polarization and Rydberg functions. The results are shown to be nearly independent of the choice of one-electron basis (ground N, triplet T, and singlet V self-consistent field molecular orbitals (SCF MOs)) in forming the many-electron basis for the configuration interaction indicating that the AO basis limit has been closely approached in each case. The calculations indicate that the value for the <ΨV|Σxi2|ΨV>≡V matrix element falls in the 18±1 a02 range, 50% larger than the corresponding values computed for N and T, respectively, for the corresponding N and T states. This result is interpreted to be a consequence of the mixing of diabatic 1(π,π*) valence and 1(π,dπ) Rydberg states in the Franck-Condon region of the V-N transition. The corresponding excitation energy is computed to lie in the 7.90-7.95 eV range, indicating that there is a distinct nonverticality in the measured absorption spectrum which is caused in part by nonadiabatic interactions between the V and 1(π,3py) Rydberg states as a result of torsional motion of the C2H4 molecule.

A High Performance Block Eigensolver for Nuclear Configuration Interaction Calculations

DOE PAGES

Aktulga, Hasan Metin; Afibuzzaman, Md.; Williams, Samuel; ...

2017-06-01

As on-node parallelism increases and the performance gap between the processor and the memory system widens, achieving high performance in large-scale scientific applications requires an architecture-aware design of algorithms and solvers. We focus on the eigenvalue problem arising in nuclear Configuration Interaction (CI) calculations, where a few extreme eigenpairs of a sparse symmetric matrix are needed. Here, we consider a block iterative eigensolver whose main computational kernels are the multiplication of a sparse matrix with multiple vectors (SpMM), and tall-skinny matrix operations. We then present techniques to significantly improve the SpMM and the transpose operation SpMM T by using themore » compressed sparse blocks (CSB) format. We achieve 3-4× speedup on the requisite operations over good implementations with the commonly used compressed sparse row (CSR) format. We develop a performance model that allows us to correctly estimate the performance of our SpMM kernel implementations, and we identify cache bandwidth as a potential performance bottleneck beyond DRAM. We also analyze and optimize the performance of LOBPCG kernels (inner product and linear combinations on multiple vectors) and show up to 15× speedup over using high performance BLAS libraries for these operations. The resulting high performance LOBPCG solver achieves 1.4× to 1.8× speedup over the existing Lanczos solver on a series of CI computations on high-end multicore architectures (Intel Xeons). We also analyze the performance of our techniques on an Intel Xeon Phi Knights Corner (KNC) processor.« less

A High Performance Block Eigensolver for Nuclear Configuration Interaction Calculations

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

Aktulga, Hasan Metin; Afibuzzaman, Md.; Williams, Samuel

As on-node parallelism increases and the performance gap between the processor and the memory system widens, achieving high performance in large-scale scientific applications requires an architecture-aware design of algorithms and solvers. We focus on the eigenvalue problem arising in nuclear Configuration Interaction (CI) calculations, where a few extreme eigenpairs of a sparse symmetric matrix are needed. Here, we consider a block iterative eigensolver whose main computational kernels are the multiplication of a sparse matrix with multiple vectors (SpMM), and tall-skinny matrix operations. We then present techniques to significantly improve the SpMM and the transpose operation SpMM T by using themore » compressed sparse blocks (CSB) format. We achieve 3-4× speedup on the requisite operations over good implementations with the commonly used compressed sparse row (CSR) format. We develop a performance model that allows us to correctly estimate the performance of our SpMM kernel implementations, and we identify cache bandwidth as a potential performance bottleneck beyond DRAM. We also analyze and optimize the performance of LOBPCG kernels (inner product and linear combinations on multiple vectors) and show up to 15× speedup over using high performance BLAS libraries for these operations. The resulting high performance LOBPCG solver achieves 1.4× to 1.8× speedup over the existing Lanczos solver on a series of CI computations on high-end multicore architectures (Intel Xeons). We also analyze the performance of our techniques on an Intel Xeon Phi Knights Corner (KNC) processor.« less

The Periodic Table as a Mnemonic Device for Writing Electronic Configurations.

ERIC Educational Resources Information Center

Mabrouk, Suzanne T.

2003-01-01

Presents an interactive method for using the periodic table as an effective mnemonic for writing electronic configurations. Discusses the intrinsic relevance of configurations to chemistry by building upon past analogies. Addresses pertinent background information, describes the hands-on method, and demonstrates its use. Transforms the traditional…

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo.

PubMed

Overy, Catherine; Booth, George H; Blunt, N S; Shepherd, James J; Cleland, Deidre; Alavi, Ali

2014-12-28

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems.

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

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

Overy, Catherine; Blunt, N. S.; Shepherd, James J.

2014-12-28

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamicmore » itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems.« less

Geometry modeling and multi-block grid generation for turbomachinery configurations

NASA Technical Reports Server (NTRS)

Shih, Ming H.; Soni, Bharat K.

1992-01-01

An interactive 3D grid generation code, Turbomachinery Interactive Grid genERation (TIGER), was developed for general turbomachinery configurations. TIGER features the automatic generation of multi-block structured grids around multiple blade rows for either internal, external, or internal-external turbomachinery flow fields. Utilization of the Bezier's curves achieves a smooth grid and better orthogonality. TIGER generates the algebraic grid automatically based on geometric information provided by its built-in pseudo-AI algorithm. However, due to the large variation of turbomachinery configurations, this initial grid may not always be as good as desired. TIGER therefore provides graphical user interactions during the process which allow the user to design, modify, as well as manipulate the grid, including the capability of elliptic surface grid generation.

Interaction of Fast Ions with Global Plasma Modes in the C-2 Field Reversed Configuration Experiment

NASA Astrophysics Data System (ADS)

Smirnov, Artem; Dettrick, Sean; Clary, Ryan; Korepanov, Sergey; Thompson, Matthew; Trask, Erik; Tuszewski, Michel

2012-10-01

A high-confinement operating regime [1] with plasma lifetimes significantly exceeding past empirical scaling laws was recently obtained by combining plasma gun edge biasing and tangential Neutral Beam Injection (NBI) in the C-2 field-reversed configuration (FRC) experiment [2, 3]. We present experimental and computational results on the interaction of fast ions with the n=2 rotational and n=1 wobble modes in the C-2 FRC. It is found that the n=2 mode is similar to quadrupole magnetic fields in its detrimental effect on the fast ion transport due to symmetry breaking. The plasma gun generates an inward radial electric field, thus stabilizing the n=2 rotational instability without applying the quadrupole magnetic fields. The resultant FRCs are nearly axisymmetric, which enables fast ion confinement. The NBI further suppresses the n=2 mode, improves the plasma confinement characteristics, and increases the plasma configuration lifetime [4]. The n=1 wobble mode has relatively little effect on the fast ion transport, likely due to the approximate axisymmetry about the displaced plasma column. [4pt] [1] M. Tuszewski et al., Phys. Rev. Lett. 108, 255008 (2012).[0pt] [2] M. Binderbauer et al., Phys. Rev. Lett. 105, 045003 (2010).[0pt] [3] H.Y. Guo et al., Phys. Plasmas 18, 056110 (2011).[0pt] [4] M. Tuszewski et al., Phys. Plasmas 19, 056108 (2012)

Correlational Effects of the Molecular-Tilt Configuration and the Intermolecular van der Waals Interaction on the Charge Transport in the Molecular Junction.

PubMed

Shin, Jaeho; Gu, Kyungyeol; Yang, Seunghoon; Lee, Chul-Ho; Lee, Takhee; Jang, Yun Hee; Wang, Gunuk

2018-06-25

Molecular conformation, intermolecular interaction, and electrode-molecule contacts greatly affect charge transport in molecular junctions and interfacial properties of organic devices by controlling the molecular orbital alignment. Here, we statistically investigated the charge transport in molecular junctions containing self-assembled oligophenylene molecules sandwiched between an Au probe tip and graphene according to various tip-loading forces ( F L ) that can control the molecular-tilt configuration and the van der Waals (vdW) interactions. In particular, the molecular junctions exhibited two distinct transport regimes according to the F L dependence (i.e., F L -dependent and F L -independent tunneling regimes). In addition, the charge-injection tunneling barriers at the junction interfaces are differently changed when the F L ≤ 20 nN. These features are associated to the correlation effects between the asymmetry-coupling factor (η), the molecular-tilt angle (θ), and the repulsive intermolecular vdW force ( F vdW ) on the molecular-tunneling barriers. A more-comprehensive understanding of these charge transport properties was thoroughly developed based on the density functional theory calculations in consideration of the molecular-tilt configuration and the repulsive vdW force between molecules.

Driver responses to differing urban work zone configurations.

PubMed

Morgan, J F; Duley, A R; Hancock, P A

2010-05-01

This study reports the results of a simulator-based assessment of driver response to two different urban highway work zone configurations. One configuration represented an existing design which was contrasted with a second configuration that presented a reduced taper length prototype work zone design. Twenty-one drivers navigated the two different work zones in two different conditions, one with and one without a lead vehicle; in this case a bus. Measures of driver speed, braking, travel path, and collision frequency were recorded. Drivers navigated significantly closer to the boundary of the work area in the reduced taper length design. This proximity effect was moderated by the significant interaction between lead vehicle and taper length and such interactive effects were also observed for driver speed at the end of the work zone and the number of collisions observed within the work zone itself. These results suggest that reduced taper length poses an increase in risk to both drivers and work zone personnel, primarily when driver anticipation is reduced by foreshortened viewing distances. Increase in such risk is to a degree offset by the reduction of overall exposure to the work zone that a foreshortened taper creates. The benefits and limitations to a simulation-based approach to the assessment and prediction of driver behavior in different work zone configurations are also discussed. Copyright (c) 2009 Elsevier Ltd. All rights reserved.

Modeling Multivalent Ligand-Receptor Interactions with Steric Constraints on Configurations of Cell-Surface Receptor Aggregates

PubMed Central

Monine, Michael I.; Posner, Richard G.; Savage, Paul B.; Faeder, James R.; Hlavacek, William S.

2010-01-01

Abstract We use flow cytometry to characterize equilibrium binding of a fluorophore-labeled trivalent model antigen to bivalent IgE-FcεRI complexes on RBL cells. We find that flow cytometric measurements are consistent with an equilibrium model for ligand-receptor binding in which binding sites are assumed to be equivalent and ligand-induced receptor aggregates are assumed to be acyclic. However, this model predicts extensive receptor aggregation at antigen concentrations that yield strong cellular secretory responses, which is inconsistent with the expectation that large receptor aggregates should inhibit such responses. To investigate possible explanations for this discrepancy, we evaluate four rule-based models for interaction of a trivalent ligand with a bivalent cell-surface receptor that relax simplifying assumptions of the equilibrium model. These models are simulated using a rule-based kinetic Monte Carlo approach to investigate the kinetics of ligand-induced receptor aggregation and to study how the kinetics and equilibria of ligand-receptor interaction are affected by steric constraints on receptor aggregate configurations and by the formation of cyclic receptor aggregates. The results suggest that formation of linear chains of cyclic receptor dimers may be important for generating secretory signals. Steric effects that limit receptor aggregation and transient formation of small receptor aggregates may also be important. PMID:20085718

Hepatic Arterial Configuration in Relation to the Segmental Anatomy of the Liver; Observations on MDCT and DSA Relevant to Radioembolization Treatment

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

Hoven, Andor F. van den, E-mail: a.f.vandenhoven@umcutrecht.nl; Leeuwen, Maarten S. van, E-mail: m.s.vanleeuwen@umcutrecht.nl; Lam, Marnix G. E. H., E-mail: m.lam@umcutrecht.nl

PurposeCurrent anatomical classifications do not include all variants relevant for radioembolization (RE). The purpose of this study was to assess the individual hepatic arterial configuration and segmental vascularization pattern and to develop an individualized RE treatment strategy based on an extended classification.MethodsThe hepatic vascular anatomy was assessed on MDCT and DSA in patients who received a workup for RE between February 2009 and November 2012. Reconstructed MDCT studies were assessed to determine the hepatic arterial configuration (origin of every hepatic arterial branch, branching pattern and anatomical course) and the hepatic segmental vascularization territory of all branches. Aberrant hepatic arteries weremore » defined as hepatic arterial branches that did not originate from the celiac axis/CHA/PHA. Early branching patterns were defined as hepatic arterial branches originating from the celiac axis/CHA.ResultsThe hepatic arterial configuration and segmental vascularization pattern could be assessed in 110 of 133 patients. In 59 patients (54 %), no aberrant hepatic arteries or early branching was observed. Fourteen patients without aberrant hepatic arteries (13 %) had an early branching pattern. In the 37 patients (34 %) with aberrant hepatic arteries, five also had an early branching pattern. Sixteen different hepatic arterial segmental vascularization patterns were identified and described, differing by the presence of aberrant hepatic arteries, their respective vascular territory, and origin of the artery vascularizing segment four.ConclusionsThe hepatic arterial configuration and segmental vascularization pattern show marked individual variability beyond well-known classifications of anatomical variants. We developed an individualized RE treatment strategy based on an extended anatomical classification.« less

Polysoaps: Configurations and Elasticity

NASA Astrophysics Data System (ADS)

Halperin, A.

1997-03-01

Simple polymers are very long, flexible, linear molecules. Amphiphiles, soaps, are small molecules comprising of a part that prefers water over oil and a part that prefers oil over water. By combining the two we arrive at an interesting, little explored, class of materials: Polysoaps. These comprise of a water soluble backbone incorporating, at intervals, covalently bound amphiphilic monomers. In water, the polymerised amphiphiles aggregate into self assembled units known as micelles. This induces a dramatic modification of the spatial configurations of the polymers. What were featureless random coils now exhibit intramolecular, hierachial self organisation. Due to this self organisation it is necessary to modify the paradigms describing the large scale behaviour of these polymers: Their configurations, dimensions and elasticity. Understanding the behaviour of these polymers is of practical interest because of their wide range of industrial applications, ranging from cosmetics to paper coating. It is of fundamental interest because polysoaps are characterised by a rugged free energy landscape that is reminiscent of complex systems such as proteins and glasses. The talk concerns theoretical arguments regarding the following issues: (i) The design parameters that govern the spatial configurations of the polysoaps, (ii) The interaction between polysoaps and free amphiphiles, (iii) The effect of the intramolecular self organisation on the elasticity of the chains.

Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Tubman, Norm M.; Whaley, K. Birgitta; Head-Gordon, Martin

2017-10-01

Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size, thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI calculation is a weighted set of electronic configurations, which can also be expressed in terms of excitations from a reference configuration. The excitation amplitudes contain information on the complexity of the electronic wave function, but this information is contaminated by contributions from disconnected excitations, i.e., those excitations that are just products of independent lower-level excitations. The unwanted contributions can be removed via a cluster decomposition procedure, making it possible to examine the importance of connected excitations in complicated multireference molecules which are outside the reach of conventional algorithms. We present an implementation of the cluster decomposition analysis and apply it to both true FCI wave functions, as well as wave functions generated from the adaptive sampling CI algorithm. The cluster decomposition is useful for interpreting calculations in chemical studies, as a diagnostic for the convergence of various excitation manifolds, as well as as a guidepost for polynomially scaling electronic structure models. Applications are presented for (i) the double dissociation of water, (ii) the carbon dimer, (iii) the π space of polyacenes, and (iv) the chromium dimer. While the cluster amplitudes exhibit rapid decay with an increasing rank for the first three systems, even connected octuple excitations still appear important in Cr2, suggesting that spin-restricted single-reference coupled-cluster approaches may not be tractable for some problems in transition metal chemistry.

Newly Designed Y-configured Single-Catheter Stenting for the Treatment of Hilar-Type Nonanastomotic Biliary Strictures After Orthotopic Liver Transplantation

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

Wang Changming; Li Xuan, E-mail: lixuanbysy@163.com; Song Shibing

2012-02-15

Purpose: This study was designed to introduce our novel technique of percutaneous single catheter placement into the hilar bile ducts strictures while fulfilling the purpose of bilateral biliary drainage and stenting. We investigated the efficacy and safety of the technique for the treatment of hilar nonanastomotic biliary strictures. Methods: Ten patients who were post-orthotopic liver transplantation between July 2000 and July 2010 were enrolled in this study. Percutaneous Y-configured single-catheter stenting for bilateral bile ducts combined with balloon dilation was designed as the main treatment approach. Technical success rate, clinical indicators, complications, and recurrent rate were analyzed. Results: Technical successmore » rate was 100%. Nine of the ten patients had biochemical normalization, cholangiographic improvement, and clinical symptoms relief. None of them experienced recurrence in a median follow-up of 26 months after completion of therapy and removal of all catheters. Complications were minor and limited to two patients. The one treatment failure underwent a second liver transplantation but died of multiple system organ failure. Conclusions: Percutaneous transhepatic Y-configured single-catheter stenting into the hilar bile ducts is technically feasible. The preliminary trial of this technique combined with traditional PTCD or choledochoscopy for the treatment of hilar biliary strictures after orthotopic liver transplantation appeared to be effective and safe. Yet, further investigation is needed.« less

Highly correlated configuration interaction calculations on water with large orbital bases

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

Almora-Díaz, César X., E-mail: xalmora@fisica.unam.mx

2014-05-14

A priori selected configuration interaction (SCI) with truncation energy error [C. F. Bunge, J. Chem. Phys. 125, 014107 (2006)] and CI by parts [C. F. Bunge and R. Carbó-Dorca, J. Chem. Phys. 125, 014108 (2006)] are used to approximate the total nonrelativistic electronic ground state energy of water at fixed experimental geometry with CI up to sextuple excitations. Correlation-consistent polarized core-valence basis sets (cc-pCVnZ) up to sextuple zeta and augmented correlation-consistent polarized core-valence basis sets (aug-cc-pCVnZ) up to quintuple zeta quality are employed. Truncation energy errors range between less than 1 μhartree, and 100 μhartree for the largest orbital set. Coupledmore » cluster CCSD and CCSD(T) calculations are also obtained for comparison. Our best upper bound, −76.4343 hartree, obtained by SCI with up to sextuple excitations with a cc-pCV6Z basis recovers more than 98.8% of the correlation energy of the system, and it is only about 3 kcal/mol above the “experimental” value. Despite that the present energy upper bounds are far below all previous ones, comparatively large dispersion errors in the determination of the extrapolated energies to the complete basis set do not allow to determine a reliable estimation of the full CI energy with an accuracy better than 0.6 mhartree (0.4 kcal/mol)« 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.

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.

Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.

PubMed

Sims, James S

2017-12-28

In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1 S ground states of the beryllium isoelectronic sequence. The Li - ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li - ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li - which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r 12 r 34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.

Nanomechanics modeling of carbon nanotubes interacting with surfaces in various configurations

NASA Astrophysics Data System (ADS)

Wu, Yu-Chiao

Carbon nanotubes (CNTs) have been widely used as potential components in reported nanoelectromechanical (NEM) devices due to their excellent mechanical and electrical properties. This thesis models the experiments by the continuum mechanics in two distinct scenarios. In the first situation, measurements are made of CNT configurations after manipulations. Modeling is then used to determine the interfacial properties during the manipulation which led to the observed configuration. This technique is used to determine the shear stress between a SWNT bundle and other materials. During manipulation, a SWNT bundle slipped on two micro-cantilevers. According to the slack due to the slippage after testing and the device configuration, the shear stress between a SWNT bundle and other materials can be determined. In another model, the work of adhesion was determined on two accidentally fabricated devices. Through the configuration of two SWNT adhered bundles and the force-distance curves measured by an atomic force microscope (AFM), modeling was used to determine the work of adhesion between two bundles and the shear stress at the SWNT-substrate interface. In the second situation, modeling is used in a more traditional fashion to make theoretical predictions as to how a device will operate. Using this technique, the actuation mechanism of a single-trench SWNT-based switch was investigated. During the actuation, the deflection-induced tension causes the SWNT bundle to slip on both platforms and to be partially peeled from two side recessed electrodes. These effects produce a slack which reduces the threshold voltages subsequent to the first actuation. The result shows excellent agreement between the theory and the measurement. Furthermore, the operation of a double-trenched SWNT-based switch was investigated. A slack is produced in the 1st actuated trench region by the slip and peeling effects. This slack reduces the 2nd actuation voltage in the neighbor trench. Finally, the

Temporary Stabilization with External Fixator in ‘Tripolar’ Configuration in Two Steps Treatment of Tibial Pilon Fractures

PubMed Central

Daghino, Walter; Messina, Marco; Filipponi, Marco; Alessandro, Massè

2016-01-01

Background: The tibial pilon fractures represent a complex therapeutic problem for the orthopedic surgeon, given the frequent complications and outcomes disabling. The recent medical literature indicates that the best strategy to reduce amount of complications in tibial pilon fractures is two-stages procedure. We describe our experience in the primary stabilization of these fractures. Methods: We treated 36 cases with temporary external fixation in a simple configuration, called "tripolar": this is an essential structure (only three screws and three rods), that is possible to perform even without the availability of X-rays and with simple anesthesia or sedation. Results: We found a sufficient mechanical stability for the nursing post-operative, in absence of intraoperative and postoperative problems. The time between trauma and temporary stabilization ranged between 3 and 144 hours; surgical average time was 8.4 minutes. Definitive treatment was carried out with a delay of a minimum of 4 and a maximum of 15 days from the temporary stabilization, always without problems, both in case of ORIF (open reduction, internal fixation) or circular external fixation Conclusion: Temporary stabilization with external fixator in ‘tripolar’ configuration seems to be the most effective strategy in two steps treatment of tibial pilon fractures. These preliminary encouraging results must be confirmed by further studies with more cases. PMID:27123151

Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy.

PubMed

Bytautas, Laimutis; Henderson, Thomas M; Jiménez-Hoyos, Carlos A; Ellis, Jason K; Scuseria, Gustavo E

2011-07-28

We explore the concept of seniority number (defined as the number of unpaired electrons in a determinant) when applied to the problem of electron correlation in atomic and molecular systems. Although seniority is a good quantum number only for certain model Hamiltonians (such as the pairing Hamiltonian), we show that it provides a useful partitioning of the electronic full configuration interaction (FCI) wave function into rapidly convergent Hilbert subspaces whose weight diminishes as its seniority number increases. The primary focus of this study is the adequate description of static correlation effects. The examples considered are the ground states of the helium, beryllium, and neon atoms, the symmetric dissociation of the N(2) and CO(2) molecules, as well as the symmetric dissociation of an H(8) hydrogen chain. It is found that the symmetry constraints that are normally placed on the spatial orbitals greatly affect the convergence rate of the FCI expansion. The energy relevance of the seniority zero sector (determinants with all paired electrons) increases dramatically if orbitals of broken spatial symmetry (as those commonly used for Hubbard Hamiltonian studies) are allowed in the wave function construction. © 2011 American Institute of Physics

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

NASA Astrophysics Data System (ADS)

Petersson, George A.; Malick, David K.; Frisch, Michael J.; Braunstein, Matthew

2006-07-01

Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of n-tuple-ζ augmented polarized (nZaP) basis sets (n =2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e -,8orb)-CISD/3ZaP calculations gives the Re, ωe, ωeXe, Te, and De for these eight states with rms errors of 0.0006Å, 4.43cm-1, 0.35cm-1, 0.063eV, and 0.018eV, respectively.

Local random configuration-tree theory for string repetition and facilitated dynamics of glass

NASA Astrophysics Data System (ADS)

Lam, Chi-Hang

2018-02-01

We derive a microscopic theory of glassy dynamics based on the transport of voids by micro-string motions, each of which involves particles arranged in a line hopping simultaneously displacing one another. Disorder is modeled by a random energy landscape quenched in the configuration space of distinguishable particles, but transient in the physical space as expected for glassy fluids. We study the evolution of local regions with m coupled voids. At a low temperature, energetically accessible local particle configurations can be organized into a random tree with nodes and edges denoting configurations and micro-string propagations respectively. Such trees defined in the configuration space naturally describe systems defined in two- or three-dimensional physical space. A micro-string propagation initiated by a void can facilitate similar motions by other voids via perturbing the random energy landscape, realizing path interactions between voids or equivalently string interactions. We obtain explicit expressions of the particle diffusion coefficient and a particle return probability. Under our approximation, as temperature decreases, random trees of energetically accessible configurations exhibit a sequence of percolation transitions in the configuration space, with local regions containing fewer coupled voids entering the non-percolating immobile phase first. Dynamics is dominated by coupled voids of an optimal group size, which increases as temperature decreases. Comparison with a distinguishable-particle lattice model (DPLM) of glass shows very good quantitative agreements using only two adjustable parameters related to typical energy fluctuations and the interaction range of the micro-strings.

IGGy: An interactive environment for surface grid generation

NASA Technical Reports Server (NTRS)

Prewitt, Nathan C.

1992-01-01

A graphically interactive derivative of the EAGLE boundary code is presented. This code allows the user to interactively build and execute commands and immediately see the results. Strong ties with a batch oriented script language are maintained. A generalized treatment of grid definition parameters allows a more generic definition of the grid generation process and allows the generation of command scripts which can be applied to topologically similar configurations. The use of the graphical user interface is outlined and example applications are presented.

HORIZONTAL CONFIGURATION OF THE LASAGNA (TM) TREATMENT TECHNOLOGY USER GUIDE

EPA Science Inventory

This report is a user's guide that discusses the technology and operations unique to the installation and operation of the horizontal configuration of the Lasagna? integrated soil remediation technology. This technology, called Lasagna? because of the layers of electrodes and tr...

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.

PubMed

Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

2013-07-28

We report development of the multireference configuration interaction (MRCI) method that can use active space scalable to much larger size references than has previously been possible. The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry offers the ability to describe static correlation in a large active space. The present MRCI method provides a critical correction to the DMRG reference by including high-level dynamic correlation through the CI treatment. When the DMRG and MRCI theories are combined (DMRG-MRCI), the full internal contraction of the reference in the MRCI ansatz, including contraction of semi-internal states, plays a central role. However, it is thought to involve formidable complexity because of the presence of the five-particle rank reduced-density matrix (RDM) in the Hamiltonian matrix elements. To address this complexity, we express the Hamiltonian matrix using commutators, which allows the five-particle rank RDM to be canceled out without any approximation. Then we introduce an approximation to the four-particle rank RDM by using a cumulant reconstruction from lower-particle rank RDMs. A computer-aided approach is employed to derive the exceedingly complex equations of the MRCI in tensor-contracted form and to implement them into an efficient parallel computer code. This approach extends to the size-consistency-corrected variants of MRCI, such as the MRCI+Q, MR-ACPF, and MR-AQCC methods. We demonstrate the capability of the DMRG-MRCI method in several benchmark applications, including the evaluation of single-triplet gap of free-base porphyrin using 24 active orbitals.

Transonic Navier-Stokes computations of strake-generated vortex interactions for a fighter-like configuration

NASA Technical Reports Server (NTRS)

Reznick, Steve

1988-01-01

Transonic Euler/Navier-Stokes computations are accomplished for wing-body flow fields using a computer program called Transonic Navier-Stokes (TNS). The wing-body grids are generated using a program called ZONER, which subdivides a coarse grid about a fighter-like aircraft configuration into smaller zones, which are tailored to local grid requirements. These zones can be either finely clustered for capture of viscous effects, or coarsely clustered for inviscid portions of the flow field. Different equation sets may be solved in the different zone types. This modular approach also affords the opportunity to modify a local region of the grid without recomputing the global grid. This capability speeds up the design optimization process when quick modifications to the geometry definition are desired. The solution algorithm embodied in TNS is implicit, and is capable of capturing pressure gradients associated with shocks. The algebraic turbulence model employed has proven adequate for viscous interactions with moderate separation. Results confirm that the TNS program can successfully be used to simulate transonic viscous flows about complicated 3-D geometries.

Aptitude-Treatment Interaction Research: Implications for Physical Education.

ERIC Educational Resources Information Center

Silverman, Stephen

The aptitude-treatment interaction (ATI) design focuses on teacher effectiveness and on how the effectiveness of the teacher interacts with the stable characteristics of the student. The underlying assumptions of the ATI design are similar to and an extension of other teacher effectiveness research designs, such as the process-product design. The…

Symplectic no-core configuration interaction framework for ab initio nuclear structure. II. Structure of rotational states

NASA Astrophysics Data System (ADS)

Caprio, Mark A.; McCoy, Anna E.; Dytrych, Tomas

2017-09-01

Rotational band structure is readily apparent as an emergent phenomenon in ab initio nuclear many-body calculations of light nuclei, despite the incompletely converged nature of most such calculations at present. Nuclear rotation in light nuclei can be analyzed in terms of approximate dynamical symmetries of the nuclear many-body problem: in particular, Elliott's SU (3) symmetry of the three-dimensional harmonic oscillator and the symplectic Sp (3 , R) symmetry of three-dimensional phase space. Calculations for rotational band members in the ab initio symplectic no-core configuration interaction (SpNCCI) framework allow us to directly examine the SU (3) and Sp (3 , R) nature of rotational states. We present results for rotational bands in p-shell nuclei. Supported by the US DOE under Award No. DE-FG02-95ER-40934 and the Czech Science Foundation under Grant No. 16-16772S.

Innovation Configurations: Analyzing the Adaptations of Innovations.

ERIC Educational Resources Information Center

Hall, Gene E.; Loucks, Susan F.

When implementing an innovation, a multitude of components interact to change not only the users, but the innovation as well. This guide explains the concept of innovation configurations, or adaptations made in innovations during implementation. After presenting and discussing past research on innovation changes, the report outlines a five step…

Compensation of the long-range beam-beam interactions as a path towards new configurations for the high luminosity LHC

DOE PAGES

Fartoukh, Stéphane; Valishev, Alexander; Papaphilippou, Yannis; ...

2015-12-01

Colliding bunch trains in a circular collider demands a certain crossing angle in order to separate the two beams transversely after the collision. The magnitude of this crossing angle is a complicated function of the bunch charge, the number of long-range beam-beam interactions, of β* and type of optics (flat or round), and possible compensation or additive effects between several low-β insertions in the ring depending on the orientation of the crossing plane at each interaction point. About 15 years ago, the use of current bearing wires was proposed at CERN in order to mitigate the long-range beam-beam effects [J.P. Koutchouk,more » CERN Report No. LHC-Project-Note 223, 2000], therefore offering the possibility to minimize the crossing angle with all the beneficial effects this might have: on the luminosity performance by reducing the need for crab-cavities or lowering their voltage, on the required aperture of the final focus magnets, on the strength of the orbit corrector involved in the crossing bumps, and finally on the heat load and radiation dose deposited in the final focus quadrupoles. In this paper, a semianalytical approach is developed for the compensation of the long-range beam-beam interactions with current wires. This reveals the possibility of achieving optimal correction through a careful adjustment of the aspect ratio of the β functions at the wire position. We consider the baseline luminosity upgrade plan of the Large Hadron Collider (HL-LHC project), and compare it to alternative scenarios, or so-called ''configurations,'' where modifications are applied to optics, crossing angle, or orientation of the crossing plane in the two low-β insertions of the ring. Furthermore, for all these configurations, the beneficial impact of beam-beam compensation devices is then demonstrated on the tune footprint, the dynamical aperture, and/or the frequency map analysis of the nonlinear beam dynamics as the main figures of merit.« less

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

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

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2014-01-14

A recently reported algorithm for representing adiabatic states coupled by conical intersections using a quasi-diabatic state Hamiltonian in four and five atom systems is extended to treat nonadiabatic processes in considerably larger molecules. The method treats all internal degrees of freedom and uses electronic structure data from ab initio multireference configuration interaction wave functions with nuclear configuration selection based on quasi-classical surface hopping trajectories. The method is shown here to be able to treat ∼30 internal degrees of freedom including dissociative and large amplitude internal motion. Two procedures are introduced which are essential to the algorithm, a null space projectormore » which removes basis functions from the fitting process until they are needed and a partial diagonalization technique which allows for automated, but accurate, treatment of the vicinity of extended seams of conical intersections of two or more states. These procedures are described in detail. The method is illustrated using the photodissociaton of phenol, C{sub 6}H{sub 5}OH(X{sup ~1}A{sup ′}) + hv → C{sub 6}H{sub 5}OH(A{sup ~1}A{sup ′}, B{sup ~1}A{sup ′′}) → C{sub 6}H{sub 5}O(X{sup ~2}B{sub 1}, A{sup ~2}B{sub 2}) + H as a test case. Ab initio electronic structure data for the 1,2,3{sup 1}A states of phenol, which are coupled by conical intersections, are obtained from multireference first order configuration interaction wave functions. The design of bases to simultaneously treat large amplitude motion and dissociation is described, as is the ability of the fitting procedure to smooth the irregularities in the electronic energies attributable to the orbital changes that are inherent to nonadiabatic processes.« less

Mental health indicator interaction in predicting substance abuse treatment outcomes in nevada.

PubMed

Greenfield, Lawrence; Wolf-Branigin, Michael

2009-01-01

Indicators of co-occurring mental health and substance abuse problems routinely collected at treatment admission in 19 State substance abuse treatment systems include a dual diagnosis and a State mental health (cognitive impairment) agency referral. These indicators have yet to be compared as predictors of treatment outcomes. 1. Compare both indices as outcomes predictors individually and interactively. 2. Assess relationship of both indices to other client risk factors, e.g., physical/sexual abuse. Client admission and discharge records from the Nevada substance abuse treatment program, spanning 1995-2001 were reviewed (n = 17,591). Logistic regression analyses predicted treatment completion with significant improvement (33%) and treatment readmission following discharge (21%). Using Cox regression, the number of days from discharge to treatment readmission was predicted. Examined as predictors were two mental health indicators and their interaction with other admission and treatment variables controlled. Neither mental health indicator alone significantly predicted any of the three outcomes; however, the interaction between the two indicators significantly predicted each outcome (p < .05). Having both indices was highly associated with physical/sexual abuse, domestic violence, homelessness, out of labor force and prior treatment. Indicator interactions may help improve substance abuse treatment outcomes prediction.

Configuration-specific electronic structure of strongly interacting interfaces: TiOPc on Cu(110)

NASA Astrophysics Data System (ADS)

Maughan, Bret; Zahl, Percy; Sutter, Peter; Monti, Oliver L. A.

2017-12-01

We use low-temperature scanning tunneling microscopy in combination with angle-resolved ultraviolet and two-photon photoemission spectroscopy to investigate the interfacial electronic structure of titanyl phthalocyanine (TiOPc) on Cu(110). We show that the presence of two unique molecular adsorption configurations is crucial for a molecular-level analysis of the hybridized interfacial electronic structure. Specifically, thermally induced self-assembly exposes marked adsorbate-configuration-specific contributions to the interfacial electronic structure. The results of this work demonstrate an avenue towards understanding and controlling interfacial electronic structure in chemisorbed films even for the case of complex film structure.

Configuration aerodynamics

NASA Technical Reports Server (NTRS)

Polhamus, E. C.; Gloss, B. B.

1981-01-01

Static aerodynamic research related to aircraft configurations in their cruise or combat modes is discussed. Subsonic transport aircraft, transonic tactical aircraft, and slender wing aircraft are considered. The status and plans of Langley's NTF configuration research program are reviewed. Recommendations for near term configuration research are made.

Prospective evaluation of a newly designed T-configured stent graft system for palliative treatment of advanced hilar malignant biliary obstructions.

PubMed

Gwon, Dong Il; Ko, Gi-Young; Yoon, Hyun-Ki; Kim, Jin Hyoung; Lee, Jae Myeong; Ohm, Joon-Young; Sung, Kyu-Bo

2010-09-01

To investigate the technical and clinical safety and efficacy of using a newly designed T-configured stent graft for palliative treatment of advanced hilar malignant biliary obstructions. This is a prospective study that enrolled 30 patients who had malignant hilar obstructions from May 2007 to November 2008. All patients were treated with percutaneous transhepatic placement of two specially designed stent grafts in a T configuration. Technical success, evaluation of blocked branching ducts, complications, clinical success, stent patency time, and patient survival rates were analyzed. Stent graft deployment was technically successful in all patients. The bilirubin level and the bile duct diameter decreases were statistically significant after stent placement (P < .001), and all patients showed clinical improvement. Minor complications, including procedure-related complications (self-limiting hemobilia [n = 3], perihepatic biloma [n = 1], and acute pancreatitis [n = 1]) and rapidly resolving cholangitis (n = 5), occurred in ten patients (33.3%). Major complications, including acute cholecystitis, occurred in three patients (10%). Stent occlusion occurred in 12 patients (40%) after a mean period of 160 days (range, 82-307 days). The median survival and stent patency times were 334 days (range, 195.6-472.4 days) and 279 days (range, 194.7-363.3 days), respectively. There were no statistical differences in age, sex, Bismuth type, or number of blocked branching ducts. The initial results of percutaneous palliative treatment of advanced hilar malignancies with T-configured stent grafts suggest that they are safe and potentially clinically effective. Copyright 2010 SIR. Published by Elsevier Inc. All rights reserved.

Fractional Factorial Experiment Designs to Minimize Configuration Changes in Wind Tunnel Testing

NASA Technical Reports Server (NTRS)

DeLoach, Richard; Cler, Daniel L.; Graham, Albert B.

2002-01-01

This paper serves as a tutorial to introduce the wind tunnel research community to configuration experiment designs that can satisfy resource constraints in a configuration study involving several variables, without arbitrarily eliminating any of them from the experiment initially. The special case of a configuration study featuring variables at two levels is examined in detail. This is the type of study in which each configuration variable has two natural states - 'on or off', 'deployed or not deployed', 'low or high', and so forth. The basic principles are illustrated by results obtained in configuration studies conducted in the Langley National Transonic Facility and in the ViGYAN Low Speed Tunnel in Hampton, Virginia. The crucial role of interactions among configuration variables is highlighted with an illustration of difficulties that can be encountered when they are not properly taken into account.

Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction.

PubMed

Oyeyemi, Victor B; Pavone, Michele; Carter, Emily A

2011-12-09

Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical underpinnings of reactions, such as bond dissociation energies (BDEs). The accurate prediction of these particular properties (BDEs) are challenging for ab initio methods based on perturbative corrections or coupled cluster expansions of the single-determinant Hartree-Fock wave function: the processes of bond breaking and forming are inherently multi-configurational and require an accurate description of non-dynamical electron correlation. To this end, we present a systematic ab initio approach for computing BDEs that is based on three components: 1) multi-reference single and double excitation configuration interaction (MRSDCI) for the electronic energies; 2) a two-parameter scheme for extrapolating MRSDCI energies to the complete basis set limit; and 3) DFT-B3LYP calculations of minimum-energy structures and vibrational frequencies to account for zero point energy and thermal corrections. We validated our methodology against a set of reliable experimental BDE values of CC and CH bonds of hydrocarbons. The goal of chemical accuracy is achieved, on average, without applying any empirical corrections to the MRSDCI electronic energies. We then use this composite scheme to make predictions of BDEs in a large number of hydrocarbon molecules for which there are no experimental data, so as to provide needed thermochemical estimates for fuel molecules. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Impact of Multileaf Collimator Configuration Parameters on the Dosimetric Accuracy of 6-MV Intensity-Modulated Radiation Therapy Treatment Plans.

PubMed

Petersen, Nick; Perrin, David; Newhauser, Wayne; Zhang, Rui

2017-01-01

The purpose of this study was to evaluate the impact of selected configuration parameters that govern multileaf collimator (MLC) transmission and rounded leaf offset in a commercial treatment planning system (TPS) (Pinnacle 3 , Philips Medical Systems, Andover, MA, USA) on the accuracy of intensity-modulated radiation therapy (IMRT) dose calculation. The MLC leaf transmission factor was modified based on measurements made with ionization chambers. The table of parameters containing rounded-leaf-end offset values was modified by measuring the radiation field edge as a function of leaf bank position with an ionization chamber in a scanning water-tank dosimetry system and comparing the locations to those predicted by the TPS. The modified parameter values were validated by performing IMRT quality assurance (QA) measurements on 19 gantry-static IMRT plans. Planar dose measurements were performed with radiographic film and a diode array (MapCHECK2) and compared to TPS calculated dose distributions using default and modified configuration parameters. Based on measurements, the leaf transmission factor was changed from a default value of 0.001 to 0.005. Surprisingly, this modification resulted in a small but statistically significant worsening of IMRT QA gamma-index passing rate, which revealed that the overall dosimetric accuracy of the TPS depends on multiple configuration parameters in a manner that is coupled and not intuitive because of the commissioning protocol used in our clinic. The rounded leaf offset table had little room for improvement, with the average difference between the default and modified offset values being -0.2 ± 0.7 mm. While our results depend on the current clinical protocols, treatment unit and TPS used, the methodology used in this study is generally applicable. Different clinics could potentially obtain different results and improve their dosimetric accuracy using our approach.

The Periodic Table as a Mnemonic Device for Writing Electronic Configurations

NASA Astrophysics Data System (ADS)

Mabrouk, Suzanne T.

2003-08-01

Lectures on electronic configurations often appear boring and intangible to many students. This topic can become engaging and interesting through the use of an interactive method based on the periodic table. Using a periodic table with shell and subshell designations in each square, students learn the patterns or the periodicity to the electronic configurations of the elements. Students are then encouraged to commit these patterns to memory through rehearsal in class. With the standard periodic table and the memorized patterns, students are shown that electronic configurations can be determined. Although students often appear mystified by the topic of electronic configurations, especially when its relevance to chemistry is absent, students' understanding can be improved easily by making connections and using analogy as the activity described here does.

Studies of excited states of HeH by the multi-reference configuration-interaction method

NASA Astrophysics Data System (ADS)

Lee, Chun-Woo; Gim, Yeongrok

2013-11-01

The excited states of a HeH molecule for an n of up to 4 are studied using the multi-reference configuration-interaction method and Kaufmann's Rydberg basis functions. The advantages of using two different ways of locating Rydberg orbitals, either on the atomic nucleus or at the charge centre of molecules, are exploited by limiting their application to different ranges of R. Using this method, the difference between the experimental binding energies of the lower Rydberg states obtained by Ketterle and the ab initio results obtained by van Hemert and Peyerimhoff is reduced from a few hundreds of wave numbers to a few tens of wave numbers. A substantial improvement in the accuracy allows us to obtain quantum defect curves characterized by the correct behaviour. We obtain several Rydberg series that have more than one member, such as the ns series (n = 2, 3 and 4), npσ series (n = 3 and 4), npπ (n = 2, 3, 4) series and ndπ (n = 3, 4) series. These quantum defect curves are compared to the quantum defect curves obtained by the R-matrix or the multichannel quantum defect theory methods.

Intersystem-crossing and phosphorescence rates in fac-Ir{sup III}(ppy){sub 3}: A theoretical study involving multi-reference configuration interaction wavefunctions

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

Kleinschmidt, Martin; Marian, Christel M., E-mail: Christel.Marian@hhu.de; Wüllen, Christoph van

2015-03-07

We have employed combined density functional theory and multi-reference configuration interaction methods including spin–orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy){sub 3}). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin–orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin–orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the timemore » correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy){sub 3} is C{sub 3} symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy){sub 3}. For the S{sub 1}↝T{sub 1} non-radiative transition, we compute a rate constant of k{sub ISC} = 6.9 × 10{sup 12} s{sup −1} which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T{sub 1} state, the T{sub 1} → S{sub 0} transition densities are localized on one of the

Qualitative Treatment-Subgroup Interactions in a Randomized Clinical Trial of Treatments for Adolescents with ADHD: Exploring What Cognitive-Behavioral Treatment Works for Whom

PubMed Central

Geurts, Hilde M.; Prins, Pier J. M.; Van Mechelen, Iven; Van der Oord, Saskia

2016-01-01

Objective This study explored qualitative treatment-subgroup interactions within data of a RCT with two cognitive behavioral treatments (CBT) for adolescents with ADHD: a planning-focused (PML) and a solution-focused CBT (SFT). Qualitative interactions imply that which treatment is best differs across subgroups of patients, and are therefore most relevant for personalized medicine. Methods Adolescents with ADHD (N = 159) received either PML or SFT. Pre-, post- and three-month follow-up data were gathered on parent-rated ADHD symptoms and planning problems. Pretreatment characteristics were explored as potential qualitative moderators of pretest to follow-up treatment effects, using an innovative analyses technique (QUINT; Dusseldorp & Van Mechelen, 2014). In addition, qualitative treatment-subgroup interactions for the therapeutic changes from pre- to posttest and from post- to follow-up test were investigated. Results For the entire time span from pretest to follow-up only a quantitative interaction was found, while from posttest to follow-up qualitative interactions were found: Adolescents with less depressive symptoms but more anxiety symptoms showed more improvement when receiving PML than SFT, while for other adolescents the effects of PML and SFT were comparable. Discussion Whereas subgroups in both treatments followed different trajectories, no subgroup was found for which SFT outperformed PML in terms of the global change in symptoms from pretest to three months after treatment. This implies that, based on this exploratory study, there is no need for personalized treatment allocation with regard to the CBTs under study for adolescents with ADHD. However, for a subgroup with comorbid anxiety symptoms but low depression PML clearly appears the treatment of preference. Trial Registration Nederlands Trial Register NTR2142 PMID:26977602

Qualitative Treatment-Subgroup Interactions in a Randomized Clinical Trial of Treatments for Adolescents with ADHD: Exploring What Cognitive-Behavioral Treatment Works for Whom.

PubMed

Boyer, Bianca E; Doove, Lisa L; Geurts, Hilde M; Prins, Pier J M; Van Mechelen, Iven; Van der Oord, Saskia

2016-01-01

This study explored qualitative treatment-subgroup interactions within data of a RCT with two cognitive behavioral treatments (CBT) for adolescents with ADHD: a planning-focused (PML) and a solution-focused CBT (SFT). Qualitative interactions imply that which treatment is best differs across subgroups of patients, and are therefore most relevant for personalized medicine. Adolescents with ADHD (N = 159) received either PML or SFT. Pre-, post- and three-month follow-up data were gathered on parent-rated ADHD symptoms and planning problems. Pretreatment characteristics were explored as potential qualitative moderators of pretest to follow-up treatment effects, using an innovative analyses technique (QUINT; Dusseldorp & Van Mechelen, 2014). In addition, qualitative treatment-subgroup interactions for the therapeutic changes from pre- to posttest and from post- to follow-up test were investigated. For the entire time span from pretest to follow-up only a quantitative interaction was found, while from posttest to follow-up qualitative interactions were found: Adolescents with less depressive symptoms but more anxiety symptoms showed more improvement when receiving PML than SFT, while for other adolescents the effects of PML and SFT were comparable. Whereas subgroups in both treatments followed different trajectories, no subgroup was found for which SFT outperformed PML in terms of the global change in symptoms from pretest to three months after treatment. This implies that, based on this exploratory study, there is no need for personalized treatment allocation with regard to the CBTs under study for adolescents with ADHD. However, for a subgroup with comorbid anxiety symptoms but low depression PML clearly appears the treatment of preference. Nederlands Trial Register NTR2142.

Aptitude x Treatment Interactions: Implications for Patient Education Research.

ERIC Educational Resources Information Center

Holloway, Richard L.; And Others

1988-01-01

Aptitude treatment interaction (ATI) identifies patient characteristics and optimal instructional treatments, is compatible with psychological theories and clinical approaches, and offers a specific methodology for approaching existing problems in a new way. This article presents studies in which ATI has illuminated patient needs and treatments…

Mixed configuration ground state in iron(II) phthalocyanine

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

Fernández-Rodríguez, Javier; Toby, Brian; van Veenendaal, Michel

2015-06-01

We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spinmore » moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.« less

Configuration selection for a 450-passenger ultraefficient 2020 aircraft

NASA Astrophysics Data System (ADS)

Paulus, D.; Salmon, T.; Mohr, B.; Roessler, C.; Petersson, Ӧ.; Stroscher, F.; Baier, H.; Hornung, M.

2013-12-01

This paper describes the configuration selection process in the FP7 project ACFA (Active Control for Flexible Aircraft) 2020 in view of the Advisory Council for Aeronautics Research in Europe (ACARE) aims. The design process challenges and the comparison of a blended wing body (BWB) aircraft with a wide body carry-through wing box (CWB) configuration are described in detail. Furthermore, the interactions between the conceptual design and structural design using multidisciplinary design optimization (MDO) to rapidly generate and adapt structural models to design changes and provide early feedback of mass and center of gravity values for these nontraditional configurations are discussed. Comparison of the two concepts determined that the developed all-lifting BWB airframe has the potential for a significant reduced fuel consumption compared to the CWB.

Configuration-interaction relativistic-many-body-perturbation-theory calculations of photoionization cross sections from quasicontinuum oscillator strengths

DOE PAGES

Savukov, I. M.; Filin, D. V.

2014-12-29

Many applications are in need of accurate photoionization cross sections, especially in the case of complex atoms. Configuration-interaction relativistic-many-body-perturbation theory (CI-RMBPT) has been successful in predicting atomic energies, matrix elements between discrete states, and other properties, which is quite promising, but it has not been applied to photoionization problems owing to extra complications arising from continuum states. In this paper a method that will allow the conversion of discrete CI-(R)MPBT oscillator strengths (OS) to photoionization cross sections with minimal modifications of the codes is introduced and CI-RMBPT cross sections of Ne, Ar, Kr, and Xe are calculated. A consistent agreementmore » with experiment is found. RMBPT corrections are particularly significant for Ar, Kr, and Xe and improve agreement with experimental results compared to the particle-hole CI method. As a result, the demonstrated conversion method can be applied to CI-RMBPT photoionization calculations for a large number of multivalence atoms and ions.« less

An atomistic geometrical model of the B-DNA configuration for DNA-radiation interaction simulations

NASA Astrophysics Data System (ADS)

Bernal, M. A.; Sikansi, D.; Cavalcante, F.; Incerti, S.; Champion, C.; Ivanchenko, V.; Francis, Z.

2013-12-01

In this paper, an atomistic geometrical model for the B-DNA configuration is explained. This model accounts for five organization levels of the DNA, up to the 30 nm chromatin fiber. However, fragments of this fiber can be used to construct the whole genome. The algorithm developed in this work is capable to determine which is the closest atom with respect to an arbitrary point in space. It can be used in any application in which a DNA geometrical model is needed, for instance, in investigations related to the effects of ionizing radiations on the human genetic material. Successful consistency checks were carried out to test the proposed model. Catalogue identifier: AEPZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPZ_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.: 1245 No. of bytes in distributed program, including test data, etc.: 6574 Distribution format: tar.gz Programming language: FORTRAN. Computer: Any. Operating system: Multi-platform. RAM: 2 Gb Classification: 3. Nature of problem: The Monte Carlo method is used to simulate the interaction of ionizing radiation with the human genetic material in order to determine DNA damage yields per unit absorbed dose. To accomplish this task, an algorithm to determine if a given energy deposition lies within a given target is needed. This target can be an atom or any other structure of the genetic material. Solution method: This is a stand-alone subroutine describing an atomic-resolution geometrical model of the B-DNA configuration. It is able to determine the closest atom to an arbitrary point in space. This model accounts for five organization levels of the human genetic material, from the nucleotide pair up to the 30 nm chromatin fiber. This subroutine carries out a series of coordinate transformations

Software control and system configuration management - A process that works

NASA Technical Reports Server (NTRS)

Petersen, K. L.; Flores, C., Jr.

1983-01-01

A comprehensive software control and system configuration management process for flight-crucial digital control systems of advanced aircraft has been developed and refined to insure efficient flight system development and safe flight operations. Because of the highly complex interactions among the hardware, software, and system elements of state-of-the-art digital flight control system designs, a systems-wide approach to configuration control and management has been used. Specific procedures are implemented to govern discrepancy reporting and reconciliation, software and hardware change control, systems verification and validation testing, and formal documentation requirements. An active and knowledgeable configuration control board reviews and approves all flight system configuration modifications and revalidation tests. This flexible process has proved effective during the development and flight testing of several research aircraft and remotely piloted research vehicles with digital flight control systems that ranged from relatively simple to highly complex, integrated mechanizations.

Software control and system configuration management: A systems-wide approach

NASA Technical Reports Server (NTRS)

Petersen, K. L.; Flores, C., Jr.

1984-01-01

A comprehensive software control and system configuration management process for flight-crucial digital control systems of advanced aircraft has been developed and refined to insure efficient flight system development and safe flight operations. Because of the highly complex interactions among the hardware, software, and system elements of state-of-the-art digital flight control system designs, a systems-wide approach to configuration control and management has been used. Specific procedures are implemented to govern discrepancy reporting and reconciliation, software and hardware change control, systems verification and validation testing, and formal documentation requirements. An active and knowledgeable configuration control board reviews and approves all flight system configuration modifications and revalidation tests. This flexible process has proved effective during the development and flight testing of several research aircraft and remotely piloted research vehicles with digital flight control systems that ranged from relatively simple to highly complex, integrated mechanizations.

Module Configuration

DOEpatents

Oweis, Salah; D'Ussel, Louis; Chagnon, Guy; Zuhowski, Michael; Sack, Tim; Laucournet, Gaullume; Jackson, Edward J.

2002-06-04

A stand alone battery module including: (a) a mechanical configuration; (b) a thermal management configuration; (c) an electrical connection configuration; and (d) an electronics configuration. Such a module is fully interchangeable in a battery pack assembly, mechanically, from the thermal management point of view, and electrically. With the same hardware, the module can accommodate different cell sizes and, therefore, can easily have different capacities. The module structure is designed to accommodate the electronics monitoring, protection, and printed wiring assembly boards (PWAs), as well as to allow airflow through the module. A plurality of modules may easily be connected together to form a battery pack. The parts of the module are designed to facilitate their manufacture and assembly.

Juvenile maladaptive aggression: a review of prevention, treatment, and service configuration and a proposed research agenda.

PubMed

Connor, Daniel F; Carlson, Gabrielle A; Chang, Kiki D; Daniolos, Peter T; Ferziger, Reuven; Findling, Robert L; Hutchinson, Janice G; Malone, Richard P; Halperin, Jeffrey M; Plattner, Belinda; Post, Robert M; Reynolds, Diane L; Rogers, Kenneth M; Saxena, Kirti; Steiner, Hans

2006-05-01

To review prevention programs, psychosocial and psychopharmacologic treatments, and service delivery configurations for children and adolescents with maladaptive aggression. To propose a research agenda for disorders of aggression in child and adolescent psychiatry. Recent empirical studies were reviewed using searches of MEDLINE and PsycINFO (text terms: aggression, antisocial, violence, conduct, oppositional, psychosocial treatment, psychopharmacology, and prevention), relevant books, review articles, and bibliographies. Articles met the following criteria: published in an English-language, peer-reviewed journal between 1980 and 2005, included a focus on individuals < 18 years old, and included an outcome measure of relevant significance. Results of 154 randomized, controlled psychosocial treatment trials, 20 controlled psychopharmacology studies, 4 open-label medication studies, and 2 psychopharmacology meta-analyses were reviewed. Prevention programs show promise for reducing future aggression in at-risk populations. Empirical support is available for the effectiveness of multifocused psychosocial treatments in reducing aggression in children and adolescents. Atypical antipsychotics, lithium, divalproex sodium, and stimulants for conduct problems associated with attention-deficit/hyperactivity disorder have empirical support for reducing aggression in selected patient populations. Therapeutic nihilism in the treatment of aggressive children and adolescents with conduct problems is no longer warranted. Multifocused psychosocial interventions given early in life to at-risk children have the most support for effectiveness. However, treatments for children who routinely present to the child psychiatrist with already well-established disorders of aggression are neither robust nor well-established. Further research into maladaptive aggression in referred children and adolescents within and across psychiatric diagnoses is important for the field of child and

MAP, MAC, and vortex-rings configurations in the Weinberg-Salam model

NASA Astrophysics Data System (ADS)

Teh, Rosy; Ng, Ban-Loong; Wong, Khai-Ming

2015-11-01

We report on the presence of new axially symmetric monopoles, antimonopoles and vortex-rings solutions of the SU(2)×U(1) Weinberg-Salam model of electromagnetic and weak interactions. When the ϕ-winding number n = 1, and 2, the configurations are monopole-antimonopole pair (MAP) and monopole-antimonopole chain (MAC) with poles of alternating sign magnetic charge arranged along the z-axis. Vortex-rings start to appear from the MAP and MAC configurations when the winding number n = 3. The MAP configurations possess zero net magnetic charge whereas the MAC configurations possess net magnetic charge of 4 πn / e. In the MAP configurations, the monopole-antimonopole pair is bounded by the Z0 field flux string and there is an electromagnetic current loop encircling it. The monopole and antimonopole possess magnetic charges ± 4πn/e sin2θW respectively. In the MAC configurations there is no string connecting the monopole and the adjacent antimonopole and they possess magnetic charges ± 4 πn/e respectively. The MAC configurations possess infinite total energy and zero magnetic dipole moment whereas the MAP configurations which are actually sphalerons possess finite total energy and magnetic dipole moment. The configurations were investigated for varying values of Higgs self-coupling constant 0 ≤ λ ≤ 40 at Weinberg angle θW = π/4.

Impact of SPR biosensor assay configuration on antibody: Neonatal Fc receptor binding data

PubMed Central

Wang, Xiangdan; McKay, Patrick; Dutina, George; Hass, Philip E.; Nijem, Ihsan; Allison, David; Cowan, Kyra J.; Lin, Kevin; Quarmby, Valerie; Yang, Jihong

2017-01-01

ABSTRACT Binding interactions with the neonatal Fc receptor (FcRn) are one determinant of pharmacokinetic properties of recombinant human monoclonal antibody (rhumAb) therapeutics, and a conserved binding motif in the crystallizable fragment (Fc) region of IgG molecules interacts with FcRn. Surface plasmon resonance (SPR) biosensor assays are often used to characterize interactions between FcRn and rhumAb therapeutics. In such assays, generally either the rhumAb (format 1) or the FcRn protein (format 2) is immobilized on a biosensor chip. However, because evidence suggests that, in some cases, the variable domains of a rhumAb may also affect FcRn binding, we evaluated the effect of SPR assay configuration on binding data. We sought to assess FcRn binding properties of 2 rhumAbs (rhumAb1 and rhumAb2) to FcRn proteins using these 2 biosensor assay formats. The two rhumAbs have greater than 99% sequence identity in the Fc domain but differ in their Fab regions. rhumAb2 contains a positively charged patch in the variable domain that is absent in rhumAb1. Our results showed that binding of rhumAb1 to FcRn was independent of biosensor assay configuration, while binding of rhumAb2 to FcRn was highly SPR assay configuration dependent. Further investigations revealed that the format dependency of rhumAb2-FcRn binding is linked to the basic residues that form a positively charged patch in the variable domain of rhumAb2. Our work highlights the importance of analyzing rhumAb-FcRn binding interactions using 2 alternate SPR biosensor assay configurations. This approach may also provide a simple way to identify the potential for non-Fc-driven FcRn binding interactions in otherwise typical IgGs. PMID:28001487

On Bayesian methods of exploring qualitative interactions for targeted treatment.

PubMed

Chen, Wei; Ghosh, Debashis; Raghunathan, Trivellore E; Norkin, Maxim; Sargent, Daniel J; Bepler, Gerold

2012-12-10

Providing personalized treatments designed to maximize benefits and minimizing harms is of tremendous current medical interest. One problem in this area is the evaluation of the interaction between the treatment and other predictor variables. Treatment effects in subgroups having the same direction but different magnitudes are called quantitative interactions, whereas those having opposite directions in subgroups are called qualitative interactions (QIs). Identifying QIs is challenging because they are rare and usually unknown among many potential biomarkers. Meanwhile, subgroup analysis reduces the power of hypothesis testing and multiple subgroup analyses inflate the type I error rate. We propose a new Bayesian approach to search for QI in a multiple regression setting with adaptive decision rules. We consider various regression models for the outcome. We illustrate this method in two examples of phase III clinical trials. The algorithm is straightforward and easy to implement using existing software packages. We provide a sample code in Appendix A. Copyright © 2012 John Wiley & Sons, Ltd.

Phantom-based interactive simulation system for dental treatment training.

PubMed

Sae-Kee, Bundit; Riener, Robert; Frey, Martin; Pröll, Thomas; Burgkart, Rainer

2004-01-01

In this paper, we propose a new interactive simulation system for dental treatment training. The system comprises a virtual reality environment and a force-torque measuring device to enhance the capabilities of a passive phantom of tooth anatomy in dental treatment training processes. The measuring device is connected to the phantom, and provides essential input data for generating the graphic animations of physical behaviors such as drilling and bleeding. The animation methods of those physical behaviors are also presented. This system is not only able to enhance interactivity and accessibility of the training system compared to conventional methods but it also provides possibilities of recording, evaluating, and verifying the training results.

Effects of dialysate flow configurations in continuous renal replacement therapy on solute removal: computational modeling.

PubMed

Kim, Jeong Chul; Cruz, Dinna; Garzotto, Francesco; Kaushik, Manish; Teixeria, Catarina; Baldwin, Marie; Baldwin, Ian; Nalesso, Federico; Kim, Ji Hyun; Kang, Eungtaek; Kim, Hee Chan; Ronco, Claudio

2013-01-01

Continuous renal replacement therapy (CRRT) is commonly used for critically ill patients with acute kidney injury. During treatment, a slow dialysate flow rate can be applied to enhance diffusive solute removal. However, due to the lack of the rationale of the dialysate flow configuration (countercurrent or concurrent to blood flow), in clinical practice, the connection settings of a hemodiafilter are done depending on nurse preference or at random. In this study, we investigated the effects of flow configurations in a hemodiafilter during continuous venovenous hemodialysis on solute removal and fluid transport using computational fluid dynamic modeling. We solved the momentum equation coupling solute transport to predict quantitative diffusion and convection phenomena in a simplified hemodiafilter model. Computational modeling results showed superior solute removal (clearance of urea: 67.8 vs. 45.1 ml/min) and convection (filtration volume: 29.0 vs. 25.7 ml/min) performances for the countercurrent flow configuration. Countercurrent flow configuration enhances convection and diffusion compared to concurrent flow configuration by increasing filtration volume and equilibrium concentration in the proximal part of a hemodiafilter and backfiltration of pure dialysate in the distal part. In clinical practice, the countercurrent dialysate flow configuration of a hemodiafilter could increase solute removal in CRRT. Nevertheless, while this configuration may become mandatory for high-efficiency treatments, the impact of differences in solute removal observed in slow continuous therapies may be less important. Under these circumstances, if continuous therapies are prescribed, some of the advantages of the concurrent configuration in terms of simpler circuit layout and simpler machine design may overcome the advantages in terms of solute clearance. Different dialysate flow configurations influence solute clearance and change major solute removal mechanisms in the proximal and

Configuration Analysis Tool (CAT). System Description and users guide (revision 1)

NASA Technical Reports Server (NTRS)

Decker, W.; Taylor, W.; Mcgarry, F. E.; Merwarth, P.

1982-01-01

A system description of, and user's guide for, the Configuration Analysis Tool (CAT) are presented. As a configuration management tool, CAT enhances the control of large software systems by providing a repository for information describing the current status of a project. CAT provides an editing capability to update the information and a reporting capability to present the information. CAT is an interactive program available in versions for the PDP-11/70 and VAX-11/780 computers.

Structural analysis of two different stent configurations.

PubMed

Simão, M; Ferreira, J M; Mora-Rodriguez, J; Ramos, H M

2017-06-01

Two different stent configurations (i.e. the well known Palmaz-Schatz (PS) and a new stent configuration) are mechanically investigated. A finite element model was used to study the two geometries under combining loads and a computational fluid dynamic model based on fluid structure interaction was developed investigating the plaque and the artery wall reactions in a stented arterial segment. These models determine the stress and displacement fields of the two stents under internal pressure conditions. Results suggested that stent designs cause alterations in vascular anatomy that adversely affect arterial stress distributions within the wall, which have impact in the vessel responses such as the restenosis. The hemodynamic analysis shows the use of new stent geometry suggests better biofluid mechanical response such as the deformation and the progressive amount of plaque growth.

Detecting treatment-subgroup interactions in clustered data with generalized linear mixed-effects model trees.

PubMed

Fokkema, M; Smits, N; Zeileis, A; Hothorn, T; Kelderman, H

2017-10-25

Identification of subgroups of patients for whom treatment A is more effective than treatment B, and vice versa, is of key importance to the development of personalized medicine. Tree-based algorithms are helpful tools for the detection of such interactions, but none of the available algorithms allow for taking into account clustered or nested dataset structures, which are particularly common in psychological research. Therefore, we propose the generalized linear mixed-effects model tree (GLMM tree) algorithm, which allows for the detection of treatment-subgroup interactions, while accounting for the clustered structure of a dataset. The algorithm uses model-based recursive partitioning to detect treatment-subgroup interactions, and a GLMM to estimate the random-effects parameters. In a simulation study, GLMM trees show higher accuracy in recovering treatment-subgroup interactions, higher predictive accuracy, and lower type II error rates than linear-model-based recursive partitioning and mixed-effects regression trees. Also, GLMM trees show somewhat higher predictive accuracy than linear mixed-effects models with pre-specified interaction effects, on average. We illustrate the application of GLMM trees on an individual patient-level data meta-analysis on treatments for depression. We conclude that GLMM trees are a promising exploratory tool for the detection of treatment-subgroup interactions in clustered datasets.

Cooperative optimization of reconfigurable machine tool configurations and production process plan

NASA Astrophysics Data System (ADS)

Xie, Nan; Li, Aiping; Xue, Wei

2012-09-01

The production process plan design and configurations of reconfigurable machine tool (RMT) interact with each other. Reasonable process plans with suitable configurations of RMT help to improve product quality and reduce production cost. Therefore, a cooperative strategy is needed to concurrently solve the above issue. In this paper, the cooperative optimization model for RMT configurations and production process plan is presented. Its objectives take into account both impacts of process and configuration. Moreover, a novel genetic algorithm is also developed to provide optimal or near-optimal solutions: firstly, its chromosome is redesigned which is composed of three parts, operations, process plan and configurations of RMTs, respectively; secondly, its new selection, crossover and mutation operators are also developed to deal with the process constraints from operation processes (OP) graph, otherwise these operators could generate illegal solutions violating the limits; eventually the optimal configurations for RMT under optimal process plan design can be obtained. At last, a manufacturing line case is applied which is composed of three RMTs. It is shown from the case that the optimal process plan and configurations of RMT are concurrently obtained, and the production cost decreases 6.28% and nonmonetary performance increases 22%. The proposed method can figure out both RMT configurations and production process, improve production capacity, functions and equipment utilization for RMT.

Operational Dynamic Configuration Analysis

NASA Technical Reports Server (NTRS)

Lai, Chok Fung; Zelinski, Shannon

2010-01-01

Sectors may combine or split within areas of specialization in response to changing traffic patterns. This method of managing capacity and controller workload could be made more flexible by dynamically modifying sector boundaries. Much work has been done on methods for dynamically creating new sector boundaries [1-5]. Many assessments of dynamic configuration methods assume the current day baseline configuration remains fixed [6-7]. A challenging question is how to select a dynamic configuration baseline to assess potential benefits of proposed dynamic configuration concepts. Bloem used operational sector reconfigurations as a baseline [8]. The main difficulty is that operational reconfiguration data is noisy. Reconfigurations often occur frequently to accommodate staff training or breaks, or to complete a more complicated reconfiguration through a rapid sequence of simpler reconfigurations. Gupta quantified a few aspects of airspace boundary changes from this data [9]. Most of these metrics are unique to sector combining operations and not applicable to more flexible dynamic configuration concepts. To better understand what sort of reconfigurations are acceptable or beneficial, more configuration change metrics should be developed and their distribution in current practice should be computed. This paper proposes a method to select a simple sequence of configurations among operational configurations to serve as a dynamic configuration baseline for future dynamic configuration concept assessments. New configuration change metrics are applied to the operational data to establish current day thresholds for these metrics. These thresholds are then corroborated, refined, or dismissed based on airspace practitioner feedback. The dynamic configuration baseline selection method uses a k-means clustering algorithm to select the sequence of configurations and trigger times from a given day of operational sector combination data. The clustering algorithm selects a simplified

[Patient-doctor interaction in rehabilitation: is there a relationship between perceived interaction quality and long term treatment results?].

PubMed

Dibbelt, S; Schaidhammer, M; Fleischer, C; Greitemann, B

2010-10-01

A body of evidence suggests that good interaction is crucial for high-quality medical practice and that it has a considerable impact on treatment outcomes. Less is known about the role and significance of doctor-patient interaction in rehabilitation. The study's aim was to capture perceived quality of doctor-patient interaction in rehabilitation by a rating instrument (P.A.INT-Questionnaire) and to examine the relationship between perceived quality of interaction and long-term treatment outcomes. Referring to the approach of Bensing (1990) and Rogers (1972) we defined "quality of interaction" in terms of 3 dimensions: (1) affective behaviour, i. e., empathy, positive regard and coherence; (2) instrumental behaviour: providing and collecting information, structuring and reinforcement; (3) participation and involvement of patients. 2 parallel versions of the Questionnaire were developed for patients and physicians. 7 rehabilitation clinics in north-western Germany participated in the multi-centre study. 61 doctors and their 470 patients evaluated both their shared dialogues upon admission, discharge and at least one ward round. Furthermore, patients rated their health status on admission (t0), discharge (t1) and 6 months after discharge (t2) using the IRES-3 (Indicators of Rehabilitation Status Questionnaire Version 3). (1) Comparisons of patient and physician evaluations on admission revealed the following: Affective quality of contact (empathy and coherence) was rated positively and without discrepancies by both patients and physicians. On the other hand, instrumental behaviour (information and structuring) was rated less positively by patients than by physicians. (2) Patients who rated the dialogue on admission more positively showed stronger treatment effects with respect to pain, to anxiety and depression 6 months after discharge. Also disability days decreased about 40% stronger in the group of positive raters. (3) Patient ratings of quality of interaction

Spin Polarized Transport in Multilayer Structures with Complex Magnetic Configurations

NASA Astrophysics Data System (ADS)

Sahakyan, Avag; Poghosyan, Anahit; Movsesyan, Ruzan; Kocharian, Armen

The spin transport and spin polarization in a new class of multilayer structures are investigated for non-collinear and noncoplanar magnetic configurations containing repetitive magnetic layers. The magnetic configuration of the structure dictates the existence of certain degrees of freedom that determines magnetic transport and polarization properties. We consider magnetic structures in magnetic multilayers with canted spin configurations separated by non-magnetic quantum well so that the exchange interaction between the neighbor barriers can be ignored. Configurations of magnetizations in barriers include some structures consisting of two ''ferromagnetic'' or ''antiferromagnetic'' domains twisted relative to each other by a certain angle (angle noncollinearity). The similar system, formed from two noncollinear domains separated by canted ''magnetic defect'' is also considered. The above mentioned properties of these systems depend strongly on the type of magnetic configuration and variation of certain degrees of freedom. Simple theoretical approach with the transfer matrix method is carried out to understand and predict the magnetic properties of the multilayer systems. The work at California University Los Angeles was supported by the National Science Foundation-Partnerships for Research and Education in Materials under Grant DMR-1523588.

Light-matter interaction in the strong coupling regime: configurations, conditions, and applications.

PubMed

Dovzhenko, D S; Ryabchuk, S V; Rakovich, Yu P; Nabiev, I R

2018-02-22

Resonance interaction between a molecular transition and a confined electromagnetic field can reach the coupling regime where coherent exchange of energy between light and matter becomes reversible. In this case, two new hybrid states separated in energy are formed instead of independent eigenstates, which is known as Rabi splitting. This modification of the energy spectra of the system offers new possibilities for controlled impact on various fundamental properties of coupled matter (such as the rate of chemical reactions and the conductivity of organic semiconductors). To date, the strong coupling regime has been demonstrated in many configurations under different ambient conditions. However, there is still no comprehensive approach to determining parameters for achieving the strong coupling regime for a wide range of practical applications. In this review, a detailed analysis of various systems and corresponding conditions for reaching strong coupling is carried out and their advantages and disadvantages, as well as the prospects for application, are considered. The review also summarizes recent experiments in which the strong coupling regime has led to new interesting results, such as the possibility of collective strong coupling between X-rays and matter excitation in a periodic array of Fe isotopes, which extends the applications of quantum optics; a strong amplification of the Raman scattering signal from a coupled system, which can be used in surface-enhanced and tip-enhanced Raman spectroscopy; and more efficient second-harmonic generation from the low polaritonic state, which is promising for nonlinear optics. The results reviewed demonstrate great potential for further practical applications of strong coupling in the fields of photonics (low-threshold lasers), quantum communications (switches), and biophysics (molecular fingerprinting).

Flow Changes after Endovascular Treatment of a Wide-Neck Anterior Communicating Artery Aneurysm by using X-configured Kissing Stents (Cross-Kissing Stents) Technique

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

Zelenak, Kamil, E-mail: zelenak@unm.sk; Zelenakova, Jana; DeRiggo, Julius

2011-12-15

Endovascular treatment for a wide-neck anterior communicating artery (AcomA) aneurysm remains technically challenging. Stent-assisted embolization has been proposed as an alternative of treatment of complex aneurysms. The X-configuration double-stent-assisted technique was used to achieve successful coiling of wide-neck AcomA aneurysm. Implanted stent can alter intra-arterial flow. Follow-up angiograms 4 months later showed flow changes due to used X-technique of stents implantation and filling of the anterior cerebral artery from the opposite internal carotid artery.

New Advancements in the Study of the Uniform Electron Gas with Full Configuration Interaction Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Ruggeri, Michele; Luo, Hongjun; Alavi, Ali

Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is able to give remarkably accurate results in the study of atoms and molecules. The study of the uniform electron gas (UEG) on the other hand has proven to be much harder, particularly in the low density regime. The source of this difficulty comes from the strong interparticle correlations that arise at low density, and essentially forbid the study of the electron gas in proximity of Wigner crystallization. We extend a previous study on the three dimensional electron gas computing the energy of a fully polarized gas for N=27 electrons at high and medium density (rS = 0 . 5 to 5 . 0). We show that even when dealing with a polarized UEG the computational cost of the study of systems with rS > 5 . 0 is prohibitive; in order to deal with correlations and to extend the density range that to be studied we introduce a basis of localized states and an effective transcorrelated Hamiltonian.

Combined multireference configuration interaction/ molecular dynamics approach for calculating solvatochromic shifts: application to the n(O) --> pi* electronic transition of formaldehyde.

PubMed

Xu, ZongRong; Matsika, Spiridoula

2006-11-02

A combined quantum mechanics/molecular mechanics method is described here for considering the solvatochromic shift of excited states in solution. The quantum mechanical solute is described using high level multireference configuration interaction methods (MRCI), while molecular dynamics is used for obtaining the structure of the solvent around the solute. The electrostatic effect of the solvent is included in the quantum description of the solute in an averaged way. This method is used to study solvent effects on the n(O) --> pi* electronic transition of formaldehyde in aqueous solution. The effects of solute polarization, basis sets, and dynamical correlation on the solvatochromic shift, and on dipole moments, have been investigated.

BPHZ renormalization in configuration space for the A4-model

NASA Astrophysics Data System (ADS)

Pottel, Steffen

2018-02-01

Recent developments for BPHZ renormalization performed in configuration space are reviewed and applied to the model of a scalar quantum field with quartic self-interaction. An extension of the results regarding the short-distance expansion and the Zimmermann identity is shown for a normal product, which is quadratic in the field operator. The realization of the equation of motion is computed for the interacting field and the relation to parametric differential equations is indicated.

Configurational Molecular Glue: One Optically Active Polymer Attracts Two Oppositely Configured Optically Active Polymers.

PubMed

Tsuji, Hideto; Noda, Soma; Kimura, Takayuki; Sobue, Tadashi; Arakawa, Yuki

2017-03-24

D-configured poly(D-lactic acid) (D-PLA) and poly(D-2-hydroxy-3-methylbutanoic acid) (D-P2H3MB) crystallized separately into their homo-crystallites when crystallized by precipitation or solvent evaporation, whereas incorporation of L-configured poly(L-2-hydroxybutanoic acid) (L-P2HB) in D-configured D-PLA and D-P2H3MB induced co-crystallization or ternary stereocomplex formation between D-configured D-PLA and D-P2H3MB and L-configured L-P2HB. However, incorporation of D-configured poly(D-2-hydroxybutanoic acid) (D-P2HB) in D-configured D-PLA and D-P2H3MB did not cause co-crystallization between D-configured D-PLA and D-P2H3MB and D-configured D-P2HB but separate crystallization of each polymer occurred. These findings strongly suggest that an optically active polymer (L-configured or D-configured polymer) like unsubstituted or substituted optically active poly(lactic acid)s can act as "a configurational or helical molecular glue" for two oppositely configured optically active polymers (two D-configured polymers or two L-configured polymers) to allow their co-crystallization. The increased degree of freedom in polymer combination is expected to assist to pave the way for designing polymeric composites having a wide variety of physical properties, biodegradation rate and behavior in the case of biodegradable polymers.

Configurational Molecular Glue: One Optically Active Polymer Attracts Two Oppositely Configured Optically Active Polymers

NASA Astrophysics Data System (ADS)

Tsuji, Hideto; Noda, Soma; Kimura, Takayuki; Sobue, Tadashi; Arakawa, Yuki

2017-03-01

D-configured poly(D-lactic acid) (D-PLA) and poly(D-2-hydroxy-3-methylbutanoic acid) (D-P2H3MB) crystallized separately into their homo-crystallites when crystallized by precipitation or solvent evaporation, whereas incorporation of L-configured poly(L-2-hydroxybutanoic acid) (L-P2HB) in D-configured D-PLA and D-P2H3MB induced co-crystallization or ternary stereocomplex formation between D-configured D-PLA and D-P2H3MB and L-configured L-P2HB. However, incorporation of D-configured poly(D-2-hydroxybutanoic acid) (D-P2HB) in D-configured D-PLA and D-P2H3MB did not cause co-crystallization between D-configured D-PLA and D-P2H3MB and D-configured D-P2HB but separate crystallization of each polymer occurred. These findings strongly suggest that an optically active polymer (L-configured or D-configured polymer) like unsubstituted or substituted optically active poly(lactic acid)s can act as “a configurational or helical molecular glue” for two oppositely configured optically active polymers (two D-configured polymers or two L-configured polymers) to allow their co-crystallization. The increased degree of freedom in polymer combination is expected to assist to pave the way for designing polymeric composites having a wide variety of physical properties, biodegradation rate and behavior in the case of biodegradable polymers.

Ab initio calculation of diffusion barriers for Cu adatom hopping on Cu(1 0 0) surface and evolution of atomic configurations

NASA Astrophysics Data System (ADS)

Zhang, Wei; Gan, Jie; Li, Qian; Gao, Kun; Sun, Jian; Xu, Ning; Ying, Zhifeng; Wu, Jiada

2011-06-01

The self-diffusion dynamics of Cu adatoms on Cu(1 0 0) surface has been studied based on the calculation of the energy barriers for various hopping events using lattice-gas based approach and a modified model. To simplify the description of the interactions and the calculation of the energy barrier, a three-tier hierarchy of description of atomic configurations was conceived in which the active adatom and its nearest atoms were chosen to constitute basic configuration and taken as a whole to study many-body interactions of the atoms in various atomic configurations, whereas the impacts of the next nearest atoms on the diffusion of the active adatom were considered as multi-site interactions. Besides the simple hopping of single adatoms, the movements of dimers and trimers as the results of multiple hopping events have also been examined. Taking into account the hopping events of all adatoms, the stability of atomic configurations has been examined and the evolution of atomic configurations has also been analyzed.

ION Configuration Editor

NASA Technical Reports Server (NTRS)

Borgen, Richard L.

2013-01-01

The configuration of ION (Inter - planetary Overlay Network) network nodes is a manual task that is complex, time-consuming, and error-prone. This program seeks to accelerate this job and produce reliable configurations. The ION Configuration Editor is a model-based smart editor based on Eclipse Modeling Framework technology. An ION network designer uses this Eclipse-based GUI to construct a data model of the complete target network and then generate configurations. The data model is captured in an XML file. Intrinsic editor features aid in achieving model correctness, such as field fill-in, type-checking, lists of valid values, and suitable default values. Additionally, an explicit "validation" feature executes custom rules to catch more subtle model errors. A "survey" feature provides a set of reports providing an overview of the entire network, enabling a quick assessment of the model s completeness and correctness. The "configuration" feature produces the main final result, a complete set of ION configuration files (eight distinct file types) for each ION node in the network.

Digital Image Manipulation and Avatar Configuration: Implications for Inclusive Classrooms

ERIC Educational Resources Information Center

Oravec, Jo Ann

2012-01-01

This paper outlines concerns for inclusive classrooms involving personal digital image modifications and selections, as well as avatar configurations. Classroom interactions incorporate various dimensions of personal appearance; however, educators try to make them primarily about knowledge and wisdom. Students in environments where they can…

Thermoelectric ZT enhanced by asymmetric configuration in single-molecule-magnet junctions

NASA Astrophysics Data System (ADS)

Niu, Pengbin; Shi, Yunlong; Sun, Zhu; Nie, Yi-Hang; Luo, Hong-Gang

2016-02-01

In mesoscopic devices, many factors like the Coulomb and spin interactions can enhance the thermoelectric figure of merit ZT. Here we use a system consisting of a single-molecule magnet (SMM) connected to two ferromagnetic electrodes to consider the possible enhancement effects of thermoelectric efficiency. By introducing an asymmetric configuration to the transport junction, we find that this configuration can significantly enhance the thermoelectric ZT. The optimized asymmetric thermoelectric ZT is five times that of the ZT with a symmetric configuration or non-magnetic case. Due to this asymmetry, a non-zero charge thermopower at the electron-hole symmetry point is also found. These results demonstrate that the asymmetry of the transport junction helps to enhance thermoelectric efficiency and is useful for fabricating SMM-based thermoelectric devices.

Analytic Patch Configuration (APC) gateway version 1.0 user's guide

NASA Technical Reports Server (NTRS)

Bingel, Bradford D.

1990-01-01

The Analytic Patch Configuration (APC) is an interactive software tool which translates aircraft configuration geometry files from one format into another. This initial release of the APC Gateway accommodates six formats: the four accepted APC formats (89f, 89fd, 89u, and 89ud), the PATRAN 2.x phase 1 neutral file format, and the Integrated Aerodynamic Analysis System (IAAS) General Geometry (GG) format. Written in ANSI FORTRAN 77 and completely self-contained, the APC Gateway is very portable and was already installed on CDC/NOS, VAX/VMS, SUN, SGI/IRIS, CONVEX, and GRAY hosts.

Ground-state configurations and theoretical soft-x-ray emission of highly charged actinide ions

NASA Astrophysics Data System (ADS)

Sheil, J.; Kilbane, D.; O'Sullivan, G.; Liu, L.; Suzuki, C.

2017-12-01

It is well known that the lanthanide and actinide elements are formed by the filling of 4 f and 5 f subshells which occurs after the filling of 5 d and 6 d subshells, respectively, has begun. With increasing ionization one expects the energy levels to eventually regroup to their hydrogenic ordering, i.e., in terms of principal quantum number. In the lanthanides, the 4 f electron binding energy overtakes that of 5 p near the 6th or 7th ion stage and 5 s near the 14th or 15th ion stage, leading to dramatic rearrangements of ground-state configurations. In this paper we report on the results of a study to explore the effects of increasing ionization on the ground-state configurations of actinide ions as a result of 5 f and 6 p or 6 s level crossings. It is seen that the effects generally occur later and are more strongly influenced by spin-orbit splitting than in the lanthanides. The near degeneracies of 5 f and 6 l energies in these stages lead to configuration interaction (CI) amongst configurations with variable numbers of 5 f and 6 p electrons. The effects of CI on the level complexity are explored for ions along the Rn I sequence and are found to lead to the formation of "compound states" as predicted for the lanthanides. The extreme ultraviolet and soft x-ray spectra of medium and highly charged lanthanides are dominated by emission from unresolved transition arrays (UTAs) of the type Δ n =0 , 4 p64 dN +1-4 p54 dN +2+4 p64 dN4 f , which, in general, overlap in adjacent ion stages of a particular element. Here, the corresponding Δ n =0 , 5 p65 dN +1-5 p55 dN +2+5 p65 dN5 f UTAs have been studied theoretically with the aid of Hartree-Fock with configuration interaction calculations. As well as predicting the wavelengths and spectral details of the anticipated features, the calculations show that the effects of configuration interaction are quite different for the two different families of Δ n =0 transitions and, once more, spin-orbit interactions play a major

Design and Construction of Field Reversed Configuration Plasma Chamber for Plasma Material Interaction Studies

NASA Astrophysics Data System (ADS)

Smith, DuWayne L.

A Field Reversed Configuration (FRC) plasma source was designed and constructed to conduct high energy plasma-materials interaction studies. The purpose of these studies is the development of advanced materials for use in plasma based electric propulsion systems and nuclear fusion containment vessels. Outlined within this thesis is the basic concept of FRC plasmoid creation, an overview of the device design and integration of various diagnostics systems for plasma conditions and characterization, discussion on the variety of material defects resulting from the plasma exposure with methods and tools designed for characterization. Using a Michelson interferometer it was determined that the FRC plasma densities are on the order of ~1021 m-3. A novel dynamic pressure probe was created to measure ion velocities averaging 300 km/s. Compensating flux loop arrays were used to measure magnetic field strength and verify the existence of the FRC plasmoid and when used in combination with density measurements it was determined that the average ion temperatures are ~130 eV. X-ray Photoelectron Spectroscopy (XPS) was employed as a means of characterizing the size and shape of the plasma jet in the sample exposure positions. SEM results from preliminary studies reveal significant morphological changes on plasma facing material surfaces, and use of XRD to elucidate fuel gas-ion implantation strain rates correlated to plasma exposure energies.

Design and optimisation of novel configurations of stormwater constructed wetlands

NASA Astrophysics Data System (ADS)

Kiiza, Christopher

2017-04-01

Constructed wetlands (CWs) are recognised as a cost-effective technology for wastewater treatment. CWs have been deployed and could be retrofitted into existing urban drainage systems to prevent surface water pollution, attenuate floods and act as sources for reusable water. However, there exist numerous criteria for design configuration and operation of CWs. The aim of the study was to examine effects of design and operational variables on performance of CWs. To achieve this, 8 novel designs of vertical flow CWs were continuously operated and monitored (weekly) for 2years. Pollutant removal efficiency in each CW unit was evaluated from physico-chemical analyses of influent and effluent water samples. Hybrid optimised multi-layer perceptron artificial neural networks (MLP ANNs) were applied to simulate treatment efficiency in the CWs. Subsequently, predictive and analytical models were developed for each design unit. Results show models have sound generalisation abilities; with various design configurations and operational variables influencing performance of CWs. Although some design configurations attained faster and higher removal efficiencies than others; all 8 CW designs produced effluents permissible for discharge into watercourses with strict regulatory standards.

INTERACTIONS OF SILICA PARTICLES IN DRINKING WATER TREATMENT PROCESSES

EPA Science Inventory

EPA Identifier: U915331
Title: Interactions of Silica Particles in Drinking Water Treatment Processes
Fellow (Principal Investigator): Christina L. Clarkson
Institution: Virginia Polytechnic Institute and State University
EPA GRANT R...

Asymmetrical Polyhedral Configuration of Giant Vesicles Induced by Orderly Array of Encapsulated Colloidal Particles

PubMed Central

Natsume, Yuno; Toyota, Taro

2016-01-01

Giant vesicles (GVs) encapsulating colloidal particles by a specific volume fraction show a characteristic configuration under a hypertonic condition. Several flat faces were formed in GV membrane with orderly array of inner particles. GV shape changed from the spherical to the asymmetrical polyhedral configuration. This shape deformation was derived by entropic interaction between inner particles and GV membrane. Because a part of inner particles became to form an ordered phase in the region neighboring the GV membrane, free volume for the other part of particles increased. Giant vesicles encapsulating colloidal particles were useful for the model of “crowding effect” which is the entropic interaction in the cell. PMID:26752650

Asymmetrical Polyhedral Configuration of Giant Vesicles Induced by Orderly Array of Encapsulated Colloidal Particles.

PubMed

Natsume, Yuno; Toyota, Taro

2016-01-01

Giant vesicles (GVs) encapsulating colloidal particles by a specific volume fraction show a characteristic configuration under a hypertonic condition. Several flat faces were formed in GV membrane with orderly array of inner particles. GV shape changed from the spherical to the asymmetrical polyhedral configuration. This shape deformation was derived by entropic interaction between inner particles and GV membrane. Because a part of inner particles became to form an ordered phase in the region neighboring the GV membrane, free volume for the other part of particles increased. Giant vesicles encapsulating colloidal particles were useful for the model of "crowding effect" which is the entropic interaction in the cell.

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo

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

Kersten, J. A. F., E-mail: jennifer.kersten@cantab.net; Alavi, Ali, E-mail: a.alavi@fkf.mpg.de; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart

2016-08-07

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses andmore » compares two contrasting “universal” explicitly correlated approaches that fit into the FCIQMC framework: the [2]{sub R12} method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mE{sub h} to 3-4 mE{sub h}. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.« less

Feasibility assessment of the interactive use of a Monte Carlo algorithm in treatment planning for intraoperative electron radiation therapy

NASA Astrophysics Data System (ADS)

Guerra, Pedro; Udías, José M.; Herranz, Elena; Santos-Miranda, Juan Antonio; Herraiz, Joaquín L.; Valdivieso, Manlio F.; Rodríguez, Raúl; Calama, Juan A.; Pascau, Javier; Calvo, Felipe A.; Illana, Carlos; Ledesma-Carbayo, María J.; Santos, Andrés

2014-12-01

This work analysed the feasibility of using a fast, customized Monte Carlo (MC) method to perform accurate computation of dose distributions during pre- and intraplanning of intraoperative electron radiation therapy (IOERT) procedures. The MC method that was implemented, which has been integrated into a specific innovative simulation and planning tool, is able to simulate the fate of thousands of particles per second, and it was the aim of this work to determine the level of interactivity that could be achieved. The planning workflow enabled calibration of the imaging and treatment equipment, as well as manipulation of the surgical frame and insertion of the protection shields around the organs at risk and other beam modifiers. In this way, the multidisciplinary team involved in IOERT has all the tools necessary to perform complex MC dosage simulations adapted to their equipment in an efficient and transparent way. To assess the accuracy and reliability of this MC technique, dose distributions for a monoenergetic source were compared with those obtained using a general-purpose software package used widely in medical physics applications. Once accuracy of the underlying simulator was confirmed, a clinical accelerator was modelled and experimental measurements in water were conducted. A comparison was made with the output from the simulator to identify the conditions under which accurate dose estimations could be obtained in less than 3 min, which is the threshold imposed to allow for interactive use of the tool in treatment planning. Finally, a clinically relevant scenario, namely early-stage breast cancer treatment, was simulated with pre- and intraoperative volumes to verify that it was feasible to use the MC tool intraoperatively and to adjust dose delivery based on the simulation output, without compromising accuracy. The workflow provided a satisfactory model of the treatment head and the imaging system, enabling proper configuration of the treatment planning

System configured for applying a modifying agent to a non-equidimensional substrate

DOEpatents

Janikowski,; Stuart K. , Argyle; Mark D. , Fox; Robert V. , Propp; W Alan, Toth [Idaho Falls, ID; William J. , Ginosar; Daniel M. , Allen; Charles A. , Miller; David, L [Idaho Falls, ID

2007-07-10

The present invention is related to systems and methods for modifying various non-equidimensional substrates with modifying agents. The system comprises a processing chamber configured for passing the non-equidimensional substrate therethrough, wherein the processing chamber is further configured to accept a treatment mixture into the chamber during movement of the non-equidimensional substrate through the processing chamber. The treatment mixture can comprise of the modifying agent in a carrier medium, wherein the carrier medium is selected from the group consisting of a supercritical fluid, a near-critical fluid, a superheated fluid, a superheated liquid, and a liquefied gas. Thus, the modifying agent can be applied to the non-equidimensional substrate upon contact between the treatment mixture and the non-equidimensional substrate.

System configured for applying a modifying agent to a non-equidimensional substrate

DOEpatents

Janikowski, Stuart K.; Toth, William J.; Ginosar, Daniel M.; Allen, Charles A.; Argyle, Mark D.; Fox, Robert V.; Propp, W. Alan; Miller, David L.

2003-09-23

The present invention is related to systems and methods for modifying various non-equidimensional substrates with modifying agents. The system comprises a processing chamber configured for passing the non-equidimensional substrate therethrough, wherein the processing chamber is further configured to accept a treatment mixture into the chamber during movement of the non-equidimensional substrate through the processing chamber. The treatment mixture can comprise of the modifying agent in a carrier medium, wherein the carrier medium is selected from the group consisting of a supercritical fluid, a near-critical fluid, a superheated fluid, a superheated liquid, and a liquefied gas. Thus, the modifying agent can be applied to the non-equidimensional substrate upon contact between the treatment mixture and the non-equidimensional substrate.

Strategies to Engage Students' Production of Electron Configurations in a Prototypical Chemistry Classroom Community

ERIC Educational Resources Information Center

Grueber, David J.

2012-01-01

This study investigated associations between teacher-student interaction and students' persistence to complete written electron configurations in a high school chemistry classroom. Analyses of the interactions were guided with an Expectancy-Value framework to identify the discourse strategies used by the teacher to build engagement in a classroom…

Applying An Aptitude-Treatment Interaction Approach to Competency Based Teacher Education.

ERIC Educational Resources Information Center

McNergney, Robert

Aptitude treatment interaction (ATI), as applied to education, measures the interaction of personality factors and experimentally manipulated teaching strategies. ATI research has had dissappointingly inconclusive results so far, but proponents argue that this has been due to imprecise methods, which can be rectified. They believe that…

Configuration Management Policy

EPA Pesticide Factsheets

This Policy establishes an Agency-wide Configuration Management Program and to provide responsibilities, compliance requirements, and overall principles for Configuration and Change Management processes to support information technology management.

Configuration optimization of space structures

NASA Technical Reports Server (NTRS)

Felippa, Carlos; Crivelli, Luis A.; Vandenbelt, David

1991-01-01

The objective is to develop a computer aid for the conceptual/initial design of aerospace structures, allowing configurations and shape to be apriori design variables. The topics are presented in viewgraph form and include the following: Kikuchi's homogenization method; a classical shape design problem; homogenization method steps; a 3D mechanical component design example; forming a homogenized finite element; a 2D optimization problem; treatment of volume inequality constraint; algorithms for the volume inequality constraint; object function derivatives--taking advantage of design locality; stiffness variations; variations of potential; and schematics of the optimization problem.

Specificity of molecular interactions in transient protein-protein interaction interfaces.

PubMed

Cho, Kyu-il; Lee, KiYoung; Lee, Kwang H; Kim, Dongsup; Lee, Doheon

2006-11-15

antibody-antigen complexes, the sign is somewhat ambiguous. From the evolutionary perspective, while protease-inhibitors and sig-naling proteins have optimized their interfaces to suit their biological functions, antibody-antigen interactions are the happenstance, implying that antibody-antigen complexes do not show distinctive interaction types. Persistent interaction types such as pi...pi, amide-carbonyl, and hydroxyl-carbonyl interaction, are also investigated. Analyzing the structural orientations of the pi...pi stacking interactions, we find that herringbone shape is a major configuration in transient protein-protein interfaces. This result is different from that of protein core, where parallel-displaced configurations are the major configuration. We also analyze overall trend of amide-carbonyl and hydroxyl-carbonyl interactions. It is noticeable that nearly 82% of the interfaces have at least one hydroxyl-carbonyl interactions. (c) 2006 Wiley-Liss, Inc.

Results of test MA22 in the NASA/LaRC 31-inch CFHT on an 0.010-scale model (32-0) of the space shuttle configuration 3 to determine RCS jet flow field interaction, volume 1. [wind tunnel tests for interactions of aerodynamic heating on jet flow

NASA Technical Reports Server (NTRS)

Kanipe, D. B.

1976-01-01

A wind tunnel test was conducted in the Langley Research Center 31-inch Continuous Flow Hypersonic Wind Tunnel from May 6, 1975 through June 3, 1975. The primary objectives of this test were the following: (1) to study the ability of the wind tunnel to repeat, on a run-to-run basis, data taken for identical configurations to determine if errors in repeatability could have a significant effect on jet interaction data, (2) to determine the effect of aerodynamic heating of the scale model on jet interaction, (3) to investigate the effects of elevon and body flap deflections on jet interaction, (4) to determine if the effects from jets fired separately along different axes can be added to equal the effects of the jets fired simultaneously (super position effects), (5) to study multiple jet effects, and (6) to investigate area ratio effects, i.e., the effect on jet interaction measurements of using wind tunnel nozzles with different area ratios in the same location. The model used in the test was a .010-scale model of the Space Shuttle Orbiter Configuration 3. The test was conducted at Mach 10.3 and a dynamic pressure of 150 psf. RCS chamber pressure was varied to simulate free flight dynamic pressures of 5, 7.5, 10, and 20 psf.

Amino Acid Interaction (INTAA) web server.

PubMed

Galgonek, Jakub; Vymetal, Jirí; Jakubec, David; Vondrášek, Jirí

2017-07-03

Large biomolecules-proteins and nucleic acids-are composed of building blocks which define their identity, properties and binding capabilities. In order to shed light on the energetic side of interactions of amino acids between themselves and with deoxyribonucleotides, we present the Amino Acid Interaction web server (http://bioinfo.uochb.cas.cz/INTAA/). INTAA offers the calculation of the residue Interaction Energy Matrix for any protein structure (deposited in Protein Data Bank or submitted by the user) and a comprehensive analysis of the interfaces in protein-DNA complexes. The Interaction Energy Matrix web application aims to identify key residues within protein structures which contribute significantly to the stability of the protein. The application provides an interactive user interface enhanced by 3D structure viewer for efficient visualization of pairwise and net interaction energies of individual amino acids, side chains and backbones. The protein-DNA interaction analysis part of the web server allows the user to view the relative abundance of various configurations of amino acid-deoxyribonucleotide pairs found at the protein-DNA interface and the interaction energies corresponding to these configurations calculated using a molecular mechanical force field. The effects of the sugar-phosphate moiety and of the dielectric properties of the solvent on the interaction energies can be studied for the various configurations. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Valency configuration of transition metal impurities in ZnO

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

Petit, Leon; Schulthess, Thomas C; Svane, Axel

2006-01-01

We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM=Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn{sub 1-x}TM{sub x}O, the localized TM{sup 2+} configuration is energetically favored over the itinerant d-electron configuration of the local spin density (LSD) picture. Our calculations indicate furthermore that the (+/0) donor level is situated in the ZnO gap. Consequently, for n-type conditions, with the Fermi energy {epsilon}F close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with {epsilon}F close to themore » valence band maximum, the 3+ charge state is energetically preferred. In the latter scenario, modeled here by co-doping with N, the additional delocalized d-electron charge transfers into the entire states at the top of the valence band, and hole carriers will only exist, if the N concentration exceeds the TM impurity concentration.« less

No-core configuration-interaction model for the isospin- and angular-momentum-projected states

NASA Astrophysics Data System (ADS)

Satuła, W.; Båczyk, P.; Dobaczewski, J.; Konieczka, M.

2016-08-01

Background: Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multireference level allows for restoring symmetries and, in turn, for calculating transition rates. Purpose: We propose a new variant of the no-core-configuration-interaction (NCCI) model treating properly isospin and rotational symmetries. The model is applicable to any nucleus irrespective of its mass and neutron- and proton-number parity. It properly includes polarization effects caused by an interplay between the long- and short-range forces acting in the atomic nucleus. Methods: The method is based on solving the Hill-Wheeler-Griffin equation within a model space built of linearly dependent states having good angular momentum and properly treated isobaric spin. The states are generated by means of the isospin and angular-momentum projection applied to a set of low-lying (multi)particle-(multi)hole deformed Slater determinants calculated using the self-consistent Skyrme-Hartree-Fock approach. Results: The theory is applied to calculate energy spectra in N ≈Z nuclei that are relevant from the point of view of a study of superallowed Fermi β decays. In particular, a new set of the isospin-symmetry-breaking corrections to these decays is given. Conclusions: It is demonstrated that the NCCI model is capable of capturing main features of low-lying energy spectra in light and medium-mass nuclei using relatively small model space and without any local readjustment of its low-energy coupling constants. Its flexibility and a range of applicability makes it an interesting alternative to the conventional nuclear shell model.

The aggregation behavior and interactions of yak milk protein under thermal treatment.

PubMed

Wang, T T; Guo, Z W; Liu, Z P; Feng, Q Y; Wang, X L; Tian, Q; Ren, F Z; Mao, X Y

2016-08-01

The aggregation behavior and interactions of yak milk protein were investigated after heat treatments. Skim yak milk was heated at temperatures in the range of 65 to 95°C for 10 min. The results showed that the whey proteins in yak milk were denatured after heat treatment, especially at temperatures higher than 85°C. Sodium dodecyl sulfate-PAGE analysis indicated that heat treatment induced milk protein denaturation accompanied with aggregation to a certain extent. When the heating temperature was 75 and 85°C, the aggregation behavior of yak milk proteins was almost completely due to the formation of disulfide bonds, whereas denatured α-lactalbumin and β-lactoglobulin interacted with κ-casein. When yak milk was heated at 85 and 95°C, other noncovalent interactions were found between proteins including hydrophobic interactions. The particle size distributions and microstructures demonstrated that the heat stability of yak milk proteins was significantly lowered by heat treatment. When yak milk was heated at 65 and 75°C, no obvious changes were found in the particle size distribution and microstructures in yak milk. When the temperature was 85 and 95°C, the particle size distribution shifted to larger size trend and aggregates were visible in the heated yak milk. Copyright © 2016 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Complex multireference configuration interaction calculations for the K-vacancy Auger states of N{sup q+} (q = 2-5) ions

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

Peng, Yi-Geng; Data Center for High Energy Density Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088; Wu, Yong, E-mail: wu-yong@iapcm.ac.cn

2016-02-07

K-vacancy Auger states of N{sup q+} (q = 2-5) ions are studied by using the complex multireference single- and double-excitation configuration interaction (CMRD-CI) method. The calculated resonance parameters are in good agreement with the available experimental and theoretical data. It shows that the resonance positions and widths converge quickly with the increase of the atomic basis sets in the CMRD-CI calculations; the standard atomic basis set can be employed to describe the atomic K-vacancy Auger states well. The strong correlations between the valence and core electrons play important roles in accurately determining those resonance parameters, Rydberg electrons contribute negligibly inmore » the calculations. Note that it is the first time that the complex scaling method has been successfully applied for the B-like nitrogen. CMRD-CI is readily extended to treat the resonance states of molecules in the near future.« less

Patient-doctor interaction in rehabilitation: the relationship between perceived interaction quality and long-term treatment results.

PubMed

Dibbelt, Susanne; Schaidhammer, Monika; Fleischer, Christian; Greitemann, Bernhard

2009-09-01

A body of evidence suggests that good interaction is crucial for high-quality medical practice and has a considerable impact on treatment outcomes. Less is known about the role and significance of doctor-patient interaction in rehabilitation. The study aim was to capture perceived quality of doctor-patient interaction in rehabilitation by a rating instrument (P.A.INT-Questionnaire. P.A.INT is the abbreviation for Patient-Arzt-Interaktion (German)) and to examine the relationship between perceived quality of interaction and long-term treatment outcomes. Referring to the approach of Bensing [Bensing JM. Doctor patient communication and the quality of care. Utrecht: NIVEL; 1990] we defined "quality of interaction" in terms of three dimensions: (1) affective behaviour, i.e. empathy, positive regard and coherence [Rogers CR. Die nicht direktive Beratung München: Kindler Studienausgabe [Counselling and psychotherapy, 1942]. Boston; 1972]; (2) instrumental behaviour: providing and collecting information, structuring and reinforcement; (3) participation and involvement of patients. Two parallel versions of the questionnaire were developed for patients and physicians. Seven rehabilitation clinics in north western Germany participated in the multi-centre study. Sixty-one doctors and their four hundred and seventy patients evaluated both their shared dialogues upon admission, discharge and ward round. Furthermore, patients rated their health status on admission (t0), discharge (t1) and six months after discharge (t2) with the IRES-3 (Indicators of Rehabilitation Status Questionnaire, Version 3). (1) Comparisons of patient and physician evaluations on admission revealed the following: affective quality of contact (empathy and coherence) was rated positively and without discrepancies by both patients and physicians. On the other hand, instrumental behaviour (information and structuring) was rated less positively by patients than by physicians. (2) Patients who rated the

Tests for qualitative treatment-by-centre interaction using a 'pushback' procedure.

PubMed

Ciminera, J L; Heyse, J F; Nguyen, H H; Tukey, J W

1993-06-15

In multicentre clinical trials using a common protocol, the centres are usually regarded as being a fixed factor, thus allowing any treatment-by-centre interaction to be omitted from the error term for the effect of treatment. However, we feel it necessary to use the treatment-by-centre interaction as the error term if there is substantial evidence that the interaction with centres is qualitative instead of quantitative. To make allowance for the estimated uncertainties of the centre means, we propose choosing a reference value (for example, the median of the ordered array of centre means) and converting the individual centre results into standardized deviations from the reference value. The deviations are then reordered, and the results 'pushed back' by amounts appropriate for the corresponding order statistics in a sample from the relevant distribution. The pushed-back standardized deviations are then restored to the original scale. The appearance of opposite signs among the destandardized values for the various centres is then taken as 'substantial evidence' of qualitative interaction. Procedures are presented using, in any combination: (i) Gaussian, or Student's t-distribution; (ii) order-statistic medians or outward 90 per cent points of the corresponding order statistic distributions; (iii) pooling or grouping and pooling the internally estimated standard deviations of the centre means. The use of the least conservative combination--Student's t, outward 90 per cent points, grouping and pooling--is recommended.

Symmetry adapted cluster-configuration interaction calculation of the photoelectron spectra of famous biological active steroids

NASA Astrophysics Data System (ADS)

Abyar, Fatemeh; Farrokhpour, Hossein

2014-11-01

The photoelectron spectra of some famous steroids, important in biology, were calculated in the gas phase. The selected steroids were 5α-androstane-3,11,17-trione, 4-androstane-3,11,17-trione, cortisol, cortisone, corticosterone, dexamethasone, estradiol and cholesterol. The calculations were performed employing symmetry-adapted cluster/configuration interaction (SAC-CI) method using the 6-311++G(2df,pd) basis set. The population ratios of conformers of each steroid were calculated and used for simulating the photoelectron spectrum of steroid. It was found that more than one conformer contribute to the photoelectron spectra of some steroids. To confirm the calculated photoelectron spectra, they compared with their corresponding experimental spectra. There were no experimental gas phase Hesbnd I photoelectron spectra for some of the steroids of this work in the literature and their calculated spectra can show a part of intrinsic characteristics of this molecules in the gas phase. The canonical molecular orbitals involved in the ionization of each steroid were calculated at the HF/6-311++g(d,p) level of theory. The spectral bands of each steroid were assigned by natural bonding orbital (NBO) calculations. Knowing the electronic structures of steroids helps us to understand their biological activities and find which sites of steroid become active when a modification is performing under a biological pathway.

Patterns in the Pythagorean Configuration and Some Extensions: The Power of Interactive Geometry Software

ERIC Educational Resources Information Center

Contreras, José

2015-01-01

In this paper I describe classroom experiences with pre-service secondary mathematics teachers (PSMTs) investigating and extending patterns embedded in the Pythagorean configuration. This geometric figure is a fruitful source of mathematical tasks to help students, including PSMTs, further develop habits of mind such as visualization,…

Predictors of treatment attrition and treatment length in Parent-Child Interaction Therapy in Taiwanese families✩,✩✩

PubMed Central

Chen, Yi-Chuen; Fortson, Beverly L.

2015-01-01

Parent–Child Interaction Therapy (PCIT) has been used successfully in the United States and in other countries around the world, but its use in Asian countries has been more limited. The present study is the first of its kind to examine the predictors of treatment attrition and length in a sample of Taiwanese caregivers and their children. It is also the first to examine PCIT outcomes in Taiwanese families. Maladaptive personality characteristics of the caregiver were the best predictor of attrition, followed by single-parent, removal of the child from the home, and lower levels of caregiver education. Treatment length was predicted by child minority status and parent–child interactions (i.e., parent commands and negative parent talk). In terms of outcomes, statistically significant treatment changes were noted for all treatment outcome variables at post-treatment and at 3-month follow-up. These findings suggest that PCIT is a promising intervention for this population. The predictors of treatment attrition and length can be used when Taiwanese caregiver–child dyads present for services so that additional assistance can be provided prior to or during treatment to increase adherence to the recommended number of treatment sessions for maximal impact. Future studies may replicate the present study with a larger clinical sample to examine the long-term effects of PCIT and to include a no-treatment control condition to afford a more robust empirical evaluation. PMID:26705373

A new approach to configurable primary data collection.

PubMed

Stanek, J; Babkin, E; Zubov, M

2016-09-01

The formats, semantics and operational rules of data processing tasks in genomics (and health in general) are highly divergent and can rapidly change. In such an environment, the problem of consistent transformation and loading of heterogeneous input data to various target repositories becomes a critical success factor. The objective of the project was to design a new conceptual approach to configurable data transformation, de-identification, and submission of health and genomic data sets. Main motivation was to facilitate automated or human-driven data uploading, as well as consolidation of heterogeneous sources in large genomic or health projects. Modern methods of on-demand specialization of generic software components were applied. For specification of input-output data and required data collection activities, we propose a simple data model of flat tables as well as a domain-oriented graphical interface and portable representation of transformations in XML. Using such methods, the prototype of the Configurable Data Collection System (CDCS) was implemented in Java programming language with Swing graphical interfaces. The core logic of transformations was implemented as a library of reusable plugins. The solution is implemented as a software prototype for a configurable service-oriented system for semi-automatic data collection, transformation, sanitization and safe uploading to heterogeneous data repositories-CDCS. To address the dynamic nature of data schemas and data collection processes, the CDCS prototype facilitates interactive, user-driven configuration of the data collection process and extends basic functionality with a wide range of third-party plugins. Notably, our solution also allows for the reduction of manual data entry for data originally missing in the output data sets. First experiments and feedback from domain experts confirm the prototype is flexible, configurable and extensible; runs well on data owner's systems; and is not dependent on

Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

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

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

2015-12-31

The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculationsmore » show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents.« less

Propulsion simulation test technique for V/STOL configurations

NASA Technical Reports Server (NTRS)

Bailey, R. O.; Smith, S. C.; Bustie, J. B.

1983-01-01

Ames Research Center is developing the technology for turbine-powered jet engine simulators so that airframe/propulsion system interactions on V/STOL fighter aircraft and other highly integrated configurations can be studied. This paper describes the status of the compact multimission aircraft propulsion simulator (CMAPS) technology. Three CMAPS units have accumulated a total of 340 hr during approximately 1-1/2 yr of static and wind-tunnel testing. A wind-tunnel test of a twin-engine CMAPS-equipped close-coupled canard-wing V/STOL model configuration with nonaxisymmetric nozzles was recently completed. During this test approximately 140 total hours were logged on two CMAPS units, indicating that the rotating machinery is reliable and that the CMAPS and associated control system provide a usable test tool. However, additional development is required to correct a drive manifold O-ring problem that limits the engine-pressure-ratio (EPR) to approximately 3.5.

Hearing thresholds in patients with drug-resistant tuberculosis: baseline audiogram configurations and associations

PubMed Central

Sogebi, Olusola Ayodele; Fadeyi, Muse Olatunbosun; Adefuye, Bolanle Olufunlola; Soyinka, Festus Olukayode

2017-01-01

ABSTRACT Objective: To use baseline audiogram parameters in order to ascertain whether drug-resistant tuberculosis (DR-TB) has effects on hearing, as well as to describe the configurations of the audiograms and to determine whether there are parameters that can be associated with those configurations. Methods: This was a prospective study involving patients diagnosed with DR-TB at a tuberculosis treatment center in the state of Ogun, in Nigeria. The patients included in the study were submitted to pure tone audiometry at baseline (within two weeks after treatment initiation). For comparative analyses, data regarding demographic and clinical characteristics were collected from the medical records of the patients. Results: The final sample comprised 132 patients. The mean age of the patients was 34.5 ± 12.6 years (range, 8-82 years), and the male:female ratio was 2:1. Of the 132 patients, 103 (78.0%) resided in neighboring states, 125 (94.7%) had previously experienced antituberculosis treatment failure, and 18 (13.6%) were retroviral-positive. Normal audiograms were found in 12 patients (9.1%), whereas sensorineural hearing loss was identified in 104 (78.8%), the two most common configurations being ascending, in 54 (40.9%), and sloping, in 26 (19.7%). Pure-tone averages at low frequencies (0.25-1.0 kHz) and high frequencies (2.0-8.0 kHz) were 33.0 dB and 40.0 dB, respectively. Regarding the degree of hearing loss in the better ear, 36 patients (27.3%) were classified as having normal hearing and 67 (50.8%) were classified as having mild hearing loss (26-40 dB), whereas 29 (21.9%) showed moderate or severe hearing loss. Among the variables studied (age, gender, retroviral status, previous treatment outcome, and weight at admission), only male gender was associated with audiometric configurations. Conclusions: In this sample of patients with DR-TB, most presented with bilateral, mild, suboptimal sensorineural hearing loss, and ascending/sloping audiometric

Advances in algal-prokaryotic wastewater treatment: A review of nitrogen transformations, reactor configurations and molecular tools.

PubMed

Wang, Meng; Keeley, Ryan; Zalivina, Nadezhda; Halfhide, Trina; Scott, Kathleen; Zhang, Qiong; van der Steen, Peter; Ergas, Sarina J

2018-07-01

The synergistic activity of algae and prokaryotic microorganisms can be used to improve the efficiency of biological wastewater treatment, particularly with regards to nitrogen removal. For example, algae can provide oxygen through photosynthesis needed for aerobic degradation of organic carbon and nitrification and harvested algal-prokaryotic biomass can be used to produce high value chemicals or biogas. Algal-prokaryotic consortia have been used to treat wastewater in different types of reactors, including waste stabilization ponds, high rate algal ponds and closed photobioreactors. This review addresses the current literature and identifies research gaps related to the following topics: 1) the complex interactions between algae and prokaryotes in wastewater treatment; 2) advances in bioreactor technologies that can achieve high nitrogen removal efficiencies in small reactor volumes, such as algal-prokaryotic biofilm reactors and enhanced algal-prokaryotic treatment systems (EAPS); 3) molecular tools that have expanded our understanding of the activities of algal and prokaryotic communities in wastewater treatment processes. Copyright © 2018 Elsevier Ltd. All rights reserved.

Counting relative equilibrium configurations of the full two-body problem

NASA Astrophysics Data System (ADS)

Moeckel, Richard

2018-02-01

Consider a system of two rigid, massive bodies interacting according to their mutual gravitational attraction. In a relative equilibrium motion, the bodies rotate rigidly and uniformly about a fixed axis in R^3. This is possible only for special positions and orientations of the bodies. After fixing the angular momentum, these relative equilibrium configurations can be characterized as critical points of a smooth function on configuration space. The goal of this paper is to use Morse theory and Lusternik-Schnirelmann category theory to give lower bounds for the number of critical points when the angular momentum is sufficiently large. In addition, the exact number of critical points and their Morse indices are found in the limit as the angular momentum tends to infinity.

Family Treatment for Bipolar Disorder: Family Impairment by Treatment Interactions

PubMed Central

Miller, Ivan W.; Keitner, Gabor I.; Ryan, Christine E.; Uebelacker, Lisa A.; Johnson, Sheri L.; Solomon, David A.

2010-01-01

Objective There is a clear need for psychosocial treatments to supplement pharmacotherapy for bipolar disorder. In this study, the efficacy of 2 forms of adjunctive family intervention were compared to pharmacotherapy alone. In addition to evaluating overall differences between treatments, a chief goal was to examine whether family impairment levels moderated the effects of family intervention on outcome. Method Ninety-two patients diagnosed with bipolar I disorder (according to DSM-III-R) were randomly assigned to receive (1) pharmacotherapy alone, (2) family therapy + pharmacotherapy, or (3) multi-family psychoeducational group + pharmacotherapy. Treatments and assessments continued for up to 28 months. Primary outcome measures were number of episodes per year and percentage of time symptomatic throughout the entire follow-up period. The study was conducted from September 1992 through March 1999. Results No significant main effects were found for treatment condition. Thus, for the total sample, the addition of a family intervention did not improve outcome. However, there were significant treatment condition by family impairment interactions (p < .05). In patients from families with high levels of impairment, the addition of a family intervention (family therapy or psychoeducational group) resulted in a significantly improved course of illness, particularly the number of depressive episodes (p <.01) and proportion of time spent in a depressive episode (p <.01). These effects were relatively large (Cohen d = 0.7–1.0), with patients receiving either family intervention having roughly half the number of depressive episodes and amount of time spent depressed as those receiving pharmacotherapy alone. In contrast, for patients from low-impairment families, the addition of a family intervention did not improve course of illness. Conclusions Our findings build on previous literature suggesting the importance of treatment matching within the mood disorders and suggest

Higher-order electric multipole contributions to retarded non-additive three-body dispersion interaction energies between atoms: Equilateral triangle and collinear configurations

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

Salam, A., E-mail: salama@wfu.edu

2013-12-28

The theory of molecular quantum electrodynamics (QED) is used to calculate higher electric multipole contributions to the dispersion energy shift between three atoms or molecules arranged in a straight line or in an equilateral triangle configuration. As in two-body potentials, three-body dispersion interactions are viewed in the QED formalism to arise from exchange of virtual photons between coupled pairs of particles. By employing an interaction Hamiltonian that is quadratic in the electric displacement field means that third-order perturbation theory can be used to yield the energy shift for a particular combination of electric multipole polarizable species, with only six time-orderedmore » diagrams needing to be summed over. Specific potentials evaluated include dipole-dipole-quadrupole (DDQ), dipole-quadrupole-quadrupole (DQQ), and dipole-dipole-octupole (DDO) terms. For the geometries of interest, near-zone limiting forms are found to exhibit an R{sup −11} dependence on separation distance for the DDQ interaction, and an R{sup −13} behaviour for DQQ and DDO shifts, agreeing with an earlier semi-classical computation. Retardation weakens the potential in each case by R{sup −1} in the far-zone. It is found that by decomposing the octupole moment into its irreducible components of weights-1 and -3 that the former contribution to the DDO potential may be taken to be a higher-order correction to the leading triple dipole energy shift.« less

Evaluation of Sensor Configurations for Robotic Surgical Instruments.

PubMed

Gómez-de-Gabriel, Jesús M; Harwin, William

2015-10-27

Designing surgical instruments for robotic-assisted minimally-invasive surgery (RAMIS) is challenging due to constraints on the number and type of sensors imposed by considerations such as space or the need for sterilization. A new method for evaluating the usability of virtual teleoperated surgical instruments based on virtual sensors is presented. This method uses virtual prototyping of the surgical instrument with a dual physical interaction, which allows testing of different sensor configurations in a real environment. Moreover, the proposed approach has been applied to the evaluation of prototypes of a two-finger grasper for lump detection by remote pinching. In this example, the usability of a set of five different sensor configurations, with a different number of force sensors, is evaluated in terms of quantitative and qualitative measures in clinical experiments with 23 volunteers. As a result, the smallest number of force sensors needed in the surgical instrument that ensures the usability of the device can be determined. The details of the experimental setup are also included.

Configurations of leadership practices in hospital units.

PubMed

Meier, Ninna

2015-01-01

The purpose of this paper is to explore how leadership is practiced across four different hospital units. The study is a comparative case study of four hospital units, based on detailed observations of the everyday work practices, interactions and interviews with ten interdisciplinary clinical managers. Comparing leadership as configurations of practices across four different clinical settings, the author shows how flexible and often shared leadership practices were embedded in and central to the core clinical work in all units studied here, especially in more unpredictable work settings. Practices of symbolic work and emotional support to staff were particularly important when patients were severely ill. Based on a study conducted with qualitative methods, these results cannot be expected to apply in all clinical settings. Future research is invited to extend the findings presented here by exploring leadership practices from a micro-level perspective in additional health care contexts: particularly the embedded and emergent nature of such practices. This paper shows leadership practices to be primarily embedded in the clinical work and often shared across organizational or professional boundaries. This paper demonstrated how leadership practices are embedded in the everyday work in hospital units. Moreover, the analysis shows how configurations of leadership practices varied in four different clinical settings, thus contributing with contextual accounts of leadership as practice, and suggested "configurations of practice" as a way to carve out similarities and differences in leadership practices across settings.

Numerical investigations on the aerodynamic performance of wind turbine: Downwind versus upwind configuration

NASA Astrophysics Data System (ADS)

Zhou, Hu; Wan, Decheng

2015-03-01

Although the upwind configuration is more popular in the field of wind energy, the downwind one is a promising type for the offshore wind energy due to its special advantages. Different configurations have different aerodynamic performance and it is important to predict the performance of both downwind and upwind configurations accurately for designing and developing more reliable wind turbines. In this paper, a numerical investigation on the aerodynamic performance of National Renewable Energy Laboratory (NREL) phase VI wind turbine in downwind and upwind configurations is presented. The open source toolbox OpenFOAM coupled with arbitrary mesh interface (AMI) method is applied to tackle rotating problems of wind turbines. Two 3D numerical models of NREL phase VI wind turbine with downwind and upwind configurations under four typical working conditions of incoming wind velocities are set up for the study of different unsteady characteristics of the downwind and upwind configurations, respectively. Numerical results of wake vortex structure, time histories of thrust, pressure distribution on the blade and limiting streamlines which can be used to identify points of separation in a 3D flow are presented. It can be concluded that thrust reduction due to blade-tower interaction is small for upwind wind turbines but relatively large for downwind wind turbines and attention should be paid to the vibration at a certain frequency induced by the cyclic reduction for both configurations. The results and conclusions are helpful to analyze the different aerodynamic performance of wind turbines between downwind and upwind configurations, providing useful references for practical design of wind turbine.

Configural frequency analysis as a method of determining patients' preferred decision-making roles in dialysis.

PubMed

Loeffert, Sabine; Ommen, Oliver; Kuch, Christine; Scheibler, Fueloep; Woehrmann, Andrej; Baldamus, Conrad; Pfaff, Holger

2010-09-11

Numerous studies examined factors in promoting a patient preference for active participation in treatment decision making with only modest success. The purpose of this study was to identify types of patients wishing to participate in treatment decisions as well as those wishing to play a completely active or passive role based on a Germany-wide survey of dialysis patients; using a prediction typal analysis method that defines types as configurations of categories belonging to different attributes and takes particularly higher order interactions between variables into account. After randomly splitting the original patient sample into two halves, an exploratory prediction configural frequency analysis (CFA) was performed on one-half of the sample (n = 1969) and the identified types were considered as hypotheses for an inferential prediction CFA for the second half (n = 1914). 144 possible prediction types were tested by using five predictor variables and control preferences as criterion. An α-adjustment (0.05) for multiple testing was performed by the Holm procedure. 21 possible prediction types were identified as hypotheses in the exploratory prediction CFA; four patient types were confirmed in the confirmatory prediction CFA: patients preferring a passive role show low information seeking preference, above average trust in their physician, perceive their physician's participatory decision-making (PDM)-style positive, have a lower educational level, and are 56-75 years old (Type 1; p < 0.001) or > 76 years old (Type 2; p < 0.001). Patients preferring an active role show high information seeking preference, a higher educational level, and are < 55 years old. They have either below average trust, perceive the PDM-style negative (Type 3; p < 0.001) or above average trust and perceive the PDM-style positive (Type 4; p < 0.001). The method prediction configural frequency analysis was newly introduced to the research field of patient participation and could demonstrate

Combustion Of Interacting Droplet Arrays In Microgravity

NASA Technical Reports Server (NTRS)

Dietrich, D. L.; Struk, P. M.; Ikegami, M.; Xu, G.

2003-01-01

Theory and experiments involving single droplet combustion date back to 1953, with the first microgravity work appearing in 1956. The problem of a spherical droplet burning in an infinite, quiescent microgravity environment is a classical problem in combustion research with the classical solution appearing in nearly every textbook on combustion. The microgravity environment offered by ground-based facilities such as drop towers and space-based facilities is ideal for studying the problem experimentally. A recent review by Choi and Dryer shows significant advances in droplet combustion have been made by studying the problem experimentally in microgravity and comparing the results to one dimensional theoretical and numerical treatments of the problem. Studying small numbers of interacting droplets in a well-controlled geometry represents a logical step in extending single droplet investigations to more practical spray configurations. Studies of droplet interactions date back to Rex and co-workers, and were recently summarized by Annamalai and Ryan. All previous studies determined the change in the burning rate constant, k, or the flame characteristics as a result of interactions. There exists almost no information on how droplet interactions a effect extinction limits, and if the extinction limits change if the array is in the diffusive or the radiative extinction regime. Thus, this study examined experimentally the effect that droplet interactions have on the extinction process by investigating the simplest array configuration, a binary droplet array. The studies were both in normal gravity, reduced pressure ambients and microgravity facilities. The microgravity facilities were the 2.2 and 5.2 second drop towers at the NASA Glenn Research Center and the 10 second drop tower at the Japan Microgravity Center. The experimental apparatus and the data analysis techniques are discussed in detail elsewhere.

Elemental representation and configural mappings: combining elemental and configural theories of associative learning.

PubMed

McLaren, I P L; Forrest, C L; McLaren, R P

2012-09-01

In this article, we present our first attempt at combining an elemental theory designed to model representation development in an associative system (based on McLaren, Kaye, & Mackintosh, 1989) with a configural theory that models associative learning and memory (McLaren, 1993). After considering the possible advantages of such a combination (and some possible pitfalls), we offer a hybrid model that allows both components to produce the phenomena that they are capable of without introducing unwanted interactions. We then successfully apply the model to a range of phenomena, including latent inhibition, perceptual learning, the Espinet effect, and first- and second-order retrospective revaluation. In some cases, we present new data for comparison with our model's predictions. In all cases, the model replicates the pattern observed in our experimental results. We conclude that this line of development is a promising one for arriving at general theories of associative learning and memory.

Efficient global biopolymer sampling with end-transfer configurational bias Monte Carlo

NASA Astrophysics Data System (ADS)

Arya, Gaurav; Schlick, Tamar

2007-01-01

We develop an "end-transfer configurational bias Monte Carlo" method for efficient thermodynamic sampling of complex biopolymers and assess its performance on a mesoscale model of chromatin (oligonucleosome) at different salt conditions compared to other Monte Carlo moves. Our method extends traditional configurational bias by deleting a repeating motif (monomer) from one end of the biopolymer and regrowing it at the opposite end using the standard Rosenbluth scheme. The method's sampling efficiency compared to local moves, pivot rotations, and standard configurational bias is assessed by parameters relating to translational, rotational, and internal degrees of freedom of the oligonucleosome. Our results show that the end-transfer method is superior in sampling every degree of freedom of the oligonucleosomes over other methods at high salt concentrations (weak electrostatics) but worse than the pivot rotations in terms of sampling internal and rotational sampling at low-to-moderate salt concentrations (strong electrostatics). Under all conditions investigated, however, the end-transfer method is several orders of magnitude more efficient than the standard configurational bias approach. This is because the characteristic sampling time of the innermost oligonucleosome motif scales quadratically with the length of the oligonucleosomes for the end-transfer method while it scales exponentially for the traditional configurational-bias method. Thus, the method we propose can significantly improve performance for global biomolecular applications, especially in condensed systems with weak nonbonded interactions and may be combined with local enhancements to improve local sampling.

The relative influence of habitat amount and configuration on genetic structure across multiple spatial scales

PubMed Central

Millette, Katie L; Keyghobadi, Nusha

2015-01-01

Despite strong interest in understanding how habitat spatial structure shapes the genetics of populations, the relative importance of habitat amount and configuration for patterns of genetic differentiation remains largely unexplored in empirical systems. In this study, we evaluate the relative influence of, and interactions among, the amount of habitat and aspects of its spatial configuration on genetic differentiation in the pitcher plant midge, Metriocnemus knabi. Larvae of this species are found exclusively within the water-filled leaves of pitcher plants (Sarracenia purpurea) in a system that is naturally patchy at multiple spatial scales (i.e., leaf, plant, cluster, peatland). Using generalized linear mixed models and multimodel inference, we estimated effects of the amount of habitat, patch size, interpatch distance, and patch isolation, measured at different spatial scales, on genetic differentiation (FST) among larval samples from leaves within plants, plants within clusters, and clusters within peatlands. Among leaves and plants, genetic differentiation appears to be driven by female oviposition behaviors and is influenced by habitat isolation at a broad (peatland) scale. Among clusters, gene flow is spatially restricted and aspects of both the amount of habitat and configuration at the focal scale are important, as is their interaction. Our results suggest that both habitat amount and configuration can be important determinants of genetic structure and that their relative influence is scale dependent. PMID:25628865

The relative influence of habitat amount and configuration on genetic structure across multiple spatial scales.

PubMed

Millette, Katie L; Keyghobadi, Nusha

2015-01-01

Despite strong interest in understanding how habitat spatial structure shapes the genetics of populations, the relative importance of habitat amount and configuration for patterns of genetic differentiation remains largely unexplored in empirical systems. In this study, we evaluate the relative influence of, and interactions among, the amount of habitat and aspects of its spatial configuration on genetic differentiation in the pitcher plant midge, Metriocnemus knabi. Larvae of this species are found exclusively within the water-filled leaves of pitcher plants (Sarracenia purpurea) in a system that is naturally patchy at multiple spatial scales (i.e., leaf, plant, cluster, peatland). Using generalized linear mixed models and multimodel inference, we estimated effects of the amount of habitat, patch size, interpatch distance, and patch isolation, measured at different spatial scales, on genetic differentiation (F ST) among larval samples from leaves within plants, plants within clusters, and clusters within peatlands. Among leaves and plants, genetic differentiation appears to be driven by female oviposition behaviors and is influenced by habitat isolation at a broad (peatland) scale. Among clusters, gene flow is spatially restricted and aspects of both the amount of habitat and configuration at the focal scale are important, as is their interaction. Our results suggest that both habitat amount and configuration can be important determinants of genetic structure and that their relative influence is scale dependent.

Controlling the high frequency response of H2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study

NASA Astrophysics Data System (ADS)

Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann

2016-01-01

We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H2 treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a "non-harmonic" response of H2 to a laser pulse. Specifically, we will show how adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization.

Dentist-Patient Interactions in Treatment Decision-Making: A Qualitative Study.

ERIC Educational Resources Information Center

Redford, Maryann; Gift, Helen C.

1997-01-01

A University of North Carolina study using focus groups of dentists and patients found dentist-patient interactions play an important role in treatment decision-making, and are predicated on non-clinical factors, including dentists' intuition and judgment and patient impressions of dentists' examination styles, personalities, and interpersonal…

Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene

NASA Astrophysics Data System (ADS)

Kleinschmidt, Martin; Marian, Christel M.; Waletzke, Mirko; Grimme, Stefan

2009-01-01

We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-β-carotenes (n =3, 5, 7, 9) and β-carotene (n =11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The B1u+ state constitutes the S1 state in the vertical absorption spectrum of mini-3-β-carotene but switches order with the 2 A1g- state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the B1u+ and B1u- states is observed whereas the 3 A1g- state is found to remain energetically above the optically bright B1u+ state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-β-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are presented. For β-carotene, where these transition

Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene.

PubMed

Kleinschmidt, Martin; Marian, Christel M; Waletzke, Mirko; Grimme, Stefan

2009-01-28

We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-beta-carotenes (n=3, 5, 7, 9) and beta-carotene (n=11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The (1)B(u) (+) state constitutes the S(1) state in the vertical absorption spectrum of mini-3-beta-carotene but switches order with the 2 (1)A(g) (-) state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the (1)B(u) (+) and (1)B(u) (-) states is observed whereas the 3 (1)A(g) (-) state is found to remain energetically above the optically bright (1)B(u) (+) state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-beta-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are

Distinct representations of configural and part information across multiple face-selective regions of the human brain

PubMed Central

Golarai, Golijeh; Ghahremani, Dara G.; Eberhardt, Jennifer L.; Gabrieli, John D. E.

2015-01-01

Several regions of the human brain respond more strongly to faces than to other visual stimuli, such as regions in the amygdala (AMG), superior temporal sulcus (STS), and the fusiform face area (FFA). It is unclear if these brain regions are similar in representing the configuration or natural appearance of face parts. We used functional magnetic resonance imaging of healthy adults who viewed natural or schematic faces with internal parts that were either normally configured or randomly rearranged. Response amplitudes were reduced in the AMG and STS when subjects viewed stimuli whose configuration of parts were digitally rearranged, suggesting that these regions represent the 1st order configuration of face parts. In contrast, response amplitudes in the FFA showed little modulation whether face parts were rearranged or if the natural face parts were replaced with lines. Instead, FFA responses were reduced only when both configural and part information were reduced, revealing an interaction between these factors, suggesting distinct representation of 1st order face configuration and parts in the AMG and STS vs. the FFA. PMID:26594191

Configuration maintaining control of three-body ring tethered system based on thrust compensation

NASA Astrophysics Data System (ADS)

Huang, Panfeng; Liu, Binbin; Zhang, Fan

2016-06-01

Space multi-tethered systems have shown broad prospects in remote observation missions. This paper mainly focuses on the dynamics and configuration maintaining control of space spinning three-body ring tethered system for such mission. Firstly, we establish the spinning dynamic model of the three-body ring tethered system considering the elasticity of the tether using Newton-Euler method, and then validate the suitability of this model by numerical simulation. Subsequently, LP (Likins-Pringle) initial equilibrium conditions for the tethered system are derived based on rigid body's equilibrium theory. Simulation results show that tether slack, snapping and interaction between the tethers exist in the three-body ring system, and its' configuration can not be maintained without control. Finally, a control strategy based on thrust compensation, namely thrust to simulate tether compression under LP initial equilibrium conditions is designed to solve the configuration maintaining control problem. Control effects are verified by numerical simulation compared with uncontrolled situation. Simulation results show that the configuration of the three-body ring tethered system could maintain under this active control strategy.

The effect of tidal forces on the minimum energy configurations of the full three-body problem

NASA Astrophysics Data System (ADS)

Levine, Edward

We investigate the evolution of minimum energy configurations for the Full Three Body Problem (3BP). A stable ternary asteroid system will gradually become unstable due to the Yarkovsky-O'Keefe-Radzievskii-Paddack (YORP) effect and an unpredictable trajectory will ensue. Through the interaction of tidal torques, energy in the system will dissipate in the form of heat until a stable minimum energy configuration is reached. We present a simulation that describes the dynamical evolution of three bodies under the mutual effects of gravity and tidal torques. Simulations show that bodies do not get stuck in local minima and transition to the predicted minimum energy configuration.

The configuration of residential area in urban structure of the palace in Siak Sri Indrapura - Riau

NASA Astrophysics Data System (ADS)

Rijal, Muhammad

2018-05-01

This article is part of major research in describing the configuration of waterfront residential area in urban space structure of the palace and related to the Malay Kingdom in the waterside of the Strait of Malacca. This research aimed to identify the configuration of riverfront residential area in Siak Sri Indrapura City based on physical and non-physical aspects. The method used in this research was qualitative rationalistic referring to the components of urban design theory. The results of the research showed that the spatial configuration in Siak Sri Indrapura City is linear and related to the past events and socio-cultural and socio-economic interaction of the society.

Hemodynamic comparison of stent configurations used for aortoiliac occlusive disease.

PubMed

Groot Jebbink, Erik; Mathai, Varghese; Boersen, Johannes T; Sun, Chao; Slump, Cornelis H; Goverde, Peter C J M; Versluis, Michel; Reijnen, Michel M P J

2017-07-01

Endovascular treatment of aortoiliac occlusive disease entails the use of multiple stents to reconstruct the aortic bifurcation. Different configurations have been applied and geometric variations exist, as quantified in previous work. Other studies concluded that specific stent geometry seems to affect patency. These variations may affect local flow patterns, resulting in different wall shear stress (WSS) and oscillating shear index (OSI). The aim of this study was to compare the effect of different stent configurations on flow perturbations (recirculation and fluid stasis), WSS, and OSI in an in vitro setup. Three different stent configurations were deployed in transparent silicone models: bare-metal kissing (BMK) stents, covered kissing (CK) stents, and the covered endovascular reconstruction of the aortic bifurcation (CERAB) configuration. Transparent covered stents were created with polyurethane to enable visualization. Models were placed in a circulation setup under physiologic flow conditions. Time-resolved laser particle image velocimetry techniques were used to quantify the flow, and WSS and OSI were calculated. The BMK configuration did not show flow disturbances at the inflow section, and WSS values were similar to the control. An area of persistent low flow was observed throughout the cardiac cycle in the area between the anatomic bifurcation and neobifurcation. The CK model showed recirculation zones near the inflow area of the stents with a resulting low average WSS value and high OSI. The proximal inflow of the CERAB configuration did not show flow disturbances, and WSS values were comparable to control. Near the inflow of the limbs, a minor zone of recirculation was observed without changes in WSS values. Flow, WSS, and OSI on the lateral wall of the proximal iliac artery were undisturbed in all models. The studied aortoiliac stent configurations have distinct locations where flow disturbances occur, and these are related to the radial mismatch

Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction

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

Yost, Shane R.; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

2016-08-07

In this paper we introduce two size consistent forms of the non-orthogonal configuration interaction with second-order Møller-Plesset perturbation theory method, NOCI-MP2. We show that the original NOCI-MP2 formulation [S. R. Yost, T. Kowalczyk, and T. VanVoorh, J. Chem. Phys. 193, 174104 (2013)], which is a perturb-then-diagonalize multi-reference method, is not size consistent. We also show that this causes significant errors in large systems like the linear acenes. By contrast, the size consistent versions of the method give satisfactory results for singlet and triplet excited states when compared to other multi-reference methods that include dynamic correlation. For NOCI-MP2 however, the numbermore » of required determinants to yield similar levels of accuracy is significantly smaller. These results show the promise of the NOCI-MP2 method, though work still needs to be done in creating a more consistent black-box approach to computing the determinants that comprise the many-electron NOCI basis.« less

Aptitude-Treatment Interactions during Creativity Training in E-Learning: How Meaning-Making, Self-Regulation, and Knowledge Management Influence Creativity

ERIC Educational Resources Information Center

Yeh, Yu-chu; Lin, Chun Fu

2015-01-01

The goal of aptitude-treatment interactions (ATIs) is to find the interactions between treatments and learners' aptitudes and therefore to achieve optimal learning. This study aimed at understanding whether the aptitudes of meaning-making, self-regulation, and knowledge management (KM) would interact with the treatment of 17-week KM-based training…

The Influence of Direct Instruction on Student Self-appraisals: A Hierarchical Analysis of Treatment and Aptitude-Treatment Interaction Effects.

ERIC Educational Resources Information Center

Corno, Lyn; And Others

1981-01-01

Treatment and aptitude-treatment interaction (ATI) effects were assessed on grade 3 student self-appraisal data relating to self-esteem, attitude, anxiety, and locus of control. In particular, parent instruction in learning skills resulted in significantly higher average scores on student self-esteem and attitude and lower scores on anxiety.…

Creeping gaseous flows through elastic tube and annulus micro-configurations

NASA Astrophysics Data System (ADS)

Elbaz, Shai; Jacob, Hila; Gat, Amir

2016-11-01

Gaseous flows in elastic micro-configurations is relevant to biological systems (e.g. alveolar ducts in the lungs) as well as to applications such as gas actuated soft micro-robots. We here examine the effect of low-Mach-number compressibility on creeping gaseous axial flows through linearly elastic tube and annulus micro-configurations. For steady flows, the leading-order effects of elasticity on the pressure distribution and mass-flux are obtained. For transient flow in a tube with small deformations, elastic effects are shown to be negligible in leading order due to compressibility. We then examine transient flows in annular configurations where the deformation is significant compared with the gap between the inner and outer cylinders defining the annulus. Both compressibility and elasticity are obtained as dominant terms interacting with viscosity. For a sudden flux impulse, the governing non-linear leading order diffusion equation is initially approximated by a porous-medium-equation of order 2.5 for the pressure square. However, as the fluid expand and the pressure decreases, the governing equation degenerates to a porous-medium-equation of order 2 for the pressure.

Parametric analysis of ATT configurations.

NASA Technical Reports Server (NTRS)

Lange, R. H.

1972-01-01

This paper describes the results of a Lockheed parametric analysis of the performance, environmental factors, and economics of an advanced commercial transport envisioned for operation in the post-1985 time period. The design parameters investigated include cruise speeds from Mach 0.85 to Mach 1.0, passenger capacities from 200 to 500, ranges of 2800 to 5500 nautical miles, and noise level criteria. NASA high performance configurations and alternate configurations are operated over domestic and international route structures. Indirect and direct costs and return on investment are determined for approximately 40 candidate aircraft configurations. The candidate configurations are input to an aircraft sizing and performance program which includes a subroutine for noise criteria. Comparisons are made between preferred configurations on the basis of maximum return on investment as a function of payload, range, and design cruise speed.

The choice of product indicators in latent variable interaction models: post hoc analyses.

PubMed

Foldnes, Njål; Hagtvet, Knut Arne

2014-09-01

The unconstrained product indicator (PI) approach is a simple and popular approach for modeling nonlinear effects among latent variables. This approach leaves the practitioner to choose the PIs to be included in the model, introducing arbitrariness into the modeling. In contrast to previous Monte Carlo studies, we evaluated the PI approach by 3 post hoc analyses applied to a real-world case adopted from a research effort in social psychology. The measurement design applied 3 and 4 indicators for the 2 latent 1st-order variables, leaving the researcher with a choice among more than 4,000 possible PI configurations. Sixty so-called matched-pair configurations that have been recommended in previous literature are of special interest. In the 1st post hoc analysis we estimated the interaction effect for all PI configurations, keeping the real-world sample fixed. The estimated interaction effect was substantially affected by the choice of PIs, also across matched-pair configurations. Subsequently, a post hoc Monte Carlo study was conducted, with varying sample sizes and data distributions. Convergence, bias, Type I error and power of the interaction test were investigated for each matched-pair configuration and the all-pairs configuration. Variation in estimates across matched-pair configurations for a typical sample was substantial. The choice of specific configuration significantly affected convergence and the interaction test's outcome. The all-pairs configuration performed overall better than the matched-pair configurations. A further advantage of the all-pairs over the matched-pairs approach is its unambiguity. The final study evaluates the all-pairs configuration for small sample sizes and compares it to the non-PI approach of latent moderated structural equations. PsycINFO Database Record (c) 2014 APA, all rights reserved.

Viscous Design of TCA Configuration

NASA Technical Reports Server (NTRS)

Krist, Steven E.; Bauer, Steven X. S.; Campbell, Richard L.

1999-01-01

The goal in this effort is to redesign the baseline TCA configuration for improved performance at both supersonic and transonic cruise. Viscous analyses are conducted with OVERFLOW, a Navier-Stokes code for overset grids, using PEGSUS to compute the interpolations between overset grids. Viscous designs are conducted with OVERDISC, a script which couples OVERFLOW with the Constrained Direct Iterative Surface Curvature (CDISC) inverse design method. The successful execution of any computational fluid dynamics (CFD) based aerodynamic design method for complex configurations requires an efficient method for regenerating the computational grids to account for modifications to the configuration shape. The first section of this presentation deals with the automated regridding procedure used to generate overset grids for the fuselage/wing/diverter/nacelle configurations analysed in this effort. The second section outlines the procedures utilized to conduct OVERDISC inverse designs. The third section briefly covers the work conducted by Dick Campbell, in which a dual-point design at Mach 2.4 and 0.9 was attempted using OVERDISC; the initial configuration from which this design effort was started is an early version of the optimized shape for the TCA configuration developed by the Boeing Commercial Airplane Group (BCAG), which eventually evolved into the NCV design. The final section presents results from application of the Natural Flow Wing design philosophy to the TCA configuration.

Evaluation of Sensor Configurations for Robotic Surgical Instruments

PubMed Central

Gómez-de-Gabriel, Jesús M.; Harwin, William

2015-01-01

Designing surgical instruments for robotic-assisted minimally-invasive surgery (RAMIS) is challenging due to constraints on the number and type of sensors imposed by considerations such as space or the need for sterilization. A new method for evaluating the usability of virtual teleoperated surgical instruments based on virtual sensors is presented. This method uses virtual prototyping of the surgical instrument with a dual physical interaction, which allows testing of different sensor configurations in a real environment. Moreover, the proposed approach has been applied to the evaluation of prototypes of a two-finger grasper for lump detection by remote pinching. In this example, the usability of a set of five different sensor configurations, with a different number of force sensors, is evaluated in terms of quantitative and qualitative measures in clinical experiments with 23 volunteers. As a result, the smallest number of force sensors needed in the surgical instrument that ensures the usability of the device can be determined. The details of the experimental setup are also included. PMID:26516863

TWRS Configuration management program plan

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

Vann, J.M.

The TWRS Configuration Management Program Plan (CMPP) integrates technical and administrative controls to establish and maintain consistency among requirements, product configuration, and product information for TWRS products during all life cycle phases. This CMPP will be used by TWRS management and configuration management personnel to establish and manage the technical and integrated baselines and controls and status changes to those baselines.

Tank waste remediation system configuration management plan

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

Vann, J.M.

The configuration management program for the Tank Waste Remediation System (TWRS) Project Mission supports management of the project baseline by providing the mechanisms to identify, document, and control the functional and physical characteristics of the products. This document is one of the tools used to develop and control the mission and work. It is an integrated approach for control of technical, cost, schedule, and administrative information necessary to manage the configurations for the TWRS Project Mission. Configuration management focuses on five principal activities: configuration management system management, configuration identification, configuration status accounting, change control, and configuration management assessments. TWRS Projectmore » personnel must execute work in a controlled fashion. Work must be performed by verbatim use of authorized and released technical information and documentation. Application of configuration management will be consistently applied across all TWRS Project activities and assessed accordingly. The Project Hanford Management Contract (PHMC) configuration management requirements are prescribed in HNF-MP-013, Configuration Management Plan (FDH 1997a). This TWRS Configuration Management Plan (CMP) implements those requirements and supersedes the Tank Waste Remediation System Configuration Management Program Plan described in Vann, 1996. HNF-SD-WM-CM-014, Tank Waste Remediation System Configuration Management Implementation Plan (Vann, 1997) will be revised to implement the requirements of this plan. This plan provides the responsibilities, actions and tools necessary to implement the requirements as defined in the above referenced documents.« less

Investigation of different ethylenediamine-N,N'-disuccinic acid-enhanced washing configurations for remediation of a Cu-contaminated soil: process kinetics and efficiency comparison between single-stage and multi-stage configurations.

PubMed

Ferraro, Alberto; Fabbricino, Massimiliano; van Hullebusch, Eric D; Esposito, Giovanni

2017-09-01

A comparison of Cu extraction yields for three different ethylenediamine-N,N'-disuccinic acid (EDDS)-enhanced washing configurations was performed on a Cu-contaminated soil. Batch experiments were used to simulate a single-stage continuous stirred tank reactor (CSTR) and a multi-stage (side feeding and counter-current) reactor. Single-stage CSTR conditions were simulated for various EDDS:(Cu + Cd + Pb + Co + Ni + Zn) molar ratio (EDDS:M ratio) (from 1 to 30) and liquid to soil (L/S) ratio (from 15 to 45). The highest Cu extraction yield (≃56%) was achieved with EDDS:M = 30. In contrast, a Cu extraction yield decrease was observed with increasing L/S ratio with highest extracted Cu achievement (≃48%) for L/S = 15. Side feeding configuration was tested in four experimental conditions through different fractionation mode of EDDS dose and treatment time at each washing step. Results from the four tests showed all enhanced Cu extraction (maximum values from ≃43 to ≃51%) achieved at lower treatment time and lower EDDS:M molar ratio compared to CSTR configuration with L/S = 25 and EDDS:M = 10. The counter-current washing was carried out through two washing flows achieving a process performance enhancement with 27% increase of extracted Cu compared to single-stage CSTR configuration. Higher Cu extraction percentage (36.8%) was observed in the first washing phase than in the second one (24.7%).

Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

PubMed

Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

2010-02-28

Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

Common drug-drug interactions in antifungal treatments for superficial fungal infections.

PubMed

Gupta, Aditya K; Versteeg, Sarah G; Shear, Neil H

2018-04-01

Antifungal agents can be co-administered alongside several other medications for a variety of reasons such as the presence of comorbidities. Pharmacodynamic interactions such as synergistic and antagonistic interactions could be the result of co-administered medications. Pharmacokinetic interactions could also transpire through the inhibition of metabolizing enzymes and drug transport systems, altering the absorption, metabolism and excretion of co-administered medications. Both pharmacodynamic and pharmacokinetic interactions can result in hospitalization due to serious adverse effects associated with antifungal agents, lower therapeutic doses required to achieve desired antifungal activity, and prevent antifungal resistance. Areas covered: The objective of this review is to summarize pharmacodynamic and pharmacokinetic interactions associated with common antifungal agents used to treat superficial fungal infections. Pharmacodynamic and pharmacokinetic interactions that impact the therapeutic effects of antifungal agents and drugs that are influenced by the presence of antifungal agents was the context to which these antifungal agents were addressed. Expert opinion: The potential for drug-drug interactions is minimal for topical antifungals as opposed to oral antifungals as they have minimal exposure to other co-administered medications. Developing non-lipophilic antifungals that have unique metabolizing pathways and are topical applied are suggested properties that could help limit drug-drug interactions associated with future treatments.

Interactive Dose Shaping - efficient strategies for CPU-based real-time treatment planning

NASA Astrophysics Data System (ADS)

Ziegenhein, P.; Kamerling, C. P.; Oelfke, U.

2014-03-01

Conventional intensity modulated radiation therapy (IMRT) treatment planning is based on the traditional concept of iterative optimization using an objective function specified by dose volume histogram constraints for pre-segmented VOIs. This indirect approach suffers from unavoidable shortcomings: i) The control of local dose features is limited to segmented VOIs. ii) Any objective function is a mathematical measure of the plan quality, i.e., is not able to define the clinically optimal treatment plan. iii) Adapting an existing plan to changed patient anatomy as detected by IGRT procedures is difficult. To overcome these shortcomings, we introduce the method of Interactive Dose Shaping (IDS) as a new paradigm for IMRT treatment planning. IDS allows for a direct and interactive manipulation of local dose features in real-time. The key element driving the IDS process is a two-step Dose Modification and Recovery (DMR) strategy: A local dose modification is initiated by the user which translates into modified fluence patterns. This also affects existing desired dose features elsewhere which is compensated by a heuristic recovery process. The IDS paradigm was implemented together with a CPU-based ultra-fast dose calculation and a 3D GUI for dose manipulation and visualization. A local dose feature can be implemented via the DMR strategy within 1-2 seconds. By imposing a series of local dose features, equal plan qualities could be achieved compared to conventional planning for prostate and head and neck cases within 1-2 minutes. The idea of Interactive Dose Shaping for treatment planning has been introduced and first applications of this concept have been realized.

Restructured Freedom configuration characteristics

NASA Technical Reports Server (NTRS)

Troutman, Patrick A.; Heck, Michael L.; Kumar, Renjith R.; Mazanek, Daniel D.

1991-01-01

In Jan. 1991, the LaRc SSFO performed an assessment of the configuration characteristics of the proposed pre-integrated Space Station Freedom (SSF) concept. Of particular concern was the relationship of solar array operation and orientation with respect to spacecraft controllability. For the man-tended configuration (MTC), it was determined that torque equilibrium attitude (TEA) seeking Control Moment Gyroscope (CMG) control laws could not always maintain attitude. The control problems occurred when the solar arrays were tracking the sun to produce full power while flying in an arrow or gravity gradient flight mode. The large solar array articulations that sometimes result from having the functions of the alpha and beta joints reversed on MTC induced large product of inertia changes that can invalidate the control system gains during an orbit. Several modified sun tracking techniques were evaluated with respect to producing a controllable configuration requiring no modifications to the CMG control algorithms. Another assessment involved the permanently manned configuration (PMC) which has a third asymmetric PV unit on one side of the transverse boom. Recommendations include constraining alpha rotations for MTC in the arrow and gravity gradient flight modes and perhaps developing new non-TEA seeking control laws. Recommendations for PMC include raising the operational altitude and moving to a symmetric configuration as soon as possible.

Application of advanced grid generation techniques for flow field computations about complex configurations

NASA Technical Reports Server (NTRS)

Kathong, Monchai; Tiwari, Surendra N.

1988-01-01

In the computation of flowfields about complex configurations, it is very difficult to construct a boundary-fitted coordinate system. An alternative approach is to use several grids at once, each of which is generated independently. This procedure is called the multiple grids or zonal grids approach; its applications are investigated. The method conservative providing conservation of fluxes at grid interfaces. The Euler equations are solved numerically on such grids for various configurations. The numerical scheme used is the finite-volume technique with a three-stage Runge-Kutta time integration. The code is vectorized and programmed to run on the CDC VPS-32 computer. Steady state solutions of the Euler equations are presented and discussed. The solutions include: low speed flow over a sphere, high speed flow over a slender body, supersonic flow through a duct, and supersonic internal/external flow interaction for an aircraft configuration at various angles of attack. The results demonstrate that the multiple grids approach along with the conservative interfacing is capable of computing the flows about the complex configurations where the use of a single grid system is not possible.

Ab initio characterization of electron transfer coupling in photoinduced systems: generalized Mulliken-Hush with configuration-interaction singles.

PubMed

Chen, Hung-Cheng; Hsu, Chao-Ping

2005-12-29

To calculate electronic couplings for photoinduced electron transfer (ET) reactions, we propose and test the use of ab initio quantum chemistry calculation for excited states with the generalized Mulliken-Hush (GMH) method. Configuration-interaction singles (CIS) is proposed to model the locally excited (LE) and charge-transfer (CT) states. When the CT state couples with other high lying LE states, affecting coupling values, the image charge approximation (ICA), as a simple solvent model, can lower the energy of the CT state and decouple the undesired high-lying local excitations. We found that coupling strength is weakly dependent on many details of the solvent model, indicating the validity of the Condon approximation. Therefore, a trustworthy value can be obtained via this CIS-GMH scheme, with ICA used as a tool to improve and monitor the quality of the results. Systems we tested included a series of rigid, sigma-linked donor-bridge-acceptor compounds where "through-bond" coupling has been previously investigated, and a pair of molecules where "through-space" coupling was experimentally demonstrated. The calculated results agree well with experimentally inferred values in the coupling magnitudes (for both systems studied) and in the exponential distance dependence (for the through-bond series). Our results indicate that this new scheme can properly account for ET coupling arising from both through-bond and through-space mechanisms.

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.

PIV Logon Configuration Guidance

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

Lee, Glen Alan

This document details the configurations and enhancements implemented to support the usage of federal Personal Identity Verification (PIV) Card for logon on unclassified networks. The guidance is a reference implementation of the configurations and enhancements deployed at the Los Alamos National Laboratory (LANL) by Network and Infrastructure Engineering – Core Services (NIE-CS).

Configuration and energy landscape of the benzonitrile anion

NASA Astrophysics Data System (ADS)

Kirnosov, Nikita; Adamowicz, Ludwik

2017-05-01

Quantum chemical calculations are employed to study the configurational isomers of the anion formed by benzene substituted with a cyano group. It is found that an excess electron can form dipole-bound (DB) states with benzonitrile and phenyl-isocyanide isomers. It can also attach to the cyano group, if this group is separated from the benzene ring by some distance, forming a covalent CN- anion. There are four positions at peripherals of the benzene ring where this anion can localize and form stable complexes with the benzene radical. In these complexes CN- is connected to the benzene radical via non-covalent interactions.

In-memory interconnect protocol configuration registers

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

Cheng, Kevin Y.; Roberts, David A.

Systems, apparatuses, and methods for moving the interconnect protocol configuration registers into the main memory space of a node. The region of memory used for storing the interconnect protocol configuration registers may also be made cacheable to reduce the latency of accesses to the interconnect protocol configuration registers. Interconnect protocol configuration registers which are used during a startup routine may be prefetched into the host's cache to make the startup routine more efficient. The interconnect protocol configuration registers for various interconnect protocols may include one or more of device capability tables, memory-side statistics (e.g., to support two-level memory data mappingmore » decisions), advanced memory and interconnect features such as repair resources and routing tables, prefetching hints, error correcting code (ECC) bits, lists of device capabilities, set and store base address, capability, device ID, status, configuration, capabilities, and other settings.« less

A study of an orbital radar mapping mission to Venus. Volume 2: Configuration comparisons and systems evaluation

NASA Technical Reports Server (NTRS)

1973-01-01

Configuration comparisons and systems evaluation for the orbital radar mapping mission of the planet Venus are discussed. Designs are recommended which best satisfy the science objectives of the Venus radar mapping concept. Attention is given to the interaction and integration of those specific mission-systems recommendations with one another, and the final proposed designs are presented. The feasibility, cost, and scheduling of these configurations are evaluated against assumptions of reasonable state-of-the-art growth and space funding expectations.

Comparison between four dissimilar solar panel configurations

NASA Astrophysics Data System (ADS)

Suleiman, K.; Ali, U. A.; Yusuf, Ibrahim; Koko, A. D.; Bala, S. I.

2017-12-01

Several studies on photovoltaic systems focused on how it operates and energy required in operating it. Little attention is paid on its configurations, modeling of mean time to system failure, availability, cost benefit and comparisons of parallel and series-parallel designs. In this research work, four system configurations were studied. Configuration I consists of two sub-components arranged in parallel with 24 V each, configuration II consists of four sub-components arranged logically in parallel with 12 V each, configuration III consists of four sub-components arranged in series-parallel with 8 V each, and configuration IV has six sub-components with 6 V each arranged in series-parallel. Comparative analysis was made using Chapman Kolmogorov's method. The derivation for explicit expression of mean time to system failure, steady state availability and cost benefit analysis were performed, based on the comparison. Ranking method was used to determine the optimal configuration of the systems. The results of analytical and numerical solutions of system availability and mean time to system failure were determined and it was found that configuration I is the optimal configuration.

Configuration Management Plan for K Basins

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

Weir, W.R.; Laney, T.

This plan describes a configuration management program for K Basins that establishes the systems, processes, and responsibilities necessary for implementation. The K Basins configuration management plan provides the methodology to establish, upgrade, reconstitute, and maintain the technical consistency among the requirements, physical configuration, and documentation. The technical consistency afforded by this plan ensures accurate technical information necessary to achieve the mission objectives that provide for the safe, economic, and environmentally sound management of K Basins and the stored material. The configuration management program architecture presented in this plan is based on the functional model established in the DOE Standard, DOE-STD-1073-93,more » {open_quotes}Guide for Operational Configuration Management Program{close_quotes}.« less

Spectroscopy of Tb3+ ions in monoclinic KLu(WO4)2 crystal application of an intermediate configuration interaction theory

NASA Astrophysics Data System (ADS)

Loiko, Pavel; Volokitina, Anna; Mateos, Xavier; Dunina, Elena; Kornienko, Alexey; Vilejshikova, Elena; Aguiló, Magdalena; Díaz, Francesc

2018-04-01

The spectroscopic properties of Tb3+ ions in monoclinic KLu(WO4)2 double tungstate crystal are studied with polarized light. The absorption spectra in the visible, near- and mid-IR including the transitions to all lower-lying 7FJ (J = 0 … 5) excited states are measured. The maximum absorption cross-section for the 7F6 → 5D4 transition is 3.42 × 10-21 cm2 at 486.7 nm for light polarization E || Nm. The transition probabilities for Tb3+ ions are calculated within the Judd-Ofelt theory modified for the case of an intermediate configuration interaction (ICI). The radiative lifetime of the 5D4 state is 450 μs and the luminescence quantum yield is >90%. The polarized stimulated-emission cross-section spectra for all 5D4 → 7FJ (J = 0 … 6) emission channels are evaluated. The maximum σSE is 11.4 × 10-21 cm2 at 549.4 nm (for E || Nm). Tb3+:KLu(WO4)2 features high transition cross-sections for polarized light being promising for color-tunable visible lasers and imaging.

Development of a Dynamically Configurable, Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation

NASA Technical Reports Server (NTRS)

Afjeh, Abdollah A.; Reed, John A.

2003-01-01

The following reports are presented on this project:A first year progress report on: Development of a Dynamically Configurable,Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation; A second year progress report on: Development of a Dynamically Configurable, Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation; An Extensible, Interchangeable and Sharable Database Model for Improving Multidisciplinary Aircraft Design; Interactive, Secure Web-enabled Aircraft Engine Simulation Using XML Databinding Integration; and Improving the Aircraft Design Process Using Web-based Modeling and Simulation.

Titanium Surface Roughing Treatments contribute to Higher Interaction with Salivary Proteins MG2 and Lactoferrin.

PubMed

Cavalcanti, Yuri Wanderley; Soare, Rodrigo Villamarim; Leite Assis, Marina Araújo; Zenóbio, Elton Gonçalves; Girundi, Francisco Mauro da Silva

2015-02-01

Some surface treatments performed on titanium can alter the composition of salivary pellicle formed on this abiotic surface. Such treatments modify the titanium's surface properties and can promote higher adsorption of proteins, which allow better integration of titanium to the biotic system. This study aimed to evaluate the interactions between salivary proteins and titanium disks with different surface treatments. Machined titanium disks (n = 48) were divided into four experimental groups (n = 12), according to their surface treatments: surface polishing (SP); acid etching (A); spot-blasting plus acid etching (SB-A); spot-blasting followed by acid etching and nano-functionalization (SB-A-NF). Titanium surfaces were characterized by surface roughness and scanning electron microscopy (SEM). Specimens were incubated with human saliva extracted from submandibular and sublingual glands. Total salivary protein adsorbed to titanium was quantified and samples were submitted to western blotting for mucin glycoprotein 2 (MG2) and lactoferrin identification. Surface roughness was statistically higher for SB-A and SB-A-NF groups. Scanning electron microscopy images confirmed that titanium surface treatments increased surface roughness with higher number of porous and scratches for SB-A and SB-A-NF groups. Total protein adsorption was significantly higher for SB-A and SB-A-NF groups (p < 0.05), which also presented higher interactions with MG2 and lactoferrin proteins. The roughing of titanium surface by spot-blasting plus acid etching treatments contribute to higher interaction with salivary proteins, such as MG2 and lactoferrin. Titanium surface roughing increases the interactions of the substratum with salivary proteins, which can influence the integration of dental implants and their components to the oral environment. However, those treatments should be used carefully intraorally, avoiding increase biofilm formation.

Rotation Reveals the Importance of Configural Cues in Handwritten Word Perception

PubMed Central

Barnhart, Anthony S.; Goldinger, Stephen D.

2013-01-01

A dramatic perceptual asymmetry occurs when handwritten words are rotated 90° in either direction. Those rotated in a direction consistent with their natural tilt (typically clockwise) become much more difficult to recognize, relative to those rotated in the opposite direction. In Experiment 1, we compared computer-printed and handwritten words, all equated for degrees of leftward and rightward tilt, and verified the phenomenon: The effect of rotation was far larger for cursive words, especially when rotated in a tilt-consistent direction. In Experiment 2, we replicated this pattern with all items presented in visual noise. In both experiments, word frequency effects were larger for computer-printed words and did not interact with rotation. The results suggest that handwritten word perception requires greater configural processing, relative to computer print, because handwritten letters are variable and ambiguous. When words are rotated, configural processing suffers, particularly when rotation exaggerates natural tilt. Our account is similar to theories of the “Thatcher Illusion,” wherein face inversion disrupts holistic processing. Together, the findings suggest that configural, word-level processing automatically increases when people read handwriting, as letter-level processing becomes less reliable. PMID:23589201

Distress tolerance interacts with circumstances, motivation, and readiness to predict substance abuse treatment retention.

PubMed

Ali, Bina; Green, Kerry M; Daughters, Stacey B; Lejuez, C W

2017-10-01

Our understanding of the conditions that influence substance abuse treatment retention in urban African American substance users is limited. This study examined the interacting effect of circumstances, motivation, and readiness (CMR) with distress tolerance to predict substance abuse treatment retention in a sample of urban African American treatment-seeking substance users. Data were collected from 81 African American substance users entering residential substance abuse treatment facility in an urban setting. Participants completed self-reported measures on CMR and distress tolerance. In addition, participants were assessed on psychiatric comorbidities, substance use severity, number of previous treatments, and demographic characteristics. Data on substance abuse treatment retention were obtained using administrative records of the treatment center. Logistic regression analysis found that the interaction of CMR and distress tolerance was significant in predicting substance abuse treatment retention. Higher score on CMR was significantly associated with increased likelihood of treatment retention in substance users with higher distress tolerance, but not in substance users with lower distress tolerance. Findings of the study indicate that at higher level of distress tolerance, favorable external circumstances, higher internal motivation, and greater readiness to treatment are important indicators of substance abuse treatment retention. The study highlights the need for assessing CMR and distress tolerance levels among substance users entering treatment, and providing targeted interventions to increase substance abuse treatment retention and subsequent recovery from substance abuse among urban African American substance users. Copyright © 2017 Elsevier Ltd. All rights reserved.

Degradation of organic pollutants and microorganisms from wastewater using different dielectric barrier discharge configurations--a critical review.

PubMed

Mouele, Emile S Massima; Tijani, Jimoh O; Fatoba, Ojo O; Petrik, Leslie F

2015-12-01

The growing global drinking water crisis requires the development of novel advanced, sustainable, and cost-effective water treatment technologies to supplement the existing conventional methods. One such technology is advanced oxidation based on dielectric barrier discharge (DBD). DBD such as single and double planar and single and double cylindrical dielectric barrier configurations have been utilized for efficient degradation of recalcitrant organic pollutants. The overall performance of the different DBD system varies and depends on several factors. Therefore, this review was compiled to give an overview of different DBD configurations vis-a-viz their applications and the in situ mechanism of generation of free reactive species for water and wastewater treatment. Our survey of the literature indicated that application of double cylindrical dielectric barrier configuration represents an ideal and viable route for achieving greater water and wastewater purification efficiency.

Modulating DNA configuration by interfacial traction: an elastic rod model to characterize DNA folding and unfolding.

PubMed

Huang, Zaixing

2011-01-01

As a continuum model of DNA, a thin elastic rod subjected to interfacial interactions is used to investigate the equilibrium configuration of DNA in intracellular solution. The interfacial traction between the rod and the solution environment is derived in detail. Kirchhoff's theory of elastic rods is used to analyze the equilibrium configuration of a DNA segment under the action of the interfacial traction. The influences of the interfacial energy factor and bending stiffness on the toroidal spool formation of the DNA segment are discussed. The results show that the equilibrium configuration of DNA is mainly determined by competition between the interfacial energy and elastic strain energy of the DNA itself, and the interfacial traction is one of the forces that drives DNA folding and unfolding.

Improvement on the Repair Effect of Electrochemical Chloride Extraction Using a Modified Electrode Configuration

PubMed Central

Feng, Wei; Xu, Jinxia; Jiang, Linhua; Song, Yingbin; Cao, Yalong; Tan, Qiping

2018-01-01

To improve the repair effect of electrochemical chloride extraction, a modified electrode configuration is applied in this investigation. In this configuration, two auxiliary electrodes placed in the anodic and cathodic electrolytes were used as the anode and cathode, respectively. Besides this, the steel in the mortar was grounded to protect it from corrosion. By a comparative experiment, the potential evolution, various ions concentrations (Cl−, OH−, Na+, and K+) in different mortar depths, the corrosion potential, and the current density of the steel were measured. The results indicate that compared to electrochemical chloride extraction with the traditional electrode configuration, this electrochemical chloride extraction method with a modified electrode configuration has a similar chloride removal ratio. Besides this, potential of steel is just about 800 mV for a saturated calomel electrode (SCE) during the treatment, which did not reach the hydrogen evolution potential. The phenomenon of the accumulation of OH−, Na+, and K+ did not occur when the modified electrode configuration is applied. Additionally, higher corrosion potentials and lower corrosion current rates were measured after performing electrochemical chloride extraction with the modified electrode configuration. Additionally, it is a short period of time for the steel to go from activation to passivation. On this basis, the modified electrode configuration may overcome the drawbacks of electrochemical chloride extraction. PMID:29389855

Diffusion reordering kinetics in lattice-gas systems: Time evolution of configurational entropy and internal energy

NASA Astrophysics Data System (ADS)

Weinketz, Sieghard

1998-07-01

The reordering kinetics of a diffusion lattice-gas system of adsorbates with nearest- and next-nearest-neighbor interactions on a square lattice is studied within a dynamic Monte Carlo simulation, as it evolves towards the equilibrium from a given initial configuration, at a constant temperature. The diffusion kinetics proceeds through adsorbate hoppings to empty nearest-neighboring sites (Kawasaki dynamics). The Monte Carlo procedure allows a ``real'' time definition from the local transition rates, and the configurational entropy and internal energy can be obtained from the lattice configuration at any instant t by counting the local clusters and using the C2 approximation of the cluster variation method. These state functions are then used in their nonequilibrium form as a direct measure of reordering along the time. Different reordering processes are analyzed within this approach, presenting a rich variety of behaviors. It can also be shown that the time derivative of entropy (times temperature) is always equal to or lower than the time derivative of energy, and that the reordering path is always strongly dependent on the initial order, presenting in some cases an ``invariance'' of the entropy function to the magnitude of the interactions as far as the final order is unaltered.

Representation of thermal infrared imaging data in the DICOM using XML configuration files.

PubMed

Ruminski, Jacek

2007-01-01

The DICOM standard has become a widely accepted and implemented format for the exchange and storage of medical imaging data. Different imaging modalities are supported however there is not a dedicated solution for thermal infrared imaging in medicine. In this article we propose new ideas and improvements to final proposal of the new DICOM Thermal Infrared Imaging structures and services. Additionally, we designed, implemented and tested software packages for universal conversion of existing thermal imaging files to the DICOM format using XML configuration files. The proposed solution works fast and requires minimal number of user interactions. The XML configuration file enables to compose a set of attributes for any source file format of thermal imaging camera.

Unsteady transonic flow calculations for two-dimensional canard-wing configurations with aeroelastic applications

NASA Technical Reports Server (NTRS)

Batina, J. T.

1985-01-01

Unsteady transonic flow calculations for aerodynamically interfering airfoil configurations are performed as a first step toward solving the three dimensional canard wing interaction problem. These calculations are performed by extending the XTRAN2L two dimensional unsteady transonic small disturbance code to include an additional airfoil. Unsteady transonic forces due to plunge and pitch motions of a two dimensional canard and wing are presented. Results for a variety of canard wing separation distances reveal the effects of aerodynamic interference on unsteady transonic airloads. Aeroelastic analyses employing these unsteady airloads demonstrate the effects of aerodynamic interference on aeroelastic stability and flutter. For the configurations studied, increases in wing flutter speed result with the inclusion of the aerodynamically interfering canard.

47 CFR 22.623 - System configuration.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 47 Telecommunication 2 2013-10-01 2013-10-01 false System configuration. 22.623 Section 22.623... Paging and Radiotelephone Service Point-To-Multipoint Operation § 22.623 System configuration. This section requires a minimum configuration for point-to-multipoint systems using the channels listed in § 22...

47 CFR 22.623 - System configuration.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 47 Telecommunication 2 2012-10-01 2012-10-01 false System configuration. 22.623 Section 22.623... Paging and Radiotelephone Service Point-To-Multipoint Operation § 22.623 System configuration. This section requires a minimum configuration for point-to-multipoint systems using the channels listed in § 22...

47 CFR 22.623 - System configuration.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 47 Telecommunication 2 2014-10-01 2014-10-01 false System configuration. 22.623 Section 22.623... Paging and Radiotelephone Service Point-To-Multipoint Operation § 22.623 System configuration. This section requires a minimum configuration for point-to-multipoint systems using the channels listed in § 22...

47 CFR 22.623 - System configuration.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 47 Telecommunication 2 2010-10-01 2010-10-01 false System configuration. 22.623 Section 22.623... Paging and Radiotelephone Service Point-To-Multipoint Operation § 22.623 System configuration. This section requires a minimum configuration for point-to-multipoint systems using the channels listed in § 22...

Annehurst Curriculum Classification System Variables as Dimensions of Aptitude Treatment Interactions.

ERIC Educational Resources Information Center

Clark, Ginny; Grady, M. Tim

The objective of this study was to determine if the Annehurst Curriculum Classification System (ACCS) learner characteristics and curriculum materials classifications among elementary mathematics students, can be used as the dimensions of an aptitude-treatment interaction analysis. The subjects were 34 fourth and fifth graders in three open-space…

Trait-Treatment Interactions (TTI), Cognitive Processes and Research on Communication Media.

ERIC Educational Resources Information Center

Di Vesta, Francis J.

The Trait Treatment Interaction (TTI) Process approach is particularly adapted to the study of information-processing by receivers of information presented in the media. Differences in people's experiences do lead to different cognitive structures. Different people use the same machinery of perceiving, coding, storing, and retrieving. Neverthless,…

Analyzing Visibility Configurations.

PubMed

Dachsbacher, C

2011-04-01

Many algorithms, such as level of detail rendering and occlusion culling methods, make decisions based on the degree of visibility of an object, but do not analyze the distribution, or structure, of the visible and occluded regions across surfaces. We present an efficient method to classify different visibility configurations and show how this can be used on top of existing methods based on visibility determination. We adapt co-occurrence matrices for visibility analysis and generalize them to operate on clusters of triangular surfaces instead of pixels. We employ machine learning techniques to reliably classify the thus extracted feature vectors. Our method allows perceptually motivated level of detail methods for real-time rendering applications by detecting configurations with expected visual masking. We exemplify the versatility of our method with an analysis of area light visibility configurations in ray tracing and an area-to-area visibility analysis suitable for hierarchical radiosity refinement. Initial results demonstrate the robustness, simplicity, and performance of our method in synthetic scenes, as well as real applications.

Preliminary aerodynamic design considerations for advanced laminar flow aircraft configurations

NASA Technical Reports Server (NTRS)

Johnson, Joseph L., Jr.; Yip, Long P.; Jordan, Frank L., Jr.

1986-01-01

Modern composite manufacturing methods have provided the opportunity for smooth surfaces that can sustain large regions of natural laminar flow (NLF) boundary layer behavior and have stimulated interest in developing advanced NLF airfoils and improved aircraft designs. Some of the preliminary results obtained in exploratory research investigations on advanced aircraft configurations at the NASA Langley Research Center are discussed. Results of the initial studies have shown that the aerodynamic effects of configuration variables such as canard/wing arrangements, airfoils, and pusher-type and tractor-type propeller installations can be particularly significant at high angles of attack. Flow field interactions between aircraft components were shown to produce undesirable aerodynamic effects on a wing behind a heavily loaded canard, and the use of properly designed wing leading-edge modifications, such as a leading-edge droop, offset the undesirable aerodynamic effects by delaying wing stall and providing increased stall/spin resistance with minimum degradation of laminar flow behavior.

Interaction, coalescence, and collapse of localized patterns in a quasi-one-dimensional system of interacting particles

NASA Astrophysics Data System (ADS)

Dessup, Tommy; Coste, Christophe; Saint Jean, Michel

2017-01-01

We study the path toward equilibrium of pairs of solitary wave envelopes (bubbles) that modulate a regular zigzag pattern in an annular channel. We evidence that bubble pairs are metastable states, which spontaneously evolve toward a stable single bubble. We exhibit the concept of topological frustration of a bubble pair. A configuration is frustrated when the particles between the two bubbles are not organized in a modulated staggered row. For a nonfrustrated (NF) bubble pair configuration, the bubbles interaction is attractive, whereas it is repulsive for a frustrated (F) configuration. We describe a model of interacting solitary wave that provides all qualitative characteristics of the interaction force: It is attractive for NF systems and repulsive for F systems and decreases exponentially with the bubbles distance. Moreover, for NF systems, the bubbles come closer and eventually merge as a single bubble, in a coalescence process. We also evidence a collapse process, in which one bubble shrinks in favor of the other one, overcoming an energetic barrier in phase space. This process is relevant for both NF systems and F systems. In NF systems, the coalescence prevails at low temperature, whereas thermally activated jumps make the collapse prevail at high temperature. In F systems, the path toward equilibrium involves a collapse process regardless of the temperature.

The effects of magnetic nozzle configurations on plasma thrusters

NASA Technical Reports Server (NTRS)

York, Thomas M.

1989-01-01

Plasma thrusters have been operated at power levels from 10kW to 0.1MW. When these devices have had magnetic fields applied to them which form a nozzle configuration for the expanding plasma, they have shown marked increases in exhaust velocity which is in direct proportion to the magnitude of the applied field. Further, recent results have shown that electrode erosion may be influenced by applied magnetic fields. This research is directed to the experimental and computational study of the effects of applied magnetic field nozzles in the acceleration of plasma flows. Plasma source devices which eliminate the plasma interaction in normal thrusters are studied as most basic. Normal thruster configurations will be studied without applied fields and with applied magnetic nozzle fields. Unique computational studies will utilize existing codes which accurately include transport processes. Unique diagnostic studies will support the experimental studies to generate new data. Both computation and diagnostics will be combined to indicate the physical mechanisms and transport properties that are operative in order to allow scaling and accurate prediction of thruster performance.

Records of Migration in the Exoplanet Configurations

NASA Astrophysics Data System (ADS)

Michtchenko, Tatiana A.; Rodriguez Colucci, A.; Tadeu Dos Santos, M.

2013-05-01

Abstract (2,250 Maximum Characters): When compared to our Solar System, many exoplanet systems exhibit quite unusual planet configurations; some of these are hot Jupiters, which orbit their central stars with periods of a few days, others are resonant systems composed of two or more planets with commensurable orbital periods. It has been suggested that these configurations can be the result of a migration processes originated by tidal interactions of the planets with disks and central stars. The process known as planet migration occurs due to dissipative forces which affect the planetary semi-major axes and cause the planets to move towards to, or away from, the central star. In this talk, we present possible signatures of planet migration in the distribution of the hot Jupiters and resonant exoplanet pairs. For this task, we develop a semi-analytical model to describe the evolution of the migrating planetary pair, based on the fundamental concepts of conservative and dissipative dynamics of the three-body problem. Our approach is based on an analysis of the energy and the orbital angular momentum exchange between the two-planet system and an external medium; thus no specific kind of dissipative forces needs to be invoked. We show that, under assumption that dissipation is weak and slow, the evolutionary routes of the migrating planets are traced by the stationary solutions of the conservative problem (Birkhoff, Dynamical systems, 1966). The ultimate convergence and the evolution of the system along one of these modes of motion are determined uniquely by the condition that the dissipation rate is sufficiently smaller than the roper frequencies of the system. We show that it is possible to reassemble the starting configurations and migration history of the systems on the basis of their final states, and consequently to constrain the parameters of the physical processes involved.

Probing Long-Range Configurations of Molecular Hydrogen

NASA Astrophysics Data System (ADS)

McCormack, Elizabeth

2011-05-01

Very long-range molecular configurations are of interest in a variety of contexts, for example, in the astro-chemistry of cold molecular clouds and in planetary atmospheres, including our own. Such states can be more than 10 times the size of the ground state and often possess energies above multiple ionization potentials and dissociation limits resulting in diverse and complex decay dynamics. Many of these configurations possess a double-well character arising from the interaction of molecular Rydberg states, repulsive doubly-excited states, and ionic states. The ion pair in hydrogen, an unusual molecular configuration consisting of one proton shrouded in a cloud of two electrons separated very far from the other proton, is notoriously difficult to create and study. We report results from on our investigation of such states using resonantly enhanced multi-photon ionization via the E,F v = 6, J = 0, 1, and 2 states to probe the H(n = 1) + H(n = 3) dissociation threshold energy region. Both molecular and atomic ion production were detected as a function of wavelength by using a time-of-flight mass spectrometer. Below threshold a series of highly excited vibrational levels of several long range states are observed. Above threshold broad resonances are observed with energies that agree well with the predictions of a mass-scaled Rydberg formula for bound states of the H+ H- ion pair. Measured linewidths, quantum defects, and rotational dependences are reported for ion pair principal quantum numbers in the range of n = 130 to 206. Our new results can be compared to recent experimental work using a different excitation scheme, which was the first spectroscopic observation of heavy Rydberg states in hydrogen, and new ab initio theoretical work. Supported by the National Science Foundation.

Penetration parameters of low-intensity laser light in dental configurations for therapeutic applications

NASA Astrophysics Data System (ADS)

Uzunov, Tzonko; Gizbreht, Alexander I.; Nenchev, Marin N.

1996-12-01

The results of the measurement of the penetration of the laser light inside dental configurations are reported. The illumination of the pulp chamber is carried out. The results can be employed in clinical practice for dosage in treatment of periodontal diseases.

Stable configurations in social networks

NASA Astrophysics Data System (ADS)

Bronski, Jared C.; DeVille, Lee; Ferguson, Timothy; Livesay, Michael

2018-06-01

We present and analyze a model of opinion formation on an arbitrary network whose dynamics comes from a global energy function. We study the global and local minimizers of this energy, which we call stable opinion configurations, and describe the global minimizers under certain assumptions on the friendship graph. We show a surprising result that the number of stable configurations is not necessarily monotone in the strength of connection in the social network, i.e. the model sometimes supports more stable configurations when the interpersonal connections are made stronger.

An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

PubMed

Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

2017-10-30

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Influence of the magnetic field configuration on the plasma flow in Hall thrusters

NASA Astrophysics Data System (ADS)

Andreussi, T.; Giannetti, V.; Leporini, A.; Saravia, M. M.; Andrenucci, M.

2018-01-01

In Hall propulsion, the thrust is provided by the acceleration of ions in a plasma generated in a cross-field configuration. Standard thruster configurations have annular channels with an almost radial magnetic field at the channel exit. A potential difference is imposed in the axial direction and the intensity of the magnetic field is calibrated in order to hinder the electron motion, while leaving the ions non-magnetised. Magnetic field lines can be assumed, as a first approximation, as lines of constant electron temperature and of thermalized potential. In typical thruster configurations, the discharge occurs inside a ceramic channel and, due to plasma-wall interactions, the electron temperature is typically low, less than few tens of eV. Hence, the magnetic field lines can be effectively used to tailor the distribution of the electrostatic potential. However, the erosion of the ceramic walls caused by the ion bombardment represents the main limiting factor of the thruster lifetime and new thruster configurations are currently under development. For these configurations, classical first order models of the plasma dynamics fail to grasp the influence of the magnetic topology on the plasma flow. In the present paper, a novel approach to investigate the correlation between magnetic field topology and thruster performance is presented. Due to the anisotropy induced by the magnetic field, the gradients of the plasma properties are assumed to be mainly in the direction orthogonal to the local magnetic field, thus enabling a quasi-one-dimensional description in magnetic coordinates. Theoretical and experimental investigations performed on a 5 kW class Hall thruster with different magnetic field configurations are then presented and discussed.

Wechsler Adult Intelligence Scale-Revised Block Design broken configuration errors in nonpenetrating traumatic brain injury.

PubMed

Wilde, M C; Boake, C; Sherer, M

2000-01-01

Final broken configuration errors on the Wechsler Adult Intelligence Scale-Revised (WAIS-R; Wechsler, 1981) Block Design subtest were examined in 50 moderate and severe nonpenetrating traumatically brain injured adults. Patients were divided into left (n = 15) and right hemisphere (n = 19) groups based on a history of unilateral craniotomy for treatment of an intracranial lesion and were compared to a group with diffuse or negative brain CT scan findings and no history of neurosurgery (n = 16). The percentage of final broken configuration errors was related to injury severity, Benton Visual Form Discrimination Test (VFD; Benton, Hamsher, Varney, & Spreen, 1983) total score and the number of VFD rotation and peripheral errors. The percentage of final broken configuration errors was higher in the patients with right craniotomies than in the left or no craniotomy groups, which did not differ. Broken configuration errors did not occur more frequently on designs without an embedded grid pattern. Right craniotomy patients did not show a greater percentage of broken configuration errors on nongrid designs as compared to grid designs.

TPH-2 Polymorphisms Interact with Early Life Stress to Influence Response to Treatment with Antidepressant Drugs.

PubMed

Xu, Zhi; Reynolds, Gavin P; Yuan, Yonggui; Shi, Yanyan; Pu, Mengjia; Zhang, Zhijun

2016-11-01

Variation in genes implicated in monoamine neurotransmission may interact with environmental factors to influence antidepressant response. We aimed to determine how a range of single nucleotide polymorphisms in monoaminergic genes influence this response to treatment and how they interact with childhood trauma and recent life stress in a Chinese sample. An initial study of monoaminergic coding region single nucleotide polymorphisms identified significant associations of TPH2 and HTR1B single nucleotide polymorphisms with treatment response that showed interactions with childhood and recent life stress, respectively (Xu et al., 2012). A total of 47 further single nucleotide polymorphisms in 17 candidate monoaminergic genes were genotyped in 281 Chinese Han patients with major depressive disorder. Response to 6 weeks' antidepressant treatment was determined by change in the 17-item Hamilton Depression Rating Scale score, and previous stressful events were evaluated by the Life Events Scale and Childhood Trauma Questionnaire-Short Form. Three TPH2 single nucleotide polymorphisms (rs11178998, rs7963717, and rs2171363) were significantly associated with antidepressant response in this Chinese sample, as was a haplotype in TPH2 (rs2171363 and rs1487278). One of these, rs2171363, showed a significant interaction with childhood adversity in its association with antidepressant response. These findings provide further evidence that variation in TPH2 is associated with antidepressant response and may also interact with childhood trauma to influence outcome of antidepressant treatment. © The Author 2016. Published by Oxford University Press on behalf of CINP.

TPH-2 Polymorphisms Interact with Early Life Stress to Influence Response to Treatment with Antidepressant Drugs

PubMed Central

Reynolds, Gavin P.; Yuan, Yonggui; Shi, Yanyan; Pu, Mengjia; Zhang, Zhijun

2016-01-01

Background: Variation in genes implicated in monoamine neurotransmission may interact with environmental factors to influence antidepressant response. We aimed to determine how a range of single nucleotide polymorphisms in monoaminergic genes influence this response to treatment and how they interact with childhood trauma and recent life stress in a Chinese sample. An initial study of monoaminergic coding region single nucleotide polymorphisms identified significant associations of TPH2 and HTR1B single nucleotide polymorphisms with treatment response that showed interactions with childhood and recent life stress, respectively (Xu et al., 2012). Methods: A total of 47 further single nucleotide polymorphisms in 17 candidate monoaminergic genes were genotyped in 281 Chinese Han patients with major depressive disorder. Response to 6 weeks’ antidepressant treatment was determined by change in the 17-item Hamilton Depression Rating Scale score, and previous stressful events were evaluated by the Life Events Scale and Childhood Trauma Questionnaire-Short Form. Results: Three TPH2 single nucleotide polymorphisms (rs11178998, rs7963717, and rs2171363) were significantly associated with antidepressant response in this Chinese sample, as was a haplotype in TPH2 (rs2171363 and rs1487278). One of these, rs2171363, showed a significant interaction with childhood adversity in its association with antidepressant response. Conclusions: These findings provide further evidence that variation in TPH2 is associated with antidepressant response and may also interact with childhood trauma to influence outcome of antidepressant treatment. PMID:27521242

Influence of magnetic field configuration on magnetohydrodynamic waves in Earth's core

NASA Astrophysics Data System (ADS)

Knezek, Nicholas; Buffett, Bruce

2018-04-01

We develop a numerical model to study magnetohydrodynamic waves in a thin layer of stratified fluid near the surface of Earth's core. Past studies have been limited to using simple background magnetic field configurations. However, the choice of field distribution can dramatically affect the structure and frequency of the waves. To permit a more general treatment of background magnetic field and layer stratification, we combine finite volume and Fourier methods to describe the wave motions. We validate our model by comparisons to previous studies and examine the influence of background magnetic field configuration on two types of magnetohydrodynamic waves. We show that the structure of zonal Magnetic-Archimedes-Coriolis (MAC) waves for a dipole background field is unstable to small perturbations of the field strength in the equatorial region. Modifications to the wave structures are computed for a range of field configurations. In addition, we show that non-zonal MAC waves are trapped near the equator for realistic magnetic field distributions, and that their latitudinal extent depends upon the distribution of magnetic field strength at the CMB.

Automatic blocking for complex three-dimensional configurations

NASA Technical Reports Server (NTRS)

Dannenhoffer, John F., III

1995-01-01

A new blocking technique for complex three-dimensional configurations is described. This new technique is based upon the concept of an abstraction, or squared-up representation, of the configuration and the associated grid. By allowing the user to describe blocking requirements in natural terms (such as 'wrap a grid around this leading edge' or 'make all grid lines emanating from this wall orthogonal to it'), users can quickly generate complex grids around complex configurations, while still maintaining a high level of control where desired. An added advantage of the abstraction concept is that once a blocking is defined for a class of configurations, it can be automatically applied to other configurations of the same class, making the new technique particularly well suited for the parametric variations which typically occur during design processes. Grids have been generated for a variety of real-world, two- and three-dimensional configurations. In all cases, the time required to generate the grid, given just an electronic form of the configuration, was at most a few days. Hence with this new technique, the generation of a block-structured grid is only slightly more expensive than the generation of an unstructured grid for the same configuration.

Random forests of interaction trees for estimating individualized treatment effects in randomized trials.

PubMed

Su, Xiaogang; Peña, Annette T; Liu, Lei; Levine, Richard A

2018-04-29

Assessing heterogeneous treatment effects is a growing interest in advancing precision medicine. Individualized treatment effects (ITEs) play a critical role in such an endeavor. Concerning experimental data collected from randomized trials, we put forward a method, termed random forests of interaction trees (RFIT), for estimating ITE on the basis of interaction trees. To this end, we propose a smooth sigmoid surrogate method, as an alternative to greedy search, to speed up tree construction. The RFIT outperforms the "separate regression" approach in estimating ITE. Furthermore, standard errors for the estimated ITE via RFIT are obtained with the infinitesimal jackknife method. We assess and illustrate the use of RFIT via both simulation and the analysis of data from an acupuncture headache trial. Copyright © 2018 John Wiley & Sons, Ltd.

The Interactive Effects of Antisocial Personality Disorder and Court-Mandated Status on Substance Abuse Treatment Dropout

PubMed Central

Daughters, Stacey B.; Stipelman, Brooke A.; Sargeant, Marsha N.; Schuster, Randi; Bornovalova, Marina A.; Lejuez, C.W.

2013-01-01

The present study sought to examine the interactive effects of court-mandated (CM) treatment and antisocial personality disorder (ASPD) on treatment dropout among 236 inner-city male substance users receiving residential substance abuse treatment through a pretrial release to treatment program. Of the 236 participants, 39.4% (n = 93) met criteria for ASPD and 72.5 % (n = 171) were mandated to treatment by the court system. Results indicated a significant interaction between ASPD and CM status, such that ASPD patients voluntarily receiving treatment were significantly more likely to drop out of treatment than each of the other groups. Subsequent discrete-time survival analyses to predict days until dropout using Cox proportional hazards regression indicated similar findings, with ASPD patients voluntarily receiving treatment completing fewer days of treatment than each of the other groups. These findings suggest the effectiveness of the court system in retaining ASPD patients, as well as the role of ASPD in predicting treatment dropout for individuals who are voluntarily in treatment. Implications are discussed including the potential value of early implementation of specialized interventions aimed at improving adherence for ASPD patients who are receiving treatment voluntarily. PMID:17869050

Field observations into the environmental soul: spatial configuration and social life for people experiencing dementia.

PubMed

Ferdous, Farhana; Moore, Keith Diaz

2015-03-01

This article focuses on the important, facilitating role architectural design plays in social interaction within long-term care facilities (LTCFs) serving people with dementia. Here, we apply space syntax, a set of theories and techniques for the analysis of spatial configurations, as an objective measure of environmental characteristics. Almost 150 rounds of behavioral observations were collected in the social spaces of 3 LTCFs. Using the visibility and proximity metrics of space syntax, the locations of occurrence of various social activities in relation to the furniture and spatial layout on architectural floor plans have been identified. The results did not confirm the space syntax hypothesis that spaces with greater visibility and proximity promote more social interaction. Further analysis revealed that when in settings with better visibility and accessibility, the residents were more likely to engage in low levels of interaction. High-level social interactions actually were more likely to occur in settings providing greater privacy (eg, less visibility and accessibility). The findings suggest an important nuance that architectural configuration factors impact not only the likelihood but also the type of conversations likely to occur in certain locations. This would have implications for both design and staff training on how best to utilize social spaces for therapeutic effect, particularly within the context of person-centered care. © The Author(s) 2014.

Configuration Management Plan for the Tank Farm Contractor

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

WEIR, W.R.

The Configuration Management Plan for the Tank Farm Contractor describes configuration management the contractor uses to manage and integrate its technical baseline with the programmatic and functional operations to perform work. The Configuration Management Plan for the Tank Farm Contractor supports the management of the project baseline by providing the mechanisms to identify, document, and control the technical characteristics of the products, processes, and structures, systems, and components (SSC). This plan is one of the tools used to identify and provide controls for the technical baseline of the Tank Farm Contractor (TFC). The configuration management plan is listed in themore » management process documents for TFC as depicted in Attachment 1, TFC Document Structure. The configuration management plan is an integrated approach for control of technical, schedule, cost, and administrative processes necessary to manage the mission of the TFC. Configuration management encompasses the five functional elements of: (1) configuration management administration, (2) configuration identification, (3) configuration status accounting, (4) change control, and (5 ) configuration management assessments.« less

Effect of complex configurations on the description of properties of {sup 132}Sn beta decay

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

Severyukhin, A. P., E-mail: sever@theor.jinr.ru; Sushenok, E. O.

2015-07-15

Gamow–Teller transitions in the beta decay of the {sup 132}Sn neutron-rich nucleus was described microscopically. The coupling of one- and two-phonon components of the wave functions was taken into account on the basis of Skyrme interactions featuring various contributions of the tensor component. A separable approximation of the particle—hole interaction made it possible tohole interaction perform calculations in a large configuration space. It was shown that an increase in the strength of the neutron—proton tensor interaction led to an increase in the energy of Gamow—Teller transitions. In addition, a decrease in the {sup 132}Sn half-life with respect to beta decaymore » was obtained.« less

Software Configuration Management Guidebook

NASA Technical Reports Server (NTRS)

1995-01-01

The growth in cost and importance of software to NASA has caused NASA to address the improvement of software development across the agency. One of the products of this program is a series of guidebooks that define a NASA concept of the assurance processes which are used in software development. The Software Assurance Guidebook, SMAP-GB-A201, issued in September, 1989, provides an overall picture of the concepts and practices of NASA in software assurance. Lower level guidebooks focus on specific activities that fall within the software assurance discipline, and provide more detailed information for the manager and/or practitioner. This is the Software Configuration Management Guidebook which describes software configuration management in a way that is compatible with practices in industry and at NASA Centers. Software configuration management is a key software development process, and is essential for doing software assurance.

Controlling the high frequency response of H{sub 2} by ultra-short tailored laser pulses: A time-dependent configuration interaction study

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

Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann, E-mail: klamroth@uni-potsdam.de

2016-01-28

We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H{sub 2} treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a “non-harmonic” response of H{sub 2} to a laser pulse. Specifically, we will show howmore » adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization.« less

Numerical Simulation of High-Speed Combustion Processes in Scramjet Configurations

NASA Astrophysics Data System (ADS)

Potturi, Amarnatha Sarma

Flows through scramjet configurations are simulated using hybrid large-eddy simulation / Reynolds-averaged Navier-Stokes techniques. Present study is performed in three parts: parametric studies to determine the sensitivities of the predictions to modeling and algorithmic variations; formulation, implementation, and testing of several subgrid closures aimed at modeling filtered species production rates, which account for turbulence-chemistry interactions in a finite rate chemistry large-eddy simulation framework; and as a final assessment of the complete methodology, cavity-stabilized ethylene combustion is simulated. Throughout the present study, emphasis is placed on characterizing facility-specific effects, since they can have a significant influence on the numerical solution. In Part One, non-reactive and reactive flows through a model scramjet combustor with a wedge shaped injector are simulated. Different grids, flux reconstruction methods, reaction mechanisms, and inflow boundary conditions are used. To enhance fuel-air mixing, a synthetic eddy method is used to generate turbulence in the injector boundary layers and the hydrogen jets. The results show that in all the cases a lifted flame is predicted with varying standoff distances, heat releases, and shapes. In Part Two, the subgrid closures for modeling the filtered species production rates are tested on two different scramjet configurations with fundamentally different flow patterns and flame structures, one with the wedge shaped injector placed at the center of the combustor section (first, used in Part One), another with a three-dimensional ramp injector located on the upper wall of the combustor section (second). While the impact of these closures on the flow through the first configuration is insignificant, they have a more pronounced effect on the flow through the second configuration. Error analysis and performance quantification of these closures reveal that, relative to a baseline model, two of

Pulsed xenon flashlamp device for the treatment of psoriasis

NASA Astrophysics Data System (ADS)

Baumgardner, Jonathan M.; Hennings, David R.; Johnston, Thomas F., Jr.; Taylor, Eric

2003-06-01

We present our research into a pulsed xenon lamp source for the treatment of psoriasis and other skin disorders. Various filtering techniques, lamp configurations, power supply configurations and delivery systems are discussed. Comparisons are made to existing treatment modalities. Cryogen cooling of the treatment site is discussed.

SAMI Automated Plug Plate Configuration

NASA Astrophysics Data System (ADS)

Lorente, N. P. F.; Farrell, T.; Goodwin, M.

2013-10-01

The Sydney-AAO Multi-object Integral field spectrograph (SAMI) is a prototype wide-field system at the Anglo-Australian Telescope (AAT) which uses a plug-plate to mount its 13×61-core imaging fibre bundles (hexabundles) in the optical path at the telescope's prime focus. In this paper we describe the process of determining the positions of the plug-plate holes, where plates contain three or more stacked observation configurations. The process, which up until now has involved several separate processes and has required significant manual configuration and checking, is now being automated to increase efficiency and reduce error. This is carried out by means of a thin Java controller layer which drives the configuration cycle. This layer controls the user interface and the C++ algorithm layer where the plate configuration and optimisation is carried out. Additionally, through the Aladin display package, it provides visualisation and facilitates user verification of the resulting plates.

Interaction mining and skill-dependent recommendations for multi-objective team composition

PubMed Central

Dorn, Christoph; Skopik, Florian; Schall, Daniel; Dustdar, Schahram

2011-01-01

Web-based collaboration and virtual environments supported by various Web 2.0 concepts enable the application of numerous monitoring, mining and analysis tools to study human interactions and team formation processes. The composition of an effective team requires a balance between adequate skill fulfillment and sufficient team connectivity. The underlying interaction structure reflects social behavior and relations of individuals and determines to a large degree how well people can be expected to collaborate. In this paper we address an extended team formation problem that does not only require direct interactions to determine team connectivity but additionally uses implicit recommendations of collaboration partners to support even sparsely connected networks. We provide two heuristics based on Genetic Algorithms and Simulated Annealing for discovering efficient team configurations that yield the best trade-off between skill coverage and team connectivity. Our self-adjusting mechanism aims to discover the best combination of direct interactions and recommendations when deriving connectivity. We evaluate our approach based on multiple configurations of a simulated collaboration network that features close resemblance to real world expert networks. We demonstrate that our algorithm successfully identifies efficient team configurations even when removing up to 40% of experts from various social network configurations. PMID:22298939

Pharmacokinetic interactions of herbal medicines for the treatment of chronic hepatitis.

PubMed

Hsueh, Tun-Pin; Lin, Wan-Ling; Tsai, Tung-Hu

2017-04-01

Chronic liver disease is a serious global health problem, and an increasing number of patients are seeking alternative medicines or complementary treatment. Herbal medicines account for 16.8% of patients with chronic liver disease who use complementary and alternative therapies. A survey of the National Health Insurance Research Database in Taiwan reported that Long-Dan-Xie-Gan-Tang, Jia-Wei-Xia-Yao-San, and Xiao-Chai-Hu-Tang (Sho-saiko-to) were the most frequent formula prescriptions for chronic hepatitis used by traditional Chinese medicine physicians. Bioanalytical methods of herbal medicines for the treatment of chronic hepatitis were developed to investigate pharmacokinetics properties, but multicomponent herbal formulas have been seldom discussed. The pharmacokinetics of herbal formulas is closely related to efficacy, efficiency, and patient safety of traditional herbal medicines. Potential herbal formula-drug interactions are another essential issue during herbal formula administration in chronic hepatitis patients. In a survey with the PubMed database, this review article evaluates the existing evidence-based data associated with the documented pharmacokinetics profiles and potential herbal-drug interactions of herbal formulas for the treatment of chronic hepatitis. In addition, the existing pharmacokinetic profiles were further linked with clinical practice to provide insight for the safety and specific use of traditional herbal medicines. Copyright © 2016. Published by Elsevier B.V.

Comparison of the quadratic configuration interaction and coupled cluster approaches to electron correlation including the effect of triple excitations

NASA Technical Reports Server (NTRS)

Taylor, Peter R.; Lee, Timothy J.; Rendell, Alistair P.

1990-01-01

The recently proposed quadratic configuration interaction (QCI) method is compared with the more rigorous coupled cluster (CC) approach for a variety of chemical systems. Some of these systems are well represented by a single-determinant reference function and others are not. The finite order singles and doubles correlation energy, the perturbational triples correlation energy, and a recently devised diagnostic for estimating the importance of multireference effects are considered. The spectroscopic constants of CuH, the equilibrium structure of cis-(NO)2 and the binding energies of Be3, Be4, Mg3, and Mg4 were calculated using both approaches. The diagnostic for estimating multireference character clearly demonstrates that the QCI method becomes less satisfactory than the CC approach as non-dynamical correlation becomes more important, in agreement with a perturbational analysis of the two methods and the numerical estimates of the triple excitation energies they yield. The results for CuH show that the differences between the two methods become more apparent as the chemical systems under investigation becomes more multireference in nature and the QCI results consequently become less reliable. Nonetheless, when the system of interest is dominated by a single reference determinant both QCI and CC give very similar results.

First experimental assessment of RCS plume-flow field interaction on Hermes leading edge thruster configuration

NASA Astrophysics Data System (ADS)

Poertner, T.

1993-11-01

Glow discharge flow visualization experiments are demonstrated which have been performed to enable a first assessment of the HERMES 1.0 leading edge thruster configuration concerning interference between the thruster plumes of the reaction control system (RCS) and the surrounding flow field. The results of the flow visualization tests are presented in exemplary selected photographs. Additional Pitot pressure measurements support assumptions concerning interference induced pressure changes that may result from the observed significant flow field disturbances.

Average structure and local configuration of excess oxygen in UO(2+x).

PubMed

Wang, Jianwei; Ewing, Rodney C; Becker, Udo

2014-03-19

Determination of the local configuration of interacting defects in a crystalline, periodic solid is problematic because defects typically do not have a long-range periodicity. Uranium dioxide, the primary fuel for fission reactors, exists in hyperstoichiometric form, UO(2+x). Those excess oxygen atoms occur as interstitial defects, and these defects are not random but rather partially ordered. The widely-accepted model to date, the Willis cluster based on neutron diffraction, cannot be reconciled with the first-principles molecular dynamics simulations present here. We demonstrate that the Willis cluster is a fair representation of the numerical ratio of different interstitial O atoms; however, the model does not represent the actual local configuration. The simulations show that the average structure of UO(2+x) involves a combination of defect structures including split di-interstitial, di-interstitial, mono-interstitial, and the Willis cluster, and the latter is a transition state that provides for the fast diffusion of the defect cluster. The results provide new insights in differentiating the average structure from the local configuration of defects in a solid and the transport properties of UO(2+x).

Root anatomy and canal configuration of the permanent mandibular first molar: clinical implications and recommendations.

PubMed

de Pablo, Oliver Valencia; Estevez, Roberto; Heilborn, Carlos; Cohenca, Nestor

2012-01-01

Root canal anatomy may present clinicians with a complex clinical challenge that requires diagnostic approaches, access modification, and clinical skills to successfully localize, negotiate, disinfect, and seal the root canal system. This article discusses the clinical implications of endodontic therapy on permanent mandibular first molars. The number of roots on the mandibular first molar is directly related to ethnicity. Canal morphology has a significant effect on treatment protocol: Mesial roots present two canals on a regular basis, adopting 2-2 and 2-1 as the most common configurations. A third canal is present in 2.6% of the population. The most common configuration in the distal root is type I (62.7%), followed by type II (14.5%) and type IV (12.4%). Diagnosis and treatment of complex root canal systems often require specialized training that may be beyond the scope of the average general practitioner. Access modifications are required to find extra roots and/or canals. The instrumentation of the third root requires a different access and small, flexible instruments, given the curvature that is usually present buccally in the apical third. The incidence of isthmuses is 55% in the mesial root and 20% in the distal root. This anatomical configuration should be taken into consideration during endodontic treatment as well as during periapical surgery.

Feminist-cognitive-behavioral and process-psychodynamic treatments for men who batter: interaction of abuser traits and treatment models.

PubMed

Saunders, D G

1996-01-01

At a community-based domestic violence program, 218 men with a history of partner abuse were randomly assigned to either feminist-cognitive-behavioral or process-psychodynamic group treatments. The treatments were not hypothesized to differ in outcome. However, men with particular characteristics were expected to have lower recidivism rates depending on the type of treatment received. Treatment integrity was verified through audio-taped codings of each session. The partners of 79% of the 136 treatment completers gave reports of the men's behavior an average of 2 years post-treatment. These reports were supplemented with arrest records and self-reports. Rates of violence did not differ significantly between the two types of treatment nor did reports from the women of their fear level, general changes perceived in the men, and conflict resolution methods. However, interaction effects were found between some offender traits and the two treatments. As predicted, men with dependent personalities had better outcomes in the process-psychodynamic groups and those with antisocial traits had better outcomes in the cognitive-behavioral groups. The results suggest that more effective treatment may occur if it is tailored to specific characteristics of offenders.

Prediction of Protein Configurational Entropy (Popcoen).

PubMed

Goethe, Martin; Gleixner, Jan; Fita, Ignacio; Rubi, J Miguel

2018-03-13

A knowledge-based method for configurational entropy prediction of proteins is presented; this methodology is extremely fast, compared to previous approaches, because it does not involve any type of configurational sampling. Instead, the configurational entropy of a query fold is estimated by evaluating an artificial neural network, which was trained on molecular-dynamics simulations of ∼1000 proteins. The predicted entropy can be incorporated into a large class of protein software based on cost-function minimization/evaluation, in which configurational entropy is currently neglected for performance reasons. Software of this type is used for all major protein tasks such as structure predictions, proteins design, NMR and X-ray refinement, docking, and mutation effect predictions. Integrating the predicted entropy can yield a significant accuracy increase as we show exemplarily for native-state identification with the prominent protein software FoldX. The method has been termed Popcoen for Prediction of Protein Configurational Entropy. An implementation is freely available at http://fmc.ub.edu/popcoen/ .

Interaction Effects Between Selected Cognitive Abilities and Instructional Treatment in Algebra: An ATI Study.

ERIC Educational Resources Information Center

Webb, Leland F.

The purpose of this study was to confirm or deny Carry's findings in an earlier Aptitude Treatment Interaction (ATI) study by implementing his suggestions to: (1) revise instructional treatments, (2) improve the criterion measures, (3) use four predictor tests, (4) add time to criterion measure, and (5) use a theoretical model to identify relevant…

CD-ROM Hardware Configurations: Selection and Design.

ERIC Educational Resources Information Center

Jaffe, Lee David; Watkins, Steven G.

1992-01-01

Presents selection and design considerations to help libraries make informed decisions about hardware configurations of CD-ROM systems. Highlights include CD-ROM configurations, including single drive workstations, daisychains, and jukeboxes; network configurations, including remote access; microcomputer features; CD-ROM drive selection; and…

Viscous-inviscid interaction method including wake effects for three-dimensional wing-body configurations

NASA Technical Reports Server (NTRS)

Streett, C. L.

1981-01-01

A viscous-inviscid interaction method has been developed by using a three-dimensional integral boundary-layer method which produces results in good agreement with a finite-difference method in a fraction of the computer time. The integral method is stable and robust and incorporates a model for computation in a small region of streamwise separation. A locally two-dimensional wake model, accounting for thickness and curvature effects, is also included in the interaction procedure. Computation time spent in converging an interacted result is, many times, only slightly greater than that required to converge an inviscid calculation. Results are shown from the interaction method, run at experimental angle of attack, Reynolds number, and Mach number, on a wing-body test case for which viscous effects are large. Agreement with experiment is good; in particular, the present wake model improves prediction of the spanwise lift distribution and lower surface cove pressure.

Subsonic investigations of vortex interaction control for enhanced high-alpha aerodynamics of a chine forebody/Delta wing configuration

NASA Technical Reports Server (NTRS)

Rao, Dhanvada M.; Bhat, M. K.

1992-01-01

A proposed concept to alleviate high alpha asymmetry and lateral/directional instability by decoupling of forebody and wing vortices was studied on a generic chine forebody/ 60 deg. delta configuration in the NASA Langley 7 by 10 foot High Speed Tunnel. The decoupling technique involved inboard leading edge flaps of varying span and deflection angle. Six component force/moment characteristics, surface pressure distributions and vapor-screen flow visualizations were acquired, on the basic wing-body configuration and with both single and twin vertical tails at M sub infinity = 0.1 and 0.4, and in the range alpha = 0 to 50 deg and beta = -10 to +10 degs. Results are presented which highlight the potential of vortex decoupling via leading edge flaps for enhanced high alpha lateral/directional characteristics.

High-Fidelity Multidisciplinary Design Optimization of Aircraft Configurations

NASA Technical Reports Server (NTRS)

Martins, Joaquim R. R. A.; Kenway, Gaetan K. W.; Burdette, David; Jonsson, Eirikur; Kennedy, Graeme J.

2017-01-01

To evaluate new airframe technologies we need design tools based on high-fidelity models that consider multidisciplinary interactions early in the design process. The overarching goal of this NRA is to develop tools that enable high-fidelity multidisciplinary design optimization of aircraft configurations, and to apply these tools to the design of high aspect ratio flexible wings. We develop a geometry engine that is capable of quickly generating conventional and unconventional aircraft configurations including the internal structure. This geometry engine features adjoint derivative computation for efficient gradient-based optimization. We also added overset capability to a computational fluid dynamics solver, complete with an adjoint implementation and semiautomatic mesh generation. We also developed an approach to constraining buffet and started the development of an approach for constraining utter. On the applications side, we developed a new common high-fidelity model for aeroelastic studies of high aspect ratio wings. We performed optimal design trade-o s between fuel burn and aircraft weight for metal, conventional composite, and carbon nanotube composite wings. We also assessed a continuous morphing trailing edge technology applied to high aspect ratio wings. This research resulted in the publication of 26 manuscripts so far, and the developed methodologies were used in two other NRAs. 1

Configurational Isomerism in Polyoxovanadates.

PubMed

Mahnke, Lisa K; Kondinski, Aleksandar; Warzok, Ulrike; Näther, Christian; van Leusen, Jan; Schalley, Christoph A; Monakhov, Kirill Yu; Kögerler, Paul; Bensch, Wolfgang

2018-03-05

A water-soluble derivative of the polyoxovanadate {V 15 E 6 O 42 } (E=semimetal) archetype enables the study of cluster shell rearrangements driven by supramolecular interactions. A reaction unique to E=Sb, induced exclusively by ligand metathesis in peripheral [Ni(ethylenediamine) 3 ] 2+ counterions, results in the formation of the metastable α 1 * configurational isomer of the {V 14 Sb 8 O 42 } cluster type. Contrary to all other polyoxovanadate shell architectures, this isomer comprises an inward-oriented vanadyl group and is ca. 50 and 12 kJ mol -1 higher in energy than the previously isolated α and β isomers, respectively. We discuss this unexpected reaction in light of supramolecular Sb-O⋅⋅⋅V and Sb-O⋅⋅⋅Sb contacts manifested in {V 14 Sb 8 O 42 } 2 dimers detected in the solid state. ESI MS experiments confirm the stability of these dimers also in solution and in the gas phase. DFT calculations indicate that other, as of yet elusive isomers of {V 14 Sb 8 }, might be accessible as well. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dynamic positioning configuration and its first-order optimization

NASA Astrophysics Data System (ADS)

Xue, Shuqiang; Yang, Yuanxi; Dang, Yamin; Chen, Wu

2014-02-01

Traditional geodetic network optimization deals with static and discrete control points. The modern space geodetic network is, on the other hand, composed of moving control points in space (satellites) and on the Earth (ground stations). The network configuration composed of these facilities is essentially dynamic and continuous. Moreover, besides the position parameter which needs to be estimated, other geophysical information or signals can also be extracted from the continuous observations. The dynamic (continuous) configuration of the space network determines whether a particular frequency of signals can be identified by this system. In this paper, we employ the functional analysis and graph theory to study the dynamic configuration of space geodetic networks, and mainly focus on the optimal estimation of the position and clock-offset parameters. The principle of the D-optimization is introduced in the Hilbert space after the concept of the traditional discrete configuration is generalized from the finite space to the infinite space. It shows that the D-optimization developed in the discrete optimization is still valid in the dynamic configuration optimization, and this is attributed to the natural generalization of least squares from the Euclidean space to the Hilbert space. Then, we introduce the principle of D-optimality invariance under the combination operation and rotation operation, and propose some D-optimal simplex dynamic configurations: (1) (Semi) circular configuration in 2-dimensional space; (2) the D-optimal cone configuration and D-optimal helical configuration which is close to the GPS constellation in 3-dimensional space. The initial design of GPS constellation can be approximately treated as a combination of 24 D-optimal helixes by properly adjusting the ascending node of different satellites to realize a so-called Walker constellation. In the case of estimating the receiver clock-offset parameter, we show that the circular configuration, the

Study of odd parity configurations in neutral tungsten

NASA Astrophysics Data System (ADS)

Husain, Abid; Jabeen, S.; Wajid, Abdul

2018-05-01

The ground configuration of neutral tungsten is 5d46s2. The first excited configurations in the odd parity system are 5d36s2 (6p+7p+5f+6f)+5d46s6p. Further excitation leads to large number of configurations. However the configuration 5d56p belonging to the odd parity was obtained by doubly exciting the 5d46s6p configuration. Relativistic Hartree-Fock (HFR) and least squares fitted (LSF) parametric calculations were carried out to interpret the observed spectrum recorded on a 1.5-m Wadsworth spectrograph at our laboratory in the wavelength region 2300Å to 4500Å. We confirmed the earlier reported ground configuration 5d46s2 and excited configuration 5d46s6p. Almost fifty new transitions establishing 22 energy levels belonging to the configuration 5d36s26p have been identified.

On the nonlinear aerodynamic and stability characteristics of a generic chine-forebody slender-wing fighter configuration

NASA Technical Reports Server (NTRS)

Erickson, Gary E.; Brandon, Jay M.

1987-01-01

An exploratory investigation was conducted of the nonlinear aerodynamic and stability characteristics of a tailless generic fighter configuration featuring a chine-shaped forebody coupled to a slender cropped delta wing in the NASA Langley Research Center's 12-Foot Low-Speed Wind Tunnel. Forebody and wing vortex flow mechanisms were identified through off-body flow visualizations to explain the trends in the longitudinal and lateral-directional characteristics at extreme attitudes (angles of attack and sideslip). The interactions of the vortical motions with centerline and wing-mounted vertical tail surfaces were studied and the flow phenomena were correlated with the configuration forces and moments. Single degree of freedom, free-to-roll tests were used to study the wing rock susceptibility of the generic fighter model. Modifications to the nose region of the chine forebody were examined and fluid mechanisms were established to account for their ineffectiveness in modulating the highly interactive forebody and wing vortex systems.

Sticking with the Pointy End? Molecular Configuration of Chloro Boron-Subphthalocyanine on Cu(111)

DOE PAGES

Ilyas, Nahid; Harivyasi, Shashank S.; Zahl, Percy; ...

2016-03-10

For combined low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT) study, we investigate self-assembly of the dipolar nonplanar organic semiconductor chloro boron-subphthalocyanine (ClB-SubPc) on Cu(111). We also observe multiple distinct adsorption configurations and demonstrate that these can only be understood by taking surface-catalyzed dechlorination into account. A detailed investigation of possible adsorption configurations and the comparison of experimental and computational STM images demonstrates that the configurations correspond to “Cl-up” molecules with the B–Cl moiety pointing toward the vacuum side of the interface, and dechlorinated molecules. In contrast to the standard interpretation of adsorption of nonplanar molecules in themore » phthalocyanine family, we find no evidence for “Cl-down” molecules where the B–Cl moiety would be pointing toward the Cu surface. We show computationally that such a configuration is unstable and thus is highly unlikely to occur for ClB-SubPc on Cu(111). Moreover, using these assignments, we discuss the different self-assembly motifs in the submonolayer coverage regime. The combination of DFT and STM is essential to gain a full atomistic understanding of the surface–molecule interactions, and our findings imply that phthalocyanines may undergo surface-catalyzed reactions hitherto not considered. Also, our results indicate that care has to be taken when analyzing possible adsorption configurations of polar members of the phthalocyanine family, especially when they are adsorbed on comparably reactive surfaces like Cu(111).« less

Configuration affects parallel stent grafting results.

PubMed

Tanious, Adam; Wooster, Mathew; Armstrong, Paul A; Zwiebel, Bruce; Grundy, Shane; Back, Martin R; Shames, Murray L

2018-05-01

A number of adjunctive "off-the-shelf" procedures have been described to treat complex aortic diseases. Our goal was to evaluate parallel stent graft configurations and to determine an optimal formula for these procedures. This is a retrospective review of all patients at a single medical center treated with parallel stent grafts from January 2010 to September 2015. Outcomes were evaluated on the basis of parallel graft orientation, type, and main body device. Primary end points included parallel stent graft compromise and overall endovascular aneurysm repair (EVAR) compromise. There were 78 patients treated with a total of 144 parallel stents for a variety of pathologic processes. There was a significant correlation between main body oversizing and snorkel compromise (P = .0195) and overall procedural complication (P = .0019) but not with endoleak rates. Patients were organized into the following oversizing groups for further analysis: 0% to 10%, 10% to 20%, and >20%. Those oversized into the 0% to 10% group had the highest rate of overall EVAR complication (73%; P = .0003). There were no significant correlations between any one particular configuration and overall procedural complication. There was also no significant correlation between total number of parallel stents employed and overall complication. Composite EVAR configuration had no significant correlation with individual snorkel compromise, endoleak, or overall EVAR or procedural complication. The configuration most prone to individual snorkel compromise and overall EVAR complication was a four-stent configuration with two stents in an antegrade position and two stents in a retrograde position (60% complication rate). The configuration most prone to endoleak was one or two stents in retrograde position (33% endoleak rate), followed by three stents in an all-antegrade position (25%). There was a significant correlation between individual stent configuration and stent compromise (P = .0385), with 31

Electronic problem-solving treatment: description and pilot study of an interactive media treatment for depression.

PubMed

Cartreine, James Albert; Locke, Steven E; Buckey, Jay C; Sandoval, Luis; Hegel, Mark T

2012-09-25

Computer-automated depression interventions rely heavily on users reading text to receive the intervention. However, text-delivered interventions place a burden on persons with depression and convey only verbal content. The primary aim of this project was to develop a computer-automated treatment for depression that is delivered via interactive media technology. By using branching video and audio, the program simulates the experience of being in therapy with a master clinician who provides six sessions of problem-solving therapy. A secondary objective was to conduct a pilot study of the program's usability, acceptability, and credibility, and to obtain an initial estimate of its efficacy. The program was produced in a professional multimedia production facility and incorporates video, audio, graphics, animation, and text. Failure analyses of patient data are conducted across sessions and across problems to identify ways to help the user improve his or her problem solving. A pilot study was conducted with persons who had minor depression. An experimental group (n = 7) used the program while a waitlist control group (n = 7) was provided with no treatment for 6 weeks. All of the experimental group participants completed the trial, whereas 1 from the control was lost to follow-up. Experimental group participants rated the program high on usability, acceptability, and credibility. The study was not powered to detect clinical improvement, although these pilot data are encouraging. Although the study was not powered to detect treatment effects, participants did find the program highly usable, acceptable, and credible. This suggests that the highly interactive and immersive nature of the program is beneficial. Further clinical trials are warranted. ClinicalTrials.gov NCT00906581; http://clinicaltrials.gov/ct2/show/NCT00906581 (Archived by WebCite at http://www.webcitation.org/6A5Ni5HUp).

Configuration Aerodynamics: Past - Present - Future

NASA Technical Reports Server (NTRS)

Wood, Richard M.; Agrawal, Shreekant; Bencze, Daniel P.; Kulfan, Robert M.; Wilson, Douglas L.

1999-01-01

The Configuration Aerodynamics (CA) element of the High Speed Research (HSR) program is managed by a joint NASA and Industry team, referred to as the Technology Integration Development (ITD) team. This team is responsible for the development of a broad range of technologies for improved aerodynamic performance and stability and control characteristics at subsonic to supersonic flight conditions. These objectives are pursued through the aggressive use of advanced experimental test techniques and state of the art computational methods. As the HSR program matures and transitions into the next phase the objectives of the Configuration Aerodynamics ITD are being refined to address the drag reduction needs and stability and control requirements of High Speed Civil Transport (HSCT) aircraft. In addition, the experimental and computational tools are being refined and improved to meet these challenges. The presentation will review the work performed within the Configuration Aerodynamics element in 1994 and 1995 and then discuss the plans for the 1996-1998 time period. The final portion of the presentation will review several observations of the HSR program and the design activity within Configuration Aerodynamics.

Recent advances in plasma devices based on plasma lens configuration for manipulating high-current heavy ion beams.

PubMed

Dobrovolskiy, A; Dunets, S; Evsyukov, A; Goncharov, A; Gushenets, V; Litovko, I; Oks, E

2010-02-01

We describe new results of development of novel generation cylindrical plasma devices based on the electrostatic plasma lens configuration and concept of electrons magnetic insulation. The crossed electric and magnetic fields plasma lens configuration provides us with the attractive and suitable method for establishing a stable plasma discharge at low pressure. Using plasma lens configuration in this way some cost-effective plasma devices were developed for ion treatment and deposition of exotic coatings and the effective lens was first proposed for manipulating high-current beams of negatively charged particles. Here we describe operation and features of these plasma devices, and results of theoretical consideration of mechanisms determining their optimal operation conditions.

Spin configurations on a decorated square lattice

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

Mert, Gülistan; Mert, H. Şevki

Spin configurations on a decorated square lattice are investigated using Bertaut’s microscopic method. We have obtained collinear and non-collinear (canted) modes for the given wave vectors in the ground state. We have found ferromagnetic and antiferromagnetic commensurate spin configurations. We have found canted incommensurate spin configurations.

Observation-Driven Configuration of Complex Software Systems

NASA Astrophysics Data System (ADS)

Sage, Aled

2010-06-01

The ever-increasing complexity of software systems makes them hard to comprehend, predict and tune due to emergent properties and non-deterministic behaviour. Complexity arises from the size of software systems and the wide variety of possible operating environments: the increasing choice of platforms and communication policies leads to ever more complex performance characteristics. In addition, software systems exhibit different behaviour under different workloads. Many software systems are designed to be configurable so that policies can be chosen to meet the needs of various stakeholders. For complex software systems it can be difficult to accurately predict the effects of a change and to know which configuration is most appropriate. This thesis demonstrates that it is useful to run automated experiments that measure a selection of system configurations. Experiments can find configurations that meet the stakeholders' needs, find interesting behavioural characteristics, and help produce predictive models of the system's behaviour. The design and use of ACT (Automated Configuration Tool) for running such experiments is described, in combination a number of search strategies for deciding on the configurations to measure. Design Of Experiments (DOE) is discussed, with emphasis on Taguchi Methods. These statistical methods have been used extensively in manufacturing, but have not previously been used for configuring software systems. The novel contribution here is an industrial case study, applying the combination of ACT and Taguchi Methods to DC-Directory, a product from Data Connection Ltd (DCL). The case study investigated the applicability of Taguchi Methods for configuring complex software systems. Taguchi Methods were found to be useful for modelling and configuring DC- Directory, making them a valuable addition to the techniques available to system administrators and developers.

Configuration of Appalachian logging roads

Treesearch

John E. Baumgras; John E. Baumgras

1971-01-01

The configuration - the curvature and grade - of logging roads in southern Appalachia is seldom severe, according to a recent Forest Service study. To improve the efficiency of logging roads, we must first define the characteristics of these roads; and in this report we provide a quantitative description of the configuration of over 200 miles of logging roads.

Binding Site Configurations Probe the Structure and Dynamics of the Zinc Finger of NEMO (NF-κB Essential Modulator).

PubMed

Godwin, Ryan C; Melvin, Ryan L; Gmeiner, William H; Salsbury, Freddie R

2017-01-31

Zinc-finger proteins are regulators of critical signaling pathways for various cellular functions, including apoptosis and oncogenesis. Here, we investigate how binding site protonation states and zinc coordination influence protein structure, dynamics, and ultimately function, as these pivotal regulatory proteins are increasingly important for protein engineering and therapeutic discovery. To better understand the thermodynamics and dynamics of the zinc finger of NEMO (NF-κB essential modulator), as well as the role of zinc, we present results of 20 μs molecular dynamics trajectories, 5 μs for each of four active site configurations. Consistent with experimental evidence, the zinc ion is essential for mechanical stabilization of the functional, folded conformation. Hydrogen bond motifs are unique for deprotonated configurations yet overlap in protonated cases. Correlated motions and principal component analysis corroborate the similarity of the protonated configurations and highlight unique relationships of the zinc-bound configuration. We hypothesize a potential mechanism for zinc binding from results of the thiol configurations. The deprotonated, zinc-bound configuration alone predominantly maintains its tertiary structure throughout all 5 μs and alludes rare conformations potentially important for (im)proper zinc-finger-related protein-protein or protein-DNA interactions.

A multidimensional framework for assessing patient room configurations.

PubMed

Pati, Debajyoti; Harvey, Thomas E; Reyers, Evelyn; Evans, Jennie; Waggener, Laurie; Serrano, Marjorie; Saucier, Rachel; Nagle, Tina

2009-01-01

A framework for multidimensional assessment of patient room configurations is presented. Twenty-three issues are considered and categorized under six domains of assessment: (1) patient safety, (2) staff efficiency, (3) circulation, (4) infection control, (5) patient considerations, and (6) family amenities. Use of the framework to rank issues by importance and assess six alternative patient room configurations by a diverse group of experts in a symposium is described. One of the key questions posed during inpatient room design is the location of the bathroom. What issues are affected by the variations in room configuration that arise from bathroom location? A complete articulation of the issues that potentially are affected by room configuration is not available in the literature. The list of issues was developed by the authors in preparation for a symposium. The symposium was organized in May 2007 and attended by 14 experts from four institutions. Six alternative room configurations were used. Variations in the configurations included: (1) three same-handed and three mirror-image rooms; (2) three outboard, two inboard, and one nested bathroom; and (3) three rooms with footwall bathrooms and three with headwall bathrooms. In a four-step process, the attendees ranked the issues, discussed them in detail, rated each room configuration against each issue on a seven-point suitability scale, and conducted an overall assessment of the six configurations. Based on the ratings and rankings provided by the symposium participants, outboard bathroom locations were found to be most suitable, followed by nested and inboard configurations. Furthermore, configurations with patient bathrooms located on the footwall were rated as more suitable than headwall locations. The authors recommend, however, that the framework be used to determine a suitable room configuration in a specific context, rather than to identify configurations that will perform well universally.

Therapist-child interaction in the middle minutes of sensory integration treatment.

PubMed

Dunkerley, E; Tickle-Degnen, L; Coster, W J

1997-01-01

The purpose of this study was to describe the management of challenge during therapist-child interaction in sensory integration treatment. This descriptive and relational study of the middle minutes of treatment sessions partially replicated an earlier study of the beginning minutes. One-minute videotape clips taken from the middle minutes of 38 treatment sessions were shown to therapist judges who rated qualities of therapist and child behavior. Two patterns emerged from the correlations of ratings: work and playfulness. Work for the child involved trying hard, cooperating and seeking assistance, whereas work for the therapist involved assisting and guiding the child. Play for the child included enjoying the activity, being successful and confident, and trying hard. For the therapist, play involved being creative and behaving playfully. Patterns of work and play were different across different levels of challenge to the child.

An experimental study of several wind tunnel wall configurations using two V/STOL model configurations. [low speed wind tunnels

NASA Technical Reports Server (NTRS)

Binion, T. W., Jr.

1975-01-01

Experiments were conducted in the low speed wind tunnel using two V/STOL models, a jet-flap and a jet-in-fuselage configuration, to search for a wind tunnel wall configuration to minimize wall interference on V/STOL models. Data were also obtained on the jet-flap model with a uniform slotted wall configuration to provide comparisons between theoretical and experimental wall interference. A test section configuration was found which provided some data in reasonable agreement with interference-free results over a wide range of momentum coefficients.

Exploring longitudinal course and treatment-baseline severity interactions in secondary outcomes of smoking cessation treatment in individuals with attention-deficit hyperactivity disorder.

PubMed

Luo, Sean X; Wall, Melanie; Covey, Lirio; Hu, Mei-Chen; Scodes, Jennifer M; Levin, Frances R; Nunes, Edward V; Winhusen, Theresa

2018-01-25

A double blind, placebo-controlled randomized trial (NCT00253747) evaluating osmotic-release oral system methylphenidate (OROS-MPH) for smoking-cessation revealed a significant interaction effect in which participants with higher baseline ADHD severity had better abstinence outcomes with OROS-MPH while participants with lower baseline ADHD severity had worse outcomes. This current report examines secondary outcomes that might bear on the mechanism for this differential treatment effect. Longitudinal analyses were conducted to evaluate the effect of OROS-MPH on three secondary outcomes (ADHD symptom severity, nicotine craving, and withdrawal) in the total sample (N = 255, 56% Male), and in the high (N = 134) and low (N = 121) baseline ADHD severity groups. OROS-MPH significantly improved ADHD symptoms and nicotine withdrawal symptoms in the total sample, and exploratory analyses showed that in both higher and lower baseline severity groups, OROS-MPH statistically significantly improved these two outcomes. No effect on craving overall was detected, though exploratory analyses showed statistically significantly decreased craving in the high ADHD severity participants on OROS-MPH. No treatment by ADHD baseline severity interaction was detected for the outcomes. Methylphenidate improved secondary outcomes during smoking cessation independent of baseline ADHD severity, with no evident treatment-baseline severity interaction. Our results suggest divergent responses to smoking cessation treatment in the higher and lower severity groups cannot be explained by concordant divergence in craving, withdrawal and ADHD symptom severity, and alternative hypotheses may need to be identified.

Influence of the geometry on magnetic interactions in a retina fixator based on a magnetoactive elastomer seal

NASA Astrophysics Data System (ADS)

Nadzharyan, T. A.; Makarova, L. A.; Kazimirova, E. G.; Perov, N. S.; Kramarenko, E. Yu

2018-03-01

We study the effects the geometric configuration has on magnetic interactions between a magnetoactive elastomer (MAE) sample and various systems of permanent magnets for problems with both flat and curved geometry. MAEs consist of a silicone polymer matrix and iron filler microparticles embedded in it. Permanent magnets are cylindrical neodymium magnets arranged in a line on a flat or curved solid surfaces. We use computer simulations, namely the finite element method, in order to study the interaction force and magnetic pressure in a system with an MAE sample and permanent magnets. The model is based on classical Maxwell magnetostatics and two factors taking into account field dependence of MAE’s magnetic properties and inhomogeneities caused by local demagnetization. We calculate magnetic pressure dependences on various geometric parameters of the system, namely, the diameter and the height of permanent magnets, the distance between the magnets and dimensions of MAE samples. This research aims to create a set of guidelines for choosing the geometric configuration of a retina fixator based on MAE seals to be used in eye surgery for retinal detachment treatment.

Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

NASA Astrophysics Data System (ADS)

Kähler, Sven; Olsen, Jeppe

2017-11-01

A computational method is presented for systems that require high-level treatments of static and dynamic electron correlation but cannot be treated using conventional complete active space self-consistent field-based methods due to the required size of the active space. Our method introduces an efficient algorithm for perturbative dynamic correlation corrections for compact non-orthogonal MCSCF calculations. In the algorithm, biorthonormal expansions of orbitals and CI-wave functions are used to reduce the scaling of the performance determining step from quadratic to linear in the number of configurations. We describe a hierarchy of configuration spaces that can be chosen for the active space. Potential curves for the nitrogen molecule and the chromium dimer are compared for different configuration spaces. Already the most compact spaces yield qualitatively correct potentials that with increasing size of configuration spaces systematically approach complete active space results.

Configuration-constrained cranking Hartree-Fock pairing calculations for sidebands of nuclei

NASA Astrophysics Data System (ADS)

Liang, W. Y.; Jiao, C. F.; Wu, Q.; Fu, X. M.; Xu, F. R.

2015-12-01

Background: Nuclear collective rotations have been successfully described by the cranking Hartree-Fock-Bogoliubov (HFB) model. However, for rotational sidebands which are built on intrinsic excited configurations, it may not be easy to find converged cranking HFB solutions. The nonconservation of the particle number in the BCS pairing is another shortcoming. To improve the pairing treatment, a particle-number-conserving (PNC) pairing method was suggested. But the existing PNC calculations were performed within a phenomenological one-body potential (e.g., Nilsson or Woods-Saxon) in which one has to deal the double-counting problem. Purpose: The present work aims at an improved description of nuclear rotations, particularly for the rotations of excited configurations, i.e., sidebands. Methods: We developed a configuration-constrained cranking Skyrme Hartree-Fock (SHF) calculation with the pairing correlation treated by the PNC method. The PNC pairing takes the philosophy of the shell model which diagonalizes the Hamiltonian in a truncated model space. The cranked deformed SHF basis provides a small but efficient model space for the PNC diagonalization. Results: We have applied the present method to the calculations of collective rotations of hafnium isotopes for both ground-state bands and sidebands, reproducing well experimental observations. The first up-bendings observed in the yrast bands of the hafnium isotopes are reproduced, and the second up-bendings are predicted. Calculations for rotational bands built on broken-pair excited configurations agree well with experimental data. The band-mixing between two Kπ=6+ bands observed in 176Hf and the K purity of the 178Hf rotational state built on the famous 31 yr Kπ=16+ isomer are discussed. Conclusions: The developed configuration-constrained cranking calculation has been proved to be a powerful tool to describe both the yrast bands and sidebands of deformed nuclei. The analyses of rotational moments of inertia

PDSS configuration control plan and procedures

NASA Technical Reports Server (NTRS)

1983-01-01

The payload development support system (PDSS) configuration control plan and procedures are presented. These plans and procedures establish the process for maintaining configuration control of the PDSS system, especially the Spacelab experiment interface device's (SEID) RAU, HRM, and PDI interface simulations and the PDSS ECOS DEP Services simulation. The plans and procedures as specified are designed to provide a simplified but complete configuration control process. The intent is to require a minimum amount of paperwork but provide total traceability of PDSS during experiment test activities.

Effects of surface compositional and structural heterogeneity on nanoparticle-protein interactions: different protein configurations.

PubMed

Huang, Rixiang; Carney, Randy P; Ikuma, Kaoru; Stellacci, Francesco; Lau, Boris L T

2014-06-24

As nanoparticles (NPs) enter into biological systems, they are immediately exposed to a variety and concentration of proteins. The physicochemical interactions between proteins and NPs are influenced by the surface properties of the NPs. To identify the effects of NP surface heterogeneity, the interactions between bovine serum albumin (BSA) and gold NPs (AuNPs) with similar chemical composition but different surface structures were investigated. Different interaction modes and BSA conformations were studied by dynamic light scattering, circular dichroism spectroscopy, fluorescence quenching and isothermal titration calorimetry (ITC). Depending on the surface structure of AuNPs, BSA seems to adopt either a "side-on" or an "end-on" conformation on AuNPs. ITC demonstrated that the adsorption of BSA onto AuNPs with randomly distributed polar and nonpolar groups was primarily driven by electrostatic interaction, and all BSA were adsorbed in the same process. The adsorption of BSA onto AuNPs covered with alternating domains of polar and nonpolar groups was a combination of different interactions. Overall, the results of this study point to the potential for utilizing nanoscale manipulation of NP surfaces to control the resulting NP-protein interactions.

The characteristics of the ground vortex and its effect on the aerodynamics of the STOL configuration

NASA Technical Reports Server (NTRS)

Stewart, Vearle R.

1988-01-01

The interaction of the free stream velocity on the wall jet formed by the impingement of deflected engine thrust results in a rolled up vortex which exerts sizable forces on a short takeoff (STOL) airplane configuration. Some data suggest that the boundary layer under the free stream ahead of the configuration may be important in determining the extent of the travel of the wall jet into the oncoming stream. Here, early studies of the ground vortex are examined, and those results are compared to some later data obtained with moving a model over a fixed ground board. The effect of the ground vortex on the aerodynamic characteristics are discussed.

Absolute configuration and crystal packing chirality for three conglomerate-forming ortho-halogen substituted phenyl glycerol ethers

NASA Astrophysics Data System (ADS)

Bredikhin, Alexander A.; Gubaidullin, Aidar T.; Bredikhina, Zemfira A.

2010-06-01

Three conglomerate-forming ortho-Hal (Hal = Cl, Br, I) substituted phenyl glycerol ethers 1- 3 were investigated by single-crystal X-ray analysis, and the absolute configuration for all substances was established. The molecular structures and crystal packing details for halogen derivatives were compared with the same characteristics for ortho-OCH 3 and ortho-CH 3 analogues. Two different types of crystal packing were evaluated for these very much alike compounds. The interplay of the supramolecular crystal organization chirality sense and the single molecule absolute configuration was demonstrated. Some stabilizing and destabilizing interactions involving the ortho-substituents were revealed. The resolution of rac-2 by entrainment procedure was successfully realized.

Stretched proton-neutron configurations in fp-shell nuclei (II). Systematics

NASA Astrophysics Data System (ADS)

von Neumann-Cosel, P.; Fister, U.; Jahn, R.; Schenk, P.; Trelle, T. K.; Wenzel, D.; Wienands, U.

1994-03-01

The systematics of the binding energies of stretched proton-neutron configurations ( f{7}/{2}, g{9}/{2}) 8 -, ( p{3}/{2}, g{9}/{2}) 6 -, ( g{9}/{2}, p{3}/{2}) 6- and ( g{9}/{2}) 29 + are studied over a wide range of f p-shell nuclei. The effective proton-neutron interaction energies deduced from the data are nearly constant for ( p{3}/{2}, g{9}/{2}) 6 -and ( g{9}/{2}) 29 + states while the ( f{7}/{2}, g{9}/{2}) 8 - configuration reveals an additional repulsive term proportional to the partial filling of the f{7}/{2} orbit in the target ground state. Two-body matrix elements are extracted. A crude shell model, which predicts that the excitation energy of a stretched state is equal to the sum of the single-particle energies, works well for the 6 - and 9 + states, but fails for the 8 - levels due to neglect of the additional interactions described above. The physics underlying the empirically introduced basic assumptions of the crude shell model is discussed. The binding energies are found to be linearly dependent on the mass number A and the isospin Tz component and are well described by the weak-coupling model of Bansal and French. The derived parameters agree with averaged values of a similar analysis for the single-particle states in the corresponding odd-even neighbours. The data indicate a significant change of the particle-hole energies with closure of the proton f{7}/{2} shell.

Excitation energies of particle-hole states in {sup 208}Pb and the surface delta interaction

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

Heusler, A., E-mail: A.Heusler@mpi-hd.mpg.de; Jolos, R. V., E-mail: Jolos@theor.jinr.ru; Brentano, P. von, E-mail: Brentano@ikp.uni-koeln.de

2013-07-15

The schematic shell model without residual interaction (SSM) assumes the same excitation energy for all spins in each particle-hole configuration multiplet. In {sup 208}Pb, more than forty states are known to contain almost the full strength of a single particle-hole configuration. The experimental excitation energy for a state with a certain spin differs from the energy predicted by the SSM by -0.2 to +0.6 MeV. The multiplet splitting is calculated with the surface delta interaction; it corresponds to the diagonal matrix element of the residual interaction in the SSM. For states containing more than 90% strength of a certain configurationmore » and for the centroid of several completely observed configurations, the calculated multiplet splitting often approximates the experimental excitation energy within 30 keV. The strong mixing within some pairs of states containing the full strengths of two configurations is explained.« less

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins.

PubMed

Li Manni, Giovanni; Smart, Simon D; Alavi, Ali

2016-03-08

A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has been developed and implemented in the Molcas software package. A two-step procedure is used, in which the CAS configuration interaction secular equations are solved stochastically with the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) approach, while orbital rotations are performed using an approximated form of the Super-CI method. This new method does not suffer from the strong combinatorial limitations of standard MCSCF implementations using direct schemes and can handle active spaces well in excess of those accessible to traditional CASSCF approaches. The density matrix formulation of the Super-CI method makes this step independent of the size of the CI expansion, depending exclusively on one- and two-body density matrices with indices restricted to the relatively small number of active orbitals. No sigma vectors need to be stored in memory for the FCIQMC eigensolver--a substantial gain in comparison to implementations using the Davidson method, which require three or more vectors of the size of the CI expansion. Further, no orbital Hessian is computed, circumventing limitations on basis set expansions. Like the parent FCIQMC method, the present technique is scalable on massively parallel architectures. We present in this report the method and its application to the free-base porphyrin, Mg(II) porphyrin, and Fe(II) porphyrin. In the present study, active spaces up to 32 electrons and 29 orbitals in orbital expansions containing up to 916 contracted functions are treated with modest computational resources. Results are quite promising even without accounting for the correlation outside the active space. The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size.

Direct-detection EPID dosimetry: investigation of a potential clinical configuration for IMRT verification.

PubMed

Vial, Philip; Gustafsson, Helen; Oliver, Lyn; Baldock, Clive; Greer, Peter B

2009-12-07

The routine use of electronic portal imaging devices (EPIDs) as dosimeters for radiotherapy quality assurance is complicated by the non-water equivalence of the EPID's dose response. A commercial EPID modified to a direct-detection configuration was previously demonstrated to provide water-equivalent dose response with d(max) solid water build-up and 10 cm solid water backscatter. Clinical implementation of the direct EPID (dEPID) requires a design that maintains the water-equivalent dose response, can be incorporated onto existing EPID support arms and maintains sufficient image quality for clinical imaging. This study investigated the dEPID dose response with different configurations of build-up and backscatter using varying thickness of solid water and copper. Field size output factors and beam profiles measured with the dEPID were compared with ionization chamber measurements of dose in water for both 6 MV and 18 MV. The dEPID configured with d(max) solid water build-up and no backscatter (except for the support arm) was within 1.5% of dose in water data for both energies. The dEPID was maintained in this configuration for clinical dosimetry and image quality studies. Close agreement between the dEPID and treatment planning system was obtained for an IMRT field with 98.4% of pixels within the field meeting a gamma criterion of 3% and 3 mm. The reduced sensitivity of the dEPID resulted in a poorer image quality based on quantitative (contrast-to-noise ratio) and qualitative (anthropomorphic phantom) studies. However, clinically useful images were obtained with the dEPID using typical treatment field doses. The dEPID is a water-equivalent dosimeter that can be implemented with minimal modifications to the standard commercial EPID design. The proposed dEPID design greatly simplifies the verification of IMRT dose delivery.

Tank waste remediation system configuration management implementation plan

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

Vann, J.M.

1998-03-31

The Tank Waste Remediation System (TWRS) Configuration Management Implementation Plan describes the actions that will be taken by Project Hanford Management Contract Team to implement the TWRS Configuration Management program defined in HNF 1900, TWRS Configuration Management Plan. Over the next 25 years, the TWRS Project will transition from a safe storage mission to an aggressive retrieval, storage, and disposal mission in which substantial Engineering, Construction, and Operations activities must be performed. This mission, as defined, will require a consolidated configuration management approach to engineering, design, construction, as-building, and operating in accordance with the technical baselines that emerge from themore » life cycles. This Configuration Management Implementation Plan addresses the actions that will be taken to strengthen the TWRS Configuration Management program.« less

International Space Station Configuration Analysis and Integration

NASA Technical Reports Server (NTRS)

Anchondo, Rebekah

2016-01-01

Ambitious engineering projects, such as NASA's International Space Station (ISS), require dependable modeling, analysis, visualization, and robotics to ensure that complex mission strategies are carried out cost effectively, sustainably, and safely. Learn how Booz Allen Hamilton's Modeling, Analysis, Visualization, and Robotics Integration Center (MAVRIC) team performs engineering analysis of the ISS Configuration based primarily on the use of 3D CAD models. To support mission planning and execution, the team tracks the configuration of ISS and maintains configuration requirements to ensure operational goals are met. The MAVRIC team performs multi-disciplinary integration and trade studies to ensure future configurations meet stakeholder needs.

A radioluminescent nuclear battery using volumetric configuration: 63Ni solution/ZnS:Cu,Al/InGaP.

PubMed

Russo, Johnny; Litz, Marc; Ray, William; Smith, Brenda; Moyers, Richard

2017-12-01

Energy dense power sources are critical to the development of compact, remote sensors for terrestrial and space applications. Nuclear batteries using β - -emitting radioisotopes possess energy densities 1000 times greater than chemical batteries. Their power generation is a function of β - flux saturation point relative to the planar (2D) configuration, β - range, and semiconductor converter. An approach to increase power density in a beta-photovoltaic (β-PV) nuclear battery is described. By using volumetric (3D) configuration, the radioisotope, nickel-63 ( 63 Ni) in a chloride solution was integrated in a phosphor film (ZnS:Cu,Al) where the β - energy is converted into optical energy. The optical energy was converted to electrical energy via an indium gallium phosphate (InGaP) photovoltaic (PV) cell, which was optimized for low light illumination and closely matched to radioluminescence (RL) spectrum. With 15mCi of 63 Ni activity, the 3D configuration energy values surpassed 2D configuration results. The highest total power conversion efficiency (η t ) of 3D configuration was 0.289% at 200µm compared 0.0638% for 2D configuration at 50µm. The highest electrical power and η t for the 3D configuration were 3.35 nW e /cm 2 at an activity of 30mCi and 0.289% at an activity of 15mCi, respectively. By using 3D configuration, the interaction space between the radioisotope source and scintillation material increased, allowing for significant electrical energy output, relative to the 2D configuration. These initial results represent a first step to increase nuclear battery power density from microwatts to milliwatts per 1000cm 3 with the implementation of higher energy β - sources. Published by Elsevier Ltd.

Treatment of encopresis and chronic constipation in young children: clinical results from interactive parent-child guidance.

PubMed

Reid, Helen; Bahar, Ron J

2006-03-01

To describe the source of and treatment for encopresis in a series of 40 children under age 9 years. Referral for psychological based treatment followed upon limited success of standard gastroenterologic intervention. The treatment provided is defined as interactive parent-child family guidance. This includes a variety of specific psychologically based recommendations offered to parents, and, when indicated, direct interventions with the symptomatic child. These are different from various forms of behavioral corrective reward-punishment interventions frequently recommended for young children with encopresis. The pediatric and the psychological literature offer few reports of successful treatment of young children with this syndrome. Also, there are few specific descriptions of psychologically based interventions. The results reported here are of the successful treatment of 38 of 40 cases referred specifically for psychologically based intervention following the prior limited success of standard gastroenterologic treatment. The interactive parent-child family guidance intervention described in this report, differentiated from typical behavior therapies, is a notably successful mode of psychologically based therapy for these children. It offers an important alternative to standard pediatric gastroenterological treatment for encopresis, as well as to reward-punishment oriented behavioral therapies.

Controlled implant/soft tissue interaction by nanoscale surface modifications of 3D porous titanium implants.

PubMed

Rieger, Elisabeth; Dupret-Bories, Agnès; Salou, Laetitia; Metz-Boutigue, Marie-Helene; Layrolle, Pierre; Debry, Christian; Lavalle, Philippe; Vrana, Nihal Engin

2015-06-07

Porous titanium implants are widely employed in the orthopaedics field to ensure good bone fixation. Recently, the use of porous titanium implants has also been investigated in artificial larynx development in a clinical setting. Such uses necessitate a better understanding of the interaction of soft tissues with porous titanium structures. Moreover, surface treatments of titanium have been generally evaluated in planar structures, while the porous titanium implants have complex 3 dimensional (3D) architectures. In this study, the determining factors for soft tissue integration of 3D porous titanium implants were investigated as a function of surface treatments via quantification of the interaction of serum proteins and cells with single titanium microbeads (300-500 μm in diameter). Samples were either acid etched or nanostructured by anodization. When the samples are used in 3D configuration (porous titanium discs of 2 mm thickness) in vivo (in subcutis of rats for 2 weeks), a better integration was observed for both anodized and acid etched samples compared to the non-treated implants. If the implants were also pre-treated with rat serum before implantation, the integration was further facilitated. In order to understand the underlying reasons for this effect, human fibroblast cell culture tests under several conditions (directly on beads, beads in suspension, beads encapsulated in gelatin hydrogels) were conducted to mimic the different interactions of cells with Ti implants in vivo. Physical characterization showed that surface treatments increased hydrophilicity, protein adsorption and roughness. Surface treatments also resulted in improved adsorption of serum albumin which in turn facilitated the adsorption of other proteins such as apolipoprotein as quantified by protein sequencing. The cellular response to the beads showed considerable difference with respect to the cell culture configuration. When the titanium microbeads were entrapped in cell

Gravitational collapse of dark energy field configurations and supermassive black hole formation

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

Jhalani, V.; Kharkwal, H.; Singh, A., E-mail: anupamsingh.iitk@gmail.com

Dark energy is the dominant component of the total energy density of our Universe. The primary interaction of dark energy with the rest of the Universe is gravitational. It is therefore important to understand the gravitational dynamics of dark energy. Since dark energy is a low-energy phenomenon from the perspective of particle physics and field theory, a fundamental approach based on fields in curved space should be sufficient to understand the current dynamics of dark energy. Here, we take a field theory approach to dark energy. We discuss the evolution equations for a generic dark energy field in curved space-timemore » and then discuss the gravitational collapse for dark energy field configurations. We describe the 3 + 1 BSSN formalism to study the gravitational collapse of fields for any general potential for the fields and apply this formalism to models of dark energy motivated by particle physics considerations. We solve the resulting equations for the time evolution of field configurations and the dynamics of space-time. Our results show that gravitational collapse of dark energy field configurations occurs and must be considered in any complete picture of our Universe. We also demonstrate the black hole formation as a result of the gravitational collapse of the dark energy field configurations. The black holes produced by the collapse of dark energy fields are in the supermassive black hole category with the masses of these black holes being comparable to the masses of black holes at the centers of galaxies.« less

The stress intensity factors for a periodic array of interacting coplanar penny-shaped cracks

PubMed Central

Lekesiz, Huseyin; Katsube, Noriko; Rokhlin, Stanislav I.; Seghi, Robert R.

2013-01-01

The effect of crack interactions on stress intensity factors is examined for a periodic array of coplanar penny-shaped cracks. Kachanov’s approximate method for crack interactions (Int. J. Solid. Struct. 1987; 23(1):23–43) is employed to analyze both hexagonal and square crack configurations. In approximating crack interactions, the solution converges when the total truncation number of the cracks is 109. As expected, due to high density packing crack interaction in the hexagonal configuration is stronger than that in the square configuration. Based on the numerical results, convenient fitting equations for quick evaluation of the mode I stress intensity factors are obtained as a function of crack density and angle around the crack edge for both crack configurations. Numerical results for the mode II and III stress intensity factors are presented in the form of contour lines for the case of Poisson’s ratio ν =0.3. Possible errors for these problems due to Kachanov’s approximate method are estimated. Good agreement is observed with the limited number of results available in the literature and obtained by different methods. PMID:27175035

Communication constraints, indexical countermeasures, and crew configuration effects in simulated space-dwelling groups

NASA Astrophysics Data System (ADS)

Hienz, Robert D.; Brady, Joseph V.; Hursh, Steven R.; Banner, Michele J.; Gasior, Eric D.; Spence, Kevin R.

2007-02-01

Previous research with groups of individually isolated crews communicating and problem-solving in a distributed interactive simulation environment has shown that the functional interchangeability of available communication channels can serve as an effective countermeasure to communication constraints. The present report extends these findings by investigating crew performance effects and psychosocial adaptation following: (1) the loss of all communication channels, and (2) changes in crew configuration. Three-person crews participated in a simulated planetary exploration mission that required identification, collection, and analysis of geologic samples. Results showed that crews developed and employed discrete navigation system operations that served as functionally effective communication signals (i.e., “indexical” or “deictic” cues) in generating appropriate crewmember responses and maintaining performance effectiveness in the absence of normal communication channels. Additionally, changes in crew configuration impacted both performance effectiveness and psychosocial adaptation.

Mother-infant interaction in mother and baby unit patients: before and after treatment.

PubMed

Kenny, Maeve; Conroy, Susan; Pariante, Carmine M; Seneviratne, Gertrude; Pawlby, Susan

2013-09-01

Maternal severe mental illness (SMI) disrupts mother-infant interaction in the immediate postpartum and is associated with less than optimal offspring development. In-patient mother and baby units (MBUs) provide the opportunity of supporting mothers with SMI in developing their relationships with their infants in order to minimise this disruption. One way is through an individualised video feedback intervention, delivered as part of a multidisciplinary inpatient treatment package. The present study prospectively measured changes in mother-infant interaction following video feedback intervention, during admission to an MBU (N = 49). Comparisons were made with mother-infant interactions of (1) a community-based ill group of mothers (N = 67) with a mental health diagnosis of similar severity, living at home and without the intervention and (2) a group of healthy mothers (N = 22). Maternal sensitivity and unresponsiveness, and infant cooperativeness and passiveness, were measured from a 3-min videotaped play session, using the CARE-Index. Following admission and the video feedback intervention, the MBU mothers (irrespective of diagnosis) and their infants showed improvements in their interactions. Moreover, on discharge the MBU dyads were significantly more sensitive, cooperative and responsive than the community ill group, and as attuned as the healthy group. While the design of the study does not allow us to conclude unequivocally that the video feedback intervention has effects on the outcome for the mothers and babies independent from the whole inpatient therapeutic package, the results do show that the dyadic interaction of mothers with SMI and their infants improves following the focussed treatment package in a specialised MBU. Copyright © 2013 Elsevier Ltd. All rights reserved.

Differential effects of acute amphetamine and phencyclidine treatment and withdrawal from repeated amphetamine or phencyclidine treatment on social interaction and social memory in rats.

PubMed

Li, Ming; He, Wei; Munro, Rebecca

2012-06-01

Although animal models based on amphetamine (AMPH) or phencyclidine (PCP) treatment have been used extensively to study the neurobiological and behavioral characteristics of schizophrenia, there are conflicting reports regarding their validity in modeling the negative symptoms and cognitive deficits of schizophrenia. The present study examined how acute AMPH or PCP treatment (Experiment 1) and withdrawal from repeated AMPH treatment (Experiment 2) or PCP treatment (Experiment 3) affects social behavior and social recognition memory in male Sprague-Dawley rats. Each subject was tested on two consecutive days. On the first day, the rats were tested four times (5 min/each) at 10-min intervals with the same partner rat (termed "AAAA" day). One day later, the rats were tested with the previous partner in the first three sessions and with a new partner rat in the final session (termed "AAAB" day). The results show that acute AMPH treatment (1.5 mg/kg, sc) significantly reduced the time spent on social interaction, but did not affect social recognition on the first day. Acute AMPH only disrupted social recognition on the second day of drug testing. In contrast, acute PCP treatment (2.0 mg/kg, sc) had no effect on time spent on social interaction, but did significantly disrupt social recognition on both days. Withdrawal from repeated AMPH (3.0 mg/kg/day for 7 days, ip) or PCP (5.0 mg/kg/twice daily for 7 days, ip) treatment did not affect social interaction or social recognition, indicating a lack of long-term detrimental effect of repeated AMPH or PCP treatment. These results suggest that acute AMPH treatment at a low dose (1.5 mg/kg) may be useful in modeling social withdrawal symptoms of schizophrenia, whereas acute PCP treatment at a similar dose range (2.0 mg/kg) may be useful in modeling the social cognitive deficit of schizophrenia. © 2012 The Institute of Psychology, Chinese Academy of Sciences and Blackwell Publishing Asia Pty Ltd.

Treatment of ADHD with amphetamine: short-term effects on family interaction.

PubMed

Gustafsson, Peik; Hansson, Kjell; Eidevall, Lena; Thernlund, Gunilla; Svedin, Carl Göran

2008-07-01

This research seeks to study the impact on family function after 3 months of treatment with amphetamine. A total of 43 children, 6 to 11 years of age, with ADHD were treated with amphetamine for 3 months. Family function was studied before and after treatment by parent self-rating and independent observer ratings of videotaped parent-child interactions. The families with a child with ADHD were found to be more dysfunctional than control families. Families with children with severe ADHD behavior showed evidence of more family dysfunction compared to families with children with less severe ADHD behavior. After 3 months of treatment with amphetamine, the children's behavior and the mother's well-being and some aspects of parent-reported and observer-rated family functioning improved. This study gives support to the notion that some aspects of family dysfunction may be related to the child's ADHD behavior.

Space shuttle: Aerodynamic characteristics of a composite booster/040A orbiter launch configuration with fin and booster body configuration effect contribution

NASA Technical Reports Server (NTRS)

Ainsworth, R. W.; Johnson, J. C.; Watts, L. L.

1972-01-01

An investigation was made of the fin configuration and booster body configuration effects on a composite booster/040A orbiter launch configuration. Aerodynamic performance and stability characteristics in pitch and yaw were obtained. Configurations tested included two stepped cylindrical bodies of different lengths with a conical nose, four fin shapes of various sizes and aspect ratios mounted in different positions around the base of the bodies, two base flare angles and three 040A orbiter configurations. The orbiter variations included a tailless configuration and two tail sizes. A tailless booster launch configuration with deflected petals (expanded flare sectors) was also tested. The model scale was 0.003366. Data were converted to coefficient form in near real time, punched on cards, and tabulated. The cards used in conjunction with a Benson-Lehner plotter were used to provide plotted data. At the end of the test, tabulated input forms were completed for the SADSAC computer program to aid in publishing the final test data report.

Treating refinery wastewaters in microbial fuel cells using separator electrode assembly or spaced electrode configurations.

PubMed

Zhang, Fang; Ahn, Yongtae; Logan, Bruce E

2014-01-01

The effectiveness of refinery wastewater (RW) treatment using air-cathode, microbial fuel cells (MFCs) was examined relative to previous tests based on completely anaerobic microbial electrolysis cells (MECs). MFCs were configured with separator electrode assembly (SEA) or spaced electrode (SPA) configurations to measure power production and relative impacts of oxygen crossover on organics removal. The SEA configuration produced a higher maximum power density (280±6 mW/m(2); 16.3±0.4 W/m(3)) than the SPA arrangement (255±2 mW/m(2)) due to lower internal resistance. Power production in both configurations was lower than that obtained with the domestic wastewater (positive control) due to less favorable (more positive) anode potentials, indicating poorer biodegradability of the RW. MFCs with RW achieved up to 84% total COD removal, 73% soluble COD removal and 92% HBOD removal. These removals were higher than those previously obtained in mini-MEC tests, as oxygen crossover from the cathode enhanced degradation in MFCs compared to MECs. Copyright © 2013 Elsevier Ltd. All rights reserved.

Intrafractional dose variation and beam configuration in carbon ion radiotherapy for esophageal cancer.

PubMed

Haefner, M F; Sterzing, F; Krug, D; Koerber, S A; Jaekel, O; Debus, J; Haertig, M M

2016-11-15

In carbon ion radiotherapy (CIR) for esophageal cancer, organ and target motion is a major challenge for treatment planning due to potential range deviations. This study intends to analyze the impact of intrafractional variations on dosimetric parameters and to identify favourable settings for robust treatment plans. We contoured esophageal boost volumes in different organ localizations for four patients and calculated CIR-plans with 13 different beam geometries on a free-breathing CT. Forward calculation of these plans was performed on 4D-CT datasets representing seven different phases of the breathing cycle. Plan quality was assessed for each patient and beam configuration. Target volume coverage was adequate for all settings in the baseline CIR-plans (V 95  > 98% for two-beam geometries, > 94% for one-beam geometries), but reduced on 4D-CT plans (V 95 range 50-95%). Sparing of the organs at risk (OAR) was adequate, but range deviations during the breathing cycle partly caused critical, maximum doses to spinal cord up to 3.5x higher than expected. There was at least one beam configuration for each patient with appropriate plan quality. Despite intrafractional motion, CIR for esophageal cancer is possible with robust treatment plans when an individually optimized beam setup is selected depending on tumor size and localization.

Absolute Configuration of Andrographolide and Its Proliferation of Osteoblast Cell Lines

NASA Astrophysics Data System (ADS)

Chantrapromma, S.; Boonnak, N.; Pitakpornpreecha, T.; Yordthong, T.; Chidan Kumar, C. S.; Fun, H. K.

2018-05-01

Andrographolide, C20H30O5, is a labdane diterpenoid which was isolated from the leave of Andrographis paniculata. Its crystal structure is determined by single crystal X-ray diffraction: monoclinic, sp. gr. P21, Z = 2. Absolute configuration is determined by the refinement of the Flack parameter to 0.21(19). In the crystal, molecules are linked by O-H···O hydrogen bonds and C-H···O interactions into two dimensional network parallel to the (001) plane. Its proliferation of osteoblast cell lines is reported.

Influence of Diffused Solar Radiation on the Solar Concentrating System of a Plant Shoot Configuration

NASA Astrophysics Data System (ADS)

Obara, Shin'ya

Investigation of a plant shoot configuration is used to obtain valuable information concerning the received light system. Additionally, analysis results concerning a plant shoot configuration interaction with direct solar radiation were taken from a past study. However, in order to consider a plant shoot as a received sunlight system, it is necessary to understand the received light characteristics of both direct solar radiation and diffused solar radiation. Under a clear sky, the ratio of direct solar radiation to diffused solar radiation is large. However, under a clouded sky, the amount of diffused solar radiation becomes larger. Therefore, in this paper, we investigate the received light characteristics of a plant shoot configuration under the influence of diffused solar radiation. As a result, we clarify the relationship between the amount of diffused solar radiation and the amount of received light as a function of the characteristics of the plant shoot configuration. In order to obtain diffused solar radiation, it is necessary to correspond to the radiation of the multi-directions. In the analysis, the characteristic of the difference in arrangement of the top leaf and the other leaf was obtained. Therefore, in analysis, leaves other than the top were distributed in the wide range.

Hydrogen Chemical Configuration and Thermal Stability in Tungsten Disulfide Nanoparticles Exposed to Hydrogen Plasma

PubMed Central

Laikhtman, Alex; Makrinich, Gennady; Sezen, Meltem; Yildizhan, Melike Mercan; Martinez, Jose I.; Dinescu, Doru; Prodana, Mariana; Enachescu, Marius; Alonso, Julio A.; Zak, Alla

2017-01-01

The chemical configuration and interaction mechanism of hydrogen adsorbed in inorganic nanoparticles of WS2 are investigated. Our recent approaches of using hydrogen activated by either microwave or radiofrequency plasma dramatically increased the efficiency of its adsorption on the nanoparticles surface. In the current work we make an emphasis on elucidation of the chemical configuration of the adsorbed hydrogen. This configuration is of primary importance as it affects its adsorption stability and possibility of release. To get insight on the chemical configuration, we combined the experimental analysis methods with theoretical modeling based on the density functional theory (DFT). Micro-Raman spectroscopy was used as a primary tool to elucidate chemical bonding of hydrogen and to distinguish between chemi- and physisorption. Hydrogen adsorbed in molecular form (H2) was clearly identified in all the plasma-hydrogenated WS2 nanoparticles samples. It was shown that the adsorbed hydrogen is generally stable under high vacuum conditions at room temperature, which implies its stability at the ambient atmosphere. A DFT model was developed to simulate the adsorption of hydrogen in the WS2 nanoparticles. This model considers various adsorption sites and identifies the preferential locations of the adsorbed hydrogen in several WS2 structures, demonstrating good concordance between theory and experiment and providing tools for optimizing of hydrogen exposure conditions and the type of substrate materials. PMID:28596812

A usability assessment on a virtual reality system for panic disorder treatment

NASA Astrophysics Data System (ADS)

Lee, Jaelin; Kawai, Takashi; Yoshida, Nahoko; Izawa, Shuhei; Nomura, Shinobu; Eames, Douglas; Kaiya, Hisanobu

2008-02-01

The authors have developed a virtual reality exposure system that reflects the Japanese culture and environment. Concretely, the system focuses on the subway environment, which is the environment most patients receiving treatment for panic disorder at hospitals in Tokyo, Japan tend to avoid. The system is PC based and features realistic video images and highly interactive functionality. In particular, the system enables instant transformation of the virtual space and allows situations to be freely customized according to the condition and symptoms expressed by each patient. Positive results achieved in therapy assessments aimed at patients with panic disorder accompanying agoraphobia indicate the possibility of indoor treatment. Full utilization of the functionality available requires that the interactive functions be easily operable. Accordingly, there appears to be a need for usability testing aimed at determining whether or not a therapist can operate the system naturally while focusing fully on treatment. In this paper, the configuration of the virtual reality exposure system focusing on the subway environment is outlined. Further, the results of usability tests aimed at assessing how naturally it can be operated while focusing fully on treatment are described.

Design of a holographic waveguide with L configuration

NASA Astrophysics Data System (ADS)

Xiang, Guangxin-Xin; Li, Wen-Qiang

2016-10-01

In order to decrease the complexity to design and manufacture the turning grating of the configuration with one reflecting surface, an L-shape two-dimension extended configuration with single plate is given in the paper. This configuration consists of one specular reflecting surface and three holographic gratings two in which periods and the groove orientations are totally same, which makes gratings design and fabrication easier. According to the calculation and analysis to the optical path of configuration, the dimension of the turning grating is no larger than 40mm×30mm. The simulation result demonstrates the display configuration is reasonable and correct and can realize the display effect with 30°×30° field of view and Φ30mm large exit pupil. This configuration can be applied to an Augmented Reality Display (AR) or a Head-Mounted Display (HMD).

Control of shock-wave boundary layer interaction using steady micro-jets

NASA Astrophysics Data System (ADS)

Verma, S. B.; Manisankar, C.; Akshara, P.

2015-09-01

An experimental investigation was conducted to control the amplitude of shock unsteadiness associated with the interaction induced by a cylindrical protuberance on a flat plate in a Mach 2.18 flow. The control was applied in the form of an array of steady micro air-jets of different configurations with variation in pitch and skew angle of the jets. The effect of air-jet supply pressure on control was also studied. Each of the micro-jet configurations was placed 20 boundary layer thicknesses upstream of the leading edge of the cylinder. The overall interaction is seen to get modified for all control configurations and shows a reduction in both separation- and bow-shock strengths and in triple-point height. A significant reduction in the peak rms value is also observed in the intermittent region of separation for each case. For pitched jets placed in a zig-zag configuration, good control effectiveness is achieved at control pressures similar to the stagnation pressure of the freestream. At higher control pressures, however, their obstruction component increases and if these jets are not spaced sufficiently far apart, the effectiveness of their control begins to drop due to the beginning of spanwise jet-to-jet interaction. On the other hand, pitching or skewing the jets to reduces the obstruction component considerably which at lower control pressures shows lower effectiveness. But at higher control pressure, the effectiveness of these configurations continues to increase unlike the pitched jets.

TWRS authorization basis configuration control summary

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

Mendoza, D.P.

This document was developed to define the Authorization Basis management functional requirements for configuration control, to evaluate the management control systems currently in place, and identify any additional controls that may be required until the TWRS [Tank Waste Remediation System] Configuration Management system is fully in place.

AGARD standard aeroelastic configurations for dynamic response. Candidate configuration I.-wing 445.6

NASA Technical Reports Server (NTRS)

Yates, E. Carson, Jr.

1987-01-01

To promote the evaluation of existing and emerging unsteady aerodynamic codes and methods for applying them to aeroelastic problems, especially for the transonic range, a limited number of aerodynamic configurations and experimental dynamic response data sets are to be designated by the AGARD Structures and Materials Panel as standards for comparison. This set is a sequel to that established several years ago for comparisons of calculated and measured aerodynamic pressures and forces. This report presents the information needed to perform flutter calculations for the first candidate standard configuration for dynamic response along with the related experimental flutter data.

Measuring multi-configurational character by orbital entanglement

NASA Astrophysics Data System (ADS)

Stein, Christopher J.; Reiher, Markus

2017-09-01

One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the multi-configurational character for various types of wave functions in order to assist this crucial decision. Here, we present a new orbital-entanglement-based multi-configurational diagnostic termed Zs(1). The correspondence of orbital entanglement and static (or non-dynamic) electron correlation permits the definition of such a diagnostic. We chose our diagnostic to meet important requirements such as well-defined limits for pure single-configurational and multi-configurational wave functions. The Zs(1) diagnostic can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalisation group wave function as in our recently presented automated active orbital selection protocol. Its robustness and the fact that it can be evaluated at low cost make this diagnostic a practical tool for routine applications.

Driving spin transition at interface: Role of adsorption configurations

NASA Astrophysics Data System (ADS)

Zhang, Yachao

2018-01-01

A clear insight into the electrical manipulation of molecular spins at interface is crucial to the design of molecule-based spintronic devices. Here we report on the electrically driven spin transition in manganocene physisorbed on a metallic surface in two different adsorption configurations predicted by ab initio techniques, including a Hubbard-U correction at the manganese site and accounting for the long-range van der Waals interactions. We show that the application of an electric field at the interface induces a high-spin to low-spin transition in the flat-lying manganocene, while it could hardly alter the high-spin ground state of the standing-up molecule. This phenomenon cannot be explained by either the molecule-metal charge transfer or the local electron correlation effects. We demonstrate a linear dependence of the intra-molecular spin-state splitting on the energy difference between crystal-field splitting and on-site Coulomb repulsion. After considering the molecule-surface binding energy shifts upon spin transition, we reproduce the obtained spin-state energetics. We find that the configuration-dependent responses of the spin-transition originate from the binding energy shifts instead of the variation of the local ligand field. Through these analyses, we obtain an intuitive understanding of the effects of molecule-surface contact on spin-crossover under electrical bias.

Shuttle Liquid Fly Back Booster Configuration Options

NASA Technical Reports Server (NTRS)

Healy, T. J., Jr.

1998-01-01

This paper surveys the basic configuration options available to a Liquid Fly Back Booster (LFBB), integrated with the Space Shuttle system. The background of the development of the LFBB concept is given. The influence of the main booster engine (BME) installations and the Fly Back Engine (FBE) installation on the aerodynamic configurations are also discussed. Limits on the LFBB configuration design space imposed by the existing Shuttle flight and ground elements are also described. The objective of the paper is to put the constrains and design space for an LFBB in perspective. The object of the work is to define LFBB configurations that significantly improve safety, operability, reliability and performance of the Shuttle system and dramatically lower operations costs.

The impact of subgroup type and subgroup configurational properties on work team performance.

PubMed

Carton, Andrew M; Cummings, Jonathon N

2013-09-01

Scholars have invoked subgroups in a number of theories related to teams, yet certain tensions in the literature remain unresolved. In this article, we address 2 of these tensions, both relating to how subgroups are configured in work teams: (a) whether teams perform better with a greater number of subgroups and (b) whether teams perform better when they have imbalanced subgroups (majorities and minorities are present) or balanced subgroups (subgroups are of equal size). We predict that the impact of the number and balance of subgroups depends on the type of subgroup-whether subgroups are formed according to social identity (i.e., identity-based subgroups) or information processing (i.e., knowledge-based subgroups). We first propose that teams are more adversely affected by 2 identity-based subgroups than by any other number, yet the uniquely negative impact of a 2-subgroup configuration is not apparent for knowledge-based subgroups. Instead, a larger number of knowledge-based subgroups is beneficial for performance, such that 2 subgroups is worse for performance when compared with 3 or more subgroups but better for performance when compared with no subgroups or 1 subgroup. Second, we argue that teams perform better when identity-based subgroups are imbalanced yet knowledge-based subgroups are balanced. We also suggest that there are interactive effects between the number and balance of subgroups-however, the nature of this interaction depends on the type of subgroup. To test these predictions, we developed and validated an algorithm that measures the configurational properties of subgroups in organizational work teams. Results of a field study of 326 work teams from a multinational organization support our predictions. PsycINFO Database Record (c) 2013 APA, all rights reserved

Density effects on electronic configurations in dense plasmas

NASA Astrophysics Data System (ADS)

Faussurier, Gérald; Blancard, Christophe

2018-02-01

We present a quantum mechanical model to describe the density effects on electronic configurations inside a plasma environment. Two different approaches are given by starting from a quantum average-atom model. Illustrations are shown for an aluminum plasma in local thermodynamic equilibrium at solid density and at a temperature of 100 eV and in the thermodynamic conditions of a recent experiment designed to characterize the effects of the ionization potential depression treatment. Our approach compares well with experiment and is consistent in that case with the approach of Stewart and Pyatt to describe the ionization potential depression rather than with the method of Ecker and Kröll.

40 CFR 610.41 - Test configurations.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 30 2014-07-01 2014-07-01 false Test configurations. 610.41 Section... ECONOMY RETROFIT DEVICES Test Procedures and Evaluation Criteria General Vehicle Test Procedures § 610.41 Test configurations. (a) In order to measure the effectiveness of a retrofit device at least two, and...

40 CFR 610.41 - Test configurations.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 30 2011-07-01 2011-07-01 false Test configurations. 610.41 Section... ECONOMY RETROFIT DEVICES Test Procedures and Evaluation Criteria General Vehicle Test Procedures § 610.41 Test configurations. (a) In order to measure the effectiveness of a retrofit device at least two, and...

40 CFR 610.41 - Test configurations.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 31 2012-07-01 2012-07-01 false Test configurations. 610.41 Section... ECONOMY RETROFIT DEVICES Test Procedures and Evaluation Criteria General Vehicle Test Procedures § 610.41 Test configurations. (a) In order to measure the effectiveness of a retrofit device at least two, and...

40 CFR 610.41 - Test configurations.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 29 2010-07-01 2010-07-01 false Test configurations. 610.41 Section... ECONOMY RETROFIT DEVICES Test Procedures and Evaluation Criteria General Vehicle Test Procedures § 610.41 Test configurations. (a) In order to measure the effectiveness of a retrofit device at least two, and...

When One Configuration Is Not Enough

ERIC Educational Resources Information Center

McMillin, David R.

2008-01-01

For most molecules molecular orbital theory predicts a ground-state electronic configuration that is useful for rationalizing relative bond lengths, magnetic properties, and so forth. However, when electron correlation is a dominant consideration, the ground-state configuration may provide a poor representation of the system. In such cases,…

SU-F-P-39: End-To-End Validation of a 6 MV High Dose Rate Photon Beam, Configured for Eclipse AAA Algorithm Using Golden Beam Data, for SBRT Treatments Using RapidArc

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

Ferreyra, M; Salinas Aranda, F; Dodat, D

Purpose: To use end-to-end testing to validate a 6 MV high dose rate photon beam, configured for Eclipse AAA algorithm using Golden Beam Data (GBD), for SBRT treatments using RapidArc. Methods: Beam data was configured for Varian Eclipse AAA algorithm using the GBD provided by the vendor. Transverse and diagonals dose profiles, PDDs and output factors down to a field size of 2×2 cm2 were measured on a Varian Trilogy Linac and compared with GBD library using 2% 2mm 1D gamma analysis. The MLC transmission factor and dosimetric leaf gap were determined to characterize the MLC in Eclipse. Mechanical andmore » dosimetric tests were performed combining different gantry rotation speeds, dose rates and leaf speeds to evaluate the delivery system performance according to VMAT accuracy requirements. An end-to-end test was implemented planning several SBRT RapidArc treatments on a CIRS 002LFC IMRT Thorax Phantom. The CT scanner calibration curve was acquired and loaded in Eclipse. PTW 31013 ionization chamber was used with Keithley 35617EBS electrometer for absolute point dose measurements in water and lung equivalent inserts. TPS calculated planar dose distributions were compared to those measured using EPID and MapCheck, as an independent verification method. Results were evaluated with gamma criteria of 2% dose difference and 2mm DTA for 95% of points. Results: GBD set vs. measured data passed 2% 2mm 1D gamma analysis even for small fields. Machine performance tests show results are independent of machine delivery configuration, as expected. Absolute point dosimetry comparison resulted within 4% for the worst case scenario in lung. Over 97% of the points evaluated in dose distributions passed gamma index analysis. Conclusion: Eclipse AAA algorithm configuration of the 6 MV high dose rate photon beam using GBD proved efficient. End-to-end test dose calculation results indicate it can be used clinically for SBRT using RapidArc.« less

Case studies in configuration control for redundant robots

NASA Technical Reports Server (NTRS)

Seraji, H.; Lee, T.; Colbaugh, R.; Glass, K.

1989-01-01

A simple approach to configuration control of redundant robots is presented. The redundancy is utilized to control the robot configuration directly in task space, where the task will be performed. A number of task-related kinematic functions are defined and combined with the end-effector coordinates to form a set of configuration variables. An adaptive control scheme is then utilized to ensure that the configuration variables track the desired reference trajectories as closely as possible. Simulation results are presented to illustrate the control scheme. The scheme has also been implemented for direct online control of a PUMA industrial robot, and experimental results are presented. The simulation and experimental results validate the configuration control scheme for performing various realistic tasks.

The Consequences of Spin-Orbit Coupling on the 5d3 Electronic Configuration

NASA Astrophysics Data System (ADS)

Christianson, A. D.

The impact of spin-orbit coupling on collective properties of matter is of considerable interest. The most intensively investigated materials in this regard are Iridium-based transition metal oxides which exhibit a host of interesting ground states that originate from a 5d5 Jeff = 1/2 electronic configuration. Moving beyond the Jeff = 1/2 paradigm to other electronic configurations where spin-orbit coupling plays a prominent role is a key objective of ongoing research. Here we focus on several Osmium-based transition metal oxides such as NaOsO3, Cd2Os2O7, Ca3LiOsO6, Sr2ScOsO6, Ba2YOsO6, and Sr2FeOsO6, which are nominally in the 5d3 electronic configuration. Within the LS coupling picture and a strong octahedral crystal field, the 5d3 configuration is expected to be an orbital singlet and spin-orbit effects should be minimal. Nevertheless, our neutron and x-ray scattering investigations of these materials as well as investigations by other groups show dramatic effects of spin-orbit coupling including reduced moment magnetic order, enhanced spin-phonon coupling, and large spin gaps. In particular, the anisotropy induced by spin-orbit coupling tips the balance of the frustrated interactions and drives the selection of particular magnetic ground states. To understand the mechanism driving the spin-orbit effects, we have explored the ground state t2g manifold with resonant inelastic x-ray scattering and observe a spectrum inexplicable by an LS coupling picture. On the other hand, an intermediate coupling approach reveals that the ground state wave function is a J =3/2 configuration which answers the question of how strong spin-orbit coupling effects arise in 5d3 systems.

Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature.

PubMed

Nguyen, Phuong H; Derreumaux, Philippe

2012-01-14

One challenge in computational biophysics and biology is to develop methodologies able to estimate accurately the configurational entropy of macromolecules. Among many methods, the quasiharmonic approximation (QH) is most widely used as it is simple in both theory and implementation. However, it has been shown that this method becomes inaccurate by overestimating entropy for systems with rugged free energy landscapes. Here, we propose a simple method to improve the QH approximation, i.e., to reduce QH entropy. We approximate the potential energy landscape of the system by an effective harmonic potential, and request that this potential must produce exactly the configurational temperature of the system. Due to this constraint, the force constants associated with the effective harmonic potential are increased, or equivalently, entropy of motion governed by this effective harmonic potential is reduced. We also introduce the effective configurational temperature concept which can be used as an indicator to check the anharmonicity of the free energy landscape. To validate the new method we compare it with the recently developed expansion approximate method by calculating entropy of one simple model system and two peptides with 3 and 16 amino acids either in gas phase or in explicit solvent. We show that the new method appears to be a good choice in practice as it is a compromise between accuracy and computational speed. A modification of the expansion approximate method is also introduced and advantages are discussed in some detail.

The interacting correlated fragments model for weak interactions, basis set superposition error, and the helium dimer potential

NASA Astrophysics Data System (ADS)

Liu, B.; McLean, A. D.

1989-08-01

We report the LM-2 helium dimer interaction potential, from helium separations of 1.6 Å to dissociation, obtained by careful convergence studies with respect to configuration space, through a sequence of interacting correlated fragment (ICF) wave functions, and with respect to the primitive Slater-type basis used for orbital expansion. Parameters of the LM-2 potential are re=2.969 Å, rm=2.642 Å, and De=10.94 K, in near complete agreement with those of the best experimental potential of Aziz, McCourt, and Wong [Mol. Phys. 61, 1487 (1987)], which are re=2.963 Å, rm=2.637 Å, and De=10.95 K. The computationally estimated accuracy of each point on the potential is given; at re it is 0.03 K. Extrapolation procedures used to produce the LM-2 potential make use of the orbital basis inconsistency (OBI) and configuration base inconsistency (CBI) adjustments to separated fragment energies when computing the interaction energy. These components of basis set superposition error (BSSE) are given a full discussion.

Tensor contraction engine: Abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories

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

Hirata, So

2003-11-20

We develop a symbolic manipulation program and program generator (Tensor Contraction Engine or TCE) that automatically derives the working equations of a well-defined model of second-quantized many-electron theories and synthesizes efficient parallel computer programs on the basis of these equations. Provided an ansatz of a many-electron theory model, TCE performs valid contractions of creation and annihilation operators according to Wick's theorem, consolidates identical terms, and reduces the expressions into the form of multiple tensor contractions acted by permutation operators. Subsequently, it determines the binary contraction order for each multiple tensor contraction with the minimal operation and memory cost, factorizes commonmore » binary contractions (defines intermediate tensors), and identifies reusable intermediates. The resulting ordered list of binary tensor contractions, additions, and index permutations is translated into an optimized program that is combined with the NWChem and UTChem computational chemistry software packages. The programs synthesized by TCE take advantage of spin symmetry, Abelian point-group symmetry, and index permutation symmetry at every stage of calculations to minimize the number of arithmetic operations and storage requirement, adjust the peak local memory usage by index range tiling, and support parallel I/O interfaces and dynamic load balancing for parallel executions. We demonstrate the utility of TCE through automatic derivation and implementation of parallel programs for various models of configuration-interaction theory (CISD, CISDT, CISDTQ), many-body perturbation theory [MBPT(2), MBPT(3), MBPT(4)], and coupled-cluster theory (LCCD, CCD, LCCSD, CCSD, QCISD, CCSDT, and CCSDTQ).« less

Method and apparatus configured for identification of a material

DOEpatents

Slater, John M.; Crawford, Thomas M.

2000-01-01

The present invention includes an apparatus configured for identification of a material, and methods of identifying a material. One embodiment of the invention provides an apparatus including a first region configured to receive a first sample, the first region being configured to output a first spectrum corresponding to the first sample and responsive to exposure of the first sample to radiation; a modulator configured to modulate the first spectrum according to a first frequency; a second region configured to receive a second sample, the second region being configured to output a second spectrum corresponding to the second sample and responsive to exposure of the second sample to the modulated first spectrum; and a detector configured to detect the second spectrum having a second frequency greater than the first frequency.

A PBOM configuration and management method based on templates

NASA Astrophysics Data System (ADS)

Guo, Kai; Qiao, Lihong; Qie, Yifan

2018-03-01

The design of Process Bill of Materials (PBOM) holds a hinge position in the process of product development. The requirements of PBOM configuration design and management for complex products are analysed in this paper, which include the reuse technique of configuration procedure and urgent management need of huge quantity of product family PBOM data. Based on the analysis, the function framework of PBOM configuration and management has been established. Configuration templates and modules are defined in the framework to support the customization and the reuse of configuration process. The configuration process of a detection sensor PBOM is shown as an illustration case in the end. The rapid and agile PBOM configuration and management can be achieved utilizing template-based method, which has a vital significance to improve the development efficiency for complex products.

NASA HERMeS Hall Thruster Electrical Configuration Characterization

NASA Technical Reports Server (NTRS)

Peterson, Peter; Kamhawi, Hani; Huang, Wensheng; Yim, John; Herman, Daniel; Williams, George; Gilland, James; Hofer, Richard

2016-01-01

NASAs Hall Effect Rocket with Magnetic Shielding (HERMeS) 12.5 kW Technology Demonstration Unit-1 (TDU-1) Hall thruster has been the subject of extensive technology maturation in preparation for development into a flight ready propulsion system. Part of the technology maturation was to test the TDU-1 thruster in several ground based electrical configurations to assess the thruster robustness and suitability to successful in-space operation. The ground based electrical configuration testing has recently been demonstrated as an important step in understanding and assessing how a Hall thruster may operate differently in space compared to ground based testing, and to determine the best configuration to conduct development and qualification testing. This presentation will cover the electrical configuration testing of the TDU-1 HERMeS Hall thruster in NASA Glenn Research Centers Vacuum Facility 5. The three electrical configurations examined are the thruster body tied to facility ground, thruster floating, and finally the thruster body electrically tied to cathode common. The TDU-1 HERMeS was configured with two different exit plane boundary conditions, dielectric and conducting, to examine the influence on the electrical configuration characterization.

NASA HERMeS Hall Thruster Electrical Configuration Characterization

NASA Technical Reports Server (NTRS)

Peterson, Peter Y.; Kamhawi, Hani; Huang, Wensheng; Yim, John; Herman, Daniel; Williams, George; Gilland, James; Hofer, Richard

2015-01-01

The NASA Hall Effect Rocket with Magnetic Shielding (HERMeS) 12.5 kW Technology Demonstration Unit-1 (TDU-1) Hall thruster has been the subject of extensive technology maturation in preparation for development into a flight ready propulsion system. Part of the technology maturation was to test the TDU-1 thruster in several ground based electrical configurations to assess the thruster robustness and suitability to successful in-space operation. The ground based electrical configuration testing has recently been demonstrated as an important step in understanding and assessing how a Hall thruster may operate differently in-space compared to ground based testing, and to determine the best configuration to conduct development and qualification testing. This paper describes the electrical configuration testing of the HERMeS TDU-1 Hall thruster in NASA Glenn Research Center's Vacuum Facility 5. The three electrical configurations examined were 1) thruster body tied to facility ground, 2) thruster floating, and 3) thruster body electrically tied to cathode common. The HERMeS TDU-1 Hall thruster was also configured with two different exit plane boundary conditions, dielectric and conducting, to examine the influence on the electrical configuration characterization.

Experimental research on crossing shock wave boundary layer interactions

NASA Astrophysics Data System (ADS)

Settles, G. S.; Garrison, T. J.

1994-10-01

An experimental research effort of the Penn State Gas Dynamics Laboratory on the subject of crossing shock wave boundary layer interactions is reported. This three year study was supported by AFOSR Grant 89-0315. A variety of experimental techniques were employed to study the above phenomena including planar laser scattering flowfield visualization, kerosene lampblack surface flow visualization, laser-interferometer skin friction surveys, wall static pressure measurements, and flowfield five-hole probe surveys. For a model configuration producing two intersecting shock waves, measurements were made for a range of oblique shock strengths at freestream Mach numbers of 3.0 and 3.85. Additionally, measurements were made at Mach 3.85 for a configuration producing three intersecting waves. The combined experimental dataset was used to formulate the first detailed flowfield models of the crossing-shock and triple-shock wave/boundary layer interactions. The structure of these interactions was found to be similar over a broad range of interaction strengths and is dominated by a large, separated, viscous flow region.

Evaluating Treatments for Functionally Equivalent Problem Behavior Maintained by Adult Compliance with Mands during Interactive Play

ERIC Educational Resources Information Center

Schmidt, Jonathan D.; Bednar, Mary K.; Willse, Lena V.; Goetzel, Amanda L.; Concepcion, Anthony; Pincus, Shari M.; Hardesty, Samantha L.; Bowman, Lynn G.

2017-01-01

A primary goal of behavioral interventions is to reduce dangerous or inappropriate behavior and to generalize treatment effects across various settings. However, there is a lack of research evaluating generalization of treatment effects while individuals with functionally equivalent problem behavior interact with each other. For the current study,…

Space Station reference configuration description

NASA Technical Reports Server (NTRS)

1984-01-01

The data generated by the Space Station Program Skunk Works over a period of 4 months which supports the definition of a Space Station reference configuration is documented. The data were generated to meet these objectives: (1) provide a focal point for the definition and assessment of program requirements; (2) establish a basis for estimating program cost; and (3) define a reference configuration in sufficient detail to allow its inclusion in the definition phase Request for Proposal (RFP).

Context based configuration management system

NASA Technical Reports Server (NTRS)

Gurram, Mohana M. (Inventor); Maluf, David A. (Inventor); Mederos, Luis A. (Inventor); Gawdiak, Yuri O. (Inventor)

2010-01-01

A computer-based system for configuring and displaying information on changes in, and present status of, a collection of events associated with a project. Classes of icons for decision events, configurations and feedback mechanisms, and time lines (sequential and/or simultaneous) for related events are displayed. Metadata for each icon in each class is displayed by choosing and activating the corresponding icon. Access control (viewing, reading, writing, editing, deleting, etc.) is optionally imposed for metadata and other displayed information.

Image guided IMRT dosimetry using anatomy specific MOSFET configurations.

PubMed

Amin, Md Nurul; Norrlinger, Bern; Heaton, Robert; Islam, Mohammad

2008-06-23

We have investigated the feasibility of using a set of multiple MOSFETs in conjunction with the mobile MOSFET wireless dosimetry system, to perform a comprehensive and efficient quality assurance (QA) of IMRT plans. Anatomy specific MOSFET configurations incorporating 5 MOSFETs have been developed for a specially designed IMRT dosimetry phantom. Kilovoltage cone beam computed tomography (kV CBCT) imaging was used to increase the positional precision and accuracy of the detectors and phantom, and so minimize dosimetric uncertainties in high dose gradient regions. The effectiveness of the MOSFET based dose measurements was evaluated by comparing the corresponding doses measured by an ion chamber. For 20 head and neck IMRT plans the agreement between the MOSFET and ionization chamber dose measurements was found to be within -0.26 +/- 0.88% and 0.06 +/- 1.94% (1 sigma) for measurement points in the high dose and low dose respectively. A precision of 1 mm in detector positioning was achieved by using the X-Ray Volume Imaging (XVI) kV CBCT system available with the Elekta Synergy Linear Accelerator. Using the anatomy specific MOSFET configurations, simultaneous measurements were made at five strategically located points covering high dose and low dose regions. The agreement between measurements and calculated doses by the treatment planning system for head and neck and prostate IMRT plans was found to be within 0.47 +/- 2.45%. The results indicate that a cylindrical phantom incorporating multiple MOSFET detectors arranged in an anatomy specific configuration, in conjunction with image guidance, can be utilized to perform a comprehensive and efficient quality assurance of IMRT plans.

Managing vegetation in surface-flow wastewater-treatment wetlands for optimal treatment performance

USGS Publications Warehouse

Thullen, J.S.; Sartoris, J.J.; Nelson, S.M.

2005-01-01

Constructed wetlands that mimic natural marshes have been used as low-cost alternatives to conventional secondary or tertiary wastewater treatment in the U.S. for at least 30 years. However, the general level of understanding of internal treatment processes and their relation to vegetation and habitat quality has not grown in proportion to the popularity of these systems. We have studied internal processes in surface-flow constructed wastewater-treatment wetlands throughout the southwestern U.S. since 1990. At any given time, the water quality, hydraulics, water temperature, soil chemistry, available oxygen, microbial communities, macroinvertebrates, and vegetation each greatly affect the treatment capabilities of the wetland. Inside the wetland, each of these components plays a functional role and the treatment outcome depends upon how the various components interact. Vegetation plays a uniquely important role in water treatment due to the large number of functions it supports, particularly with regard to nitrogen transformations. However, it has been our experience that vegetation management is critical for achieving and sustaining optimal treatment function. Effective water treatment function and good wildlife quality within a surface-flow constructed wetland depend upon the health and sustainability of the vegetation. We suggest that an effective tool to manage and sustain healthy vegetation is the use of hummocks, which are shallow emergent plant beds within the wetland, positioned perpendicular to the water flow path and surrounded by water sufficiently deep to limit further emergent vegetation expansion. In this paper, we describe the use of a hummock configuration, in conjunction with seasonal water level fluctuations, to manage the vegetation and maintain the treatment function of wastewater-treatment wetlands on a sustainable basis.

The effect of emergent features on judgments of quantity in configural and separable displays.

PubMed

Peebles, David

2008-06-01

Two experiments investigated effects of emergent features on perceptual judgments of comparative magnitude in three diagrammatic representations: kiviat charts, bar graphs, and line graphs. Experiment 1 required participants to compare individual values; whereas in Experiment 2 participants had to integrate several values to produce a global comparison. In Experiment 1, emergent features of the diagrams resulted in significant distortions of magnitude judgments, each related to a common geometric illusion. Emergent features are also widely believed to underlie the general superiority of configural displays, such as kiviat charts, for tasks requiring the integration of information. Experiment 2 tested the extent of this benefit using diagrams with a wide range of values. Contrary to the results of previous studies, the configural display produced the poorest performance compared to the more separable displays. Moreover, the pattern of responses suggests that kiviat users switched from an integration strategy to a sequential one depending on the shape of the diagram. The experiments demonstrate the powerful interaction between emergent visual properties and cognition and reveal limits to the benefits of configural displays for integration tasks. (c) 2008 APA, all rights reserved

An interactive graphics program for manipulation and display of panel method geometry

NASA Technical Reports Server (NTRS)

Hall, J. F.; Neuhart, D. H.; Walkley, K. B.

1983-01-01

Modern aerodynamic panel methods that handle large, complex geometries have made evident the need to interactively manipulate, modify, and view such configurations. With this purpose in mind, the GEOM program was developed. It is a menu driven, interactive program that uses the Tektronix PLOT 10 graphics software to display geometry configurations which are characterized by an abutting set of networks. These networks are composed of quadrilateral panels which are described by the coordinates of their corners. GEOM is divided into fourteen executive controlled functions. These functions are used to build configurations, scale and rotate networks, transpose networks defining M and N lines, graphically display selected networks, join and split networks, create wake networks, produce symmetric images of networks, repanel and rename networks, display configuration cross sections, and output network geometry in two formats. A data base management system is used to facilitate data transfers in this program. A sample session illustrating various capabilities of the code is included as a guide to program operation.

Aerodynamic interaction between vortical wakes and the viscous flow about a circular cylinder

NASA Technical Reports Server (NTRS)

Stremel, P. M.

1985-01-01

In the design analysis of conventional aircraft configurations, the prediction of the strong interaction between vortical wakes and the viscous flow field about bodies is of considerable importance. Interactions between vortical wakes and aircraft components are even more common on rotorcraft and configurations with lifting surfaces forward of the wing. An accurate analysis of the vortex-wake interaction with aircraft components is needed for the optimization of the payload and the reduction of vibratory loads. However, the three-dimensional flow field beneath the rotor disk and the interaction of the rotor wake with solid bodies in the flow field are highly complex. The present paper has the objective to provide a basis for the considered interactions by studying a simpler problem. This problem involves the two-dimensional interaction of external wakes with the viscous flow about a circular cylinder.

An Interactive Graphics Program for Investigating Digital Signal Processing.

ERIC Educational Resources Information Center

Miller, Billy K.; And Others

1983-01-01

Describes development of an interactive computer graphics program for use in teaching digital signal processing. The program allows students to interactively configure digital systems on a monitor display and observe their system's performance by means of digital plots on the system's outputs. A sample program run is included. (JN)

Aerothermodynamic measurements for space shuttle configuration in hypersonic wind tunnels

NASA Technical Reports Server (NTRS)

Bertin, J. J.; Williams, F. E.; Baker, R. C.; Goodrich, W. D.; Kessler, W. C.

1972-01-01

The effect of shuttle configuration geometry, angle of attack, and free stream flow conditions on the heat-transfer distribution as influenced by three-dimensional effects, the wing-fuselage shock-interaction, and resultant wing-impingement phenomena are examined. In addition, the data provided information regarding the flow field in the vicinity of the nose and boundary layer transition in the plane of symmetry of the fuselage. The data included measurements of the surface pressure, the heat transfer rate distributions, (using models instrumented with thermocouples and models painted with thermographic phosphor) and schlieren and shadowgraph photographs. Posttest photographs of the painted models supplemented the heat transfer data.

A super-cusp divertor configuration for tokamaks

NASA Astrophysics Data System (ADS)

Ryutov, D. D.

2015-10-01

> This study demonstrates a remarkable flexibility of advanced divertor configurations created with the remote poloidal field coils. The emphasis here is on the configurations with three poloidal field nulls in the divertor area. We are seeking the structures where all three nulls lie on the same separatrix, thereby creating two zones of a very strong flux expansion, as envisaged in the concept of Takase's cusp divertor. It turns out that the set of remote coils can indeed produce a cusp divertor, with additional advantages of: (i) a large stand-off distance between the divertor and the coils and (ii) a thorough control that these coils exert over the fine features of the configuration. In reference to these additional favourable properties acquired by the cusp divertor, the resulting configuration could be called `a super-cusp'. General geometrical features of the three-null configurations produced by remote coils are described. Issues on the way to practical applications include the need for a more sophisticated control system and possible constraints related to excessively high currents in the divertor coils.

Configuring Airspace Sectors with Approximate Dynamic Programming

NASA Technical Reports Server (NTRS)

Bloem, Michael; Gupta, Pramod

2010-01-01

In response to changing traffic and staffing conditions, supervisors dynamically configure airspace sectors by assigning them to control positions. A finite horizon airspace sector configuration problem models this supervisor decision. The problem is to select an airspace configuration at each time step while considering a workload cost, a reconfiguration cost, and a constraint on the number of control positions at each time step. Three algorithms for this problem are proposed and evaluated: a myopic heuristic, an exact dynamic programming algorithm, and a rollouts approximate dynamic programming algorithm. On problem instances from current operations with only dozens of possible configurations, an exact dynamic programming solution gives the optimal cost value. The rollouts algorithm achieves costs within 2% of optimal for these instances, on average. For larger problem instances that are representative of future operations and have thousands of possible configurations, excessive computation time prohibits the use of exact dynamic programming. On such problem instances, the rollouts algorithm reduces the cost achieved by the heuristic by more than 15% on average with an acceptable computation time.

A super-cusp divertor configuration for tokamaks

DOE PAGES

Ryutov, D. D.

2015-08-26

Our study demonstrates a remarkable flexibility of advanced divertor configurations created with the remote poloidal field coils. The emphasis here is on the configurations with three poloidal field nulls in the divertor area. We are seeking the structures where all three nulls lie on the same separatrix, thereby creating two zones of a very strong flux expansion, as envisaged in the concept of Takase’s cusp divertor. It turns out that the set of remote coils can produce a cusp divertor, with additional advantages of: (i) a large stand-off distance between the divertor and the coils and (ii) a thorough controlmore » that these coils exert over the fine features of the configuration. In reference to these additional favourable properties acquired by the cusp divertor, the resulting configuration could be called ‘a super-cusp’. General geometrical features of the three-null configurations produced by remote coils are described. Furthermore, issues on the way to practical applications include the need for a more sophisticated control system and possible constraints related to excessively high currents in the divertor coils.« less

Design of Interactively Time-Pulsed Microfluidic Mixers in Microchips using Numerical Simulation

NASA Astrophysics Data System (ADS)

Fu, Lung-Ming; Tsai, Chien-Hsiung

2007-01-01

In this paper, we propose a novel technique in which driving voltages are applied interactively to the respective inlet fluid flows of three configurations of a microfluidic device, namely T-shaped, double-T-shaped, and double-cross-shaped configurations, to induce electroosmotic flow (EOF) velocity variations in such a way as to develop a rapid mixing effect in the microchannel. In these configurations a microfluidic mixer apply only one electrokinetic driving force, which drives the sample fluids and simultaneously produces a periodic switching frequency. It requires no other external driving force to induce perturbations to the flow field. The effects of the main applied electric field, the interactive frequency, and the pullback electric field on the mixing performance are thoroughly examined numerically. The optimal interactive frequency range for a given set of micromixer parameters is identified for each type of control mode. The numerical results confirm that micromixers operating at an optimal interactive frequency are capable of delivering a significantly enhanced mixing performance. Furthermore, it is shown that the optimal interactive frequency depends upon the magnitude of the main applied electric field. The interactively pulsed mixers developed in this study have a strong potential for use in lab-on-a-chip systems. They involve a simpler fabrication process than either passive or active on-chip mixers and require less human intervention in operation than their bulky external counterparts.

Configuration-Control Scheme Copes With Singularities

NASA Technical Reports Server (NTRS)

Seraji, Homayoun; Colbaugh, Richard D.

1993-01-01

Improved configuration-control scheme for robotic manipulator having redundant degrees of freedom suppresses large joint velocities near singularities, at expense of small trajectory errors. Provides means to enforce order of priority of tasks assigned to robot. Basic concept of configuration control of redundant robot described in "Increasing The Dexterity Of Redundant Robots" (NPO-17801).

Effects of landscape composition and configuration on pollination in a native herb: a field experiment.

PubMed

Ekroos, Johan; Jakobsson, Anna; Wideen, Joel; Herbertsson, Lina; Rundlöf, Maj; Smith, Henrik G

2015-10-01

Bumble bee abundance in agricultural landscapes is known to decrease with increasing distance from seminatural grasslands, but whether the pollination of bumble-bee-pollinated wild plants shows a similar pattern is less well known. In addition, the relative effects of landscape composition (landscape heterogeneity) and landscape configuration (distance from seminatural grassland) on wild plant pollination, and the interaction between these landscape effects, have not been studied using landscape-level replication. We performed a field experiment to disentangle these landscape effects on the pollination of a native herb, the sticky catchfly (Lychnis viscaria), while accounting for the proportion of oilseed rape across landscapes and the local abundance of bee forage flowers. We measured pollen limitation (the degree to which seed set is pollen-limited), seed set, and seed set stability using potted plants placed in landscapes that differed in heterogeneity (composition) and distance from seminatural grassland (configuration). Pollen limitation and seed set in individual plants did not respond to landscape composition, landscape configuration, or proportion of oilseed rape. Instead, seed set increased with increasing local bee forage flower cover. However, we found within-plant variability in pollen limitation and seed set to increase with increasing distance from seminatural pasture. Our results suggest that average within-plant levels of pollen limitation and seed set respond less swiftly than the within-plant variability in pollen limitation and seed set to changes in landscape configuration. Although landscape effects on pollination were less important than predicted, we conclude that landscape configuration and local habitat characteristics play larger roles than landscape composition in the pollination of L. viscaria.

Aeropropulsion facilities configuration control: Procedures manual

NASA Technical Reports Server (NTRS)

Lavelle, James J.

1990-01-01

Lewis Research Center senior management directed that the aeropropulsion facilities be put under configuration control. A Configuration Management (CM) program was established by the Facilities Management Branch of the Aeropropulsion Facilities and Experiments Division. Under the CM program, a support service contractor was engaged to staff and implement the program. The Aeronautics Directorate has over 30 facilities at Lewis of various sizes and complexities. Under the program, a Facility Baseline List (FBL) was established for each facility, listing which systems and their documents were to be placed under configuration control. A Change Control System (CCS) was established requiring that any proposed changes to FBL systems or their documents were to be processed as per the CCS. Limited access control of the FBL master drawings was implemented and an audit system established to ensure all facility changes are properly processed. This procedures manual sets forth the policy and responsibilities to ensure all key documents constituting a facilities configuration are kept current, modified as needed, and verified to reflect any proposed change. This is the essence of the CM program.

Software Design for Interactive Graphic Radiation Treatment Simulation Systems*

PubMed Central

Kalet, Ira J.; Sweeney, Christine; Jacky, Jonathan

1990-01-01

We examine issues in the design of interactive computer graphic simulation programs for radiation treatment planning (RTP), as well as expert system programs that automate parts of the RTP process, in light of ten years of experience at designing, building and using such programs. An experiment in object-oriented design using standard Pascal shows that while some advantage is gained from the design, it is still difficult to achieve modularity and to integrate expert system components. A new design based on the Common LISP Object System (CLOS) is described. This series of designs for RTP software shows that this application benefits in specific ways from object-oriented design methods and appropriate languages and tools.

Interactive approach to segment organs at risk in radiotherapy treatment planning

NASA Astrophysics Data System (ADS)

Dolz, Jose; Kirisli, Hortense A.; Viard, Romain; Massoptier, Laurent

2014-03-01

Accurate delineation of organs at risk (OAR) is required for radiation treatment planning (RTP). However, it is a very time consuming and tedious task. The use in clinic of image guided radiation therapy (IGRT) becomes more and more popular, thus increasing the need of (semi-)automatic methods for delineation of the OAR. In this work, an interactive segmentation approach to delineate OAR is proposed and validated. The method is based on the combination of watershed transformation, which groups small areas of similar intensities in homogeneous labels, and graph cuts approach, which uses these labels to create the graph. Segmentation information can be added in any view - axial, sagittal or coronal -, making the interaction with the algorithm easy and fast. Subsequently, this information is propagated within the whole volume, providing a spatially coherent result. Manual delineations made by experts of 6 OAR - lungs, kidneys, liver, spleen, heart and aorta - over a set of 9 computed tomography (CT) scans were used as reference standard to validate the proposed approach. With a maximum of 4 interactions, a Dice similarity coefficient (DSC) higher than 0.87 was obtained, which demonstrates that, with the proposed segmentation approach, only few interactions are required to achieve similar results as the ones obtained manually. The integration of this method in the RTP process may save a considerable amount of time, and reduce the annotation complexity.

Computational study for the effects of coil configuration on blood flow characteristics in coil-embolized cerebral aneurysm.

PubMed

Otani, Tomohiro; Ii, Satoshi; Shigematsu, Tomoyoshi; Fujinaka, Toshiyuki; Hirata, Masayuki; Ozaki, Tomohiko; Wada, Shigeo

2017-05-01

Coil embolization of cerebral aneurysms with inhomogeneous coil distribution leads to an incomplete occlusion of the aneurysm. However, the effects of this factor on the blood flow characteristics are still not fully understood. This study investigates the effects of coil configuration on the blood flow characteristics in a coil-embolized aneurysm using computational fluid dynamics (CFD) simulation. The blood flow analysis in the aneurysm with coil embolization was performed using a coil deployment (CD) model, in which the coil configuration was constructed using a physics-based simulation of the CD. In the CFD results, total flow momentum and kinetic energy in the aneurysm gradually decayed with increasing coil packing density (PD), regardless of the coil configuration attributed to deployment conditions. However, the total shear rate in the aneurysm was relatively high and the strength of the local shear flow varied based on the differences in coil configuration, even at adequate PDs used in clinical practice (20-25 %). Because the sufficient shear rate reduction is a well-known factor in the blood clot formation occluding the aneurysm inside, the present study gives useful insight into the effects of coil configuration on the treatment efficiency of coil embolization.

Full Configuration Interaction Quantum Monte Carlo and Diffusion Monte Carlo: A Comparative Study of the 3D Homogeneous Electron Gas

NASA Astrophysics Data System (ADS)

Shepherd, James J.; López Ríos, Pablo; Needs, Richard J.; Drummond, Neil D.; Mohr, Jennifer A.-F.; Booth, George H.; Grüneis, Andreas; Kresse, Georg; Alavi, Ali

2013-03-01

Full configuration interaction quantum Monte Carlo1 (FCIQMC) and its initiator adaptation2 allow for exact solutions to the Schrödinger equation to be obtained within a finite-basis wavefunction ansatz. In this talk, we explore an application of FCIQMC to the homogeneous electron gas (HEG). In particular we use these exact finite-basis energies to compare with approximate quantum chemical calculations from the VASP code3. After removing the basis set incompleteness error by extrapolation4,5, we compare our energies with state-of-the-art diffusion Monte Carlo calculations from the CASINO package6. Using a combined approach of the two quantum Monte Carlo methods, we present the highest-accuracy thermodynamic (infinite-particle) limit energies for the HEG achieved to date. 1 G. H. Booth, A. Thom, and A. Alavi, J. Chem. Phys. 131, 054106 (2009). 2 D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 132, 041103 (2010). 3 www.vasp.at (2012). 4 J. J. Shepherd, A. Grüneis, G. H. Booth, G. Kresse, and A. Alavi, Phys. Rev. B. 86, 035111 (2012). 5 J. J. Shepherd, G. H. Booth, and A. Alavi, J. Chem. Phys. 136, 244101 (2012). 6 R. Needs, M. Towler, N. Drummond, and P. L. Ríos, J. Phys.: Condensed Matter 22, 023201 (2010).

Influence of Variable Streamside Management Zone Configurations on Water Quality after Forest Harvest

Treesearch

Emma L. Witt; Christopher D. Barton; Jeffrey W. Stringer; Randy Kolka; Mac A. Cherry

2016-01-01

Streamside management zones (SMZs) are a common best management practice (BMP) used to reduce water quality impacts from logging. The objective of this research was to evaluate the impact of varying SMZ configurations on water quality. Treatments (T1, T2, and T3) that varied in SMZ width, canopy retention within the SMZ, and BMP utilization were applied at the...

Cloud Migration Experiment Configuration and Results

DTIC Science & Technology

2017-12-01

ARL-TR-8248 ● DEC 2017 US Army Research Laboratory Cloud Migration Experiment Configuration and Results by Michael De Lucia...or reconstruction of the document. ARL-TR-8248 ● DEC 2017 US Army Research Laboratory Cloud Migration Experiment Configuration...and Results by Michael De Lucia Computational and Information Sciences Directorate, ARL Justin Wray and Steven S Collmann ICF International

14 CFR 35.2 - Propeller configuration.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Propeller configuration. 35.2 Section 35.2... STANDARDS: PROPELLERS General § 35.2 Propeller configuration. The applicant must provide a list of all the... design of the propeller to be approved under § 21.31 of this chapter. [Amdt. No. 35-8, 73 FR 63346, Oct...

14 CFR 35.2 - Propeller configuration.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Propeller configuration. 35.2 Section 35.2... STANDARDS: PROPELLERS General § 35.2 Propeller configuration. The applicant must provide a list of all the... design of the propeller to be approved under § 21.31 of this chapter. [Amdt. No. 35-8, 73 FR 63346, Oct...

14 CFR 35.2 - Propeller configuration.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Propeller configuration. 35.2 Section 35.2... STANDARDS: PROPELLERS General § 35.2 Propeller configuration. The applicant must provide a list of all the... design of the propeller to be approved under § 21.31 of this chapter. [Amdt. 35-8, 73 FR 63346, Oct. 24...

14 CFR 35.2 - Propeller configuration.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Propeller configuration. 35.2 Section 35.2... STANDARDS: PROPELLERS General § 35.2 Propeller configuration. The applicant must provide a list of all the... design of the propeller to be approved under § 21.31 of this chapter. [Amdt. 35-8, 73 FR 63346, Oct. 24...

14 CFR 35.2 - Propeller configuration.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Propeller configuration. 35.2 Section 35.2... STANDARDS: PROPELLERS General § 35.2 Propeller configuration. The applicant must provide a list of all the... design of the propeller to be approved under § 21.31 of this chapter. [Amdt. 35-8, 73 FR 63346, Oct. 24...

Status Configurations, Military Service and Higher Education

PubMed Central

Wang, Lin; Elder, Glen H.; Spence, Naomi J.

2012-01-01

The U.S. Armed Forces offer educational and training benefits as incentives for service. This study investigates the influence of status configurations on military enlistment and their link to greater educational opportunity. Three statuses (socioeconomic status of origin, cognitive ability and academic performance) have particular relevance for life course options. We hypothesize that young men with inconsistent statuses are more likely to enlist than men with consistent status profiles, and that military service improves access to college for certain configurations. Analyses of the National Longitudinal Study of Adolescent Health (Add Health) show (1. that several status configurations markedly increased the likelihood of military enlistment and (2. within status configurations, recruits were generally more likely to enroll in higher education than nonveterans, with associate degrees being more likely. PMID:24511161

Testing Predictions of the Interactive Activation Model in Recovery from Aphasia after Treatment

ERIC Educational Resources Information Center

Jokel, Regina; Rochon, Elizabeth; Leonard, Carol

2004-01-01

This paper presents preliminary results of pre- and post-treatment error analysis from an aphasic patient with anomia. The Interactive Activation (IA) model of word production (Dell, Schwartz, Martin, Saffran, & Gagnon, 1997) is utilized to make predictions about the anticipated changes on a picture naming task and to explain emerging patterns.…

Aquarius main structure configuration

NASA Astrophysics Data System (ADS)

Eremenko, A.

The Aquarius/SAC-D Observatory is a joint US-Argentine mission to map the salinity at the ocean surface. This information is critical to improving our understanding of two major components of Earth's climate system - the water cycle and ocean circulation. By measuring ocean salinity from space, the Aquarius/SAC-D Mission will provide new insights into how the massive natural exchange of freshwater between the ocean, atmosphere and sea ice influences ocean circulation, weather and climate. Aquarius is the primary instrument on the SAC-D spacecraft. It consists of a Passive Microwave Radiometer to detect the surface emission that is used to obtain salinity and an Active Scatterometer to measure the ocean waves that affect the precision of the salinity measurement. The Aquarius Primary Structure houses instrument electronics, feed assemblies, and supports a deployable boom with a 2.5 m Reflector, and provides the structural interface to the SAC-D Spacecraft. The key challenge for the Aquarius main structure configuration is to satisfy the needs of component accommodations, ensuring that the instrument can meet all operational, pointing, environmental, and launch vehicle requirements. This paper describes the evolution of the Aquarius main structure configuration, the challenges of balancing the conflicting requirements, and the major configuration driving decisions and compromises.

Aquarius Main Structure Configuration

NASA Technical Reports Server (NTRS)

Eremenko, Alexander

2012-01-01

The Aquarius/SAC-D Observatory is a joint US-Argentine mission to map the salinity at the ocean surface. This information is critical to improving our understanding of two major components of Earth's climate system - the water cycle and ocean circulation. By measuring ocean salinity from space, the Aquarius/SAC-D Mission will provide new insights into how the massive natural exchange of freshwater between the ocean, atmosphere and sea ice influences ocean circulation, weather and climate. Aquarius is the primary instrument on the SAC-D spacecraft. It consists of a Passive Microwave Radiometer to detect the surface emission that is used to obtain salinity and an Active Scatterometer to measure the ocean waves that affect the precision of the salinity measurement. The Aquarius Primary Structure houses instrument electronics, feed assemblies, and supports a deployable boom with a 2.5 m Reflector, and provides the structural interface to the SAC-D Spacecraft. The key challenge for the Aquarius main structure configuration is to satisfy the needs of component accommodations, ensuring that the instrument can meet all operational, pointing, environmental, and launch vehicle requirements. This paper describes the evolution of the Aquarius main structure configuration, the challenges of balancing the conflicting requirements, and the major configuration driving decisions and compromises.

Combining symmetry breaking and restoration with configuration interaction: A highly accurate many-body scheme applied to the pairing Hamiltonian

NASA Astrophysics Data System (ADS)

Ripoche, J.; Lacroix, D.; Gambacurta, D.; Ebran, J.-P.; Duguet, T.

2017-01-01

Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei. In their best current level of implementation, their accuracy is of the order of a few percent error on the ground-state correlation energy. Recently implemented variants of these methods are operating a breakthrough in the description of medium-mass open-shell nuclei at a polynomial computational cost while putting state-of-the-art models of internucleon interactions to the test. Purpose: As progress in the design of internucleon interactions is made, and as questions one wishes to answer are refined in connection with increasingly available experimental data, further efforts must be made to tailor many-body methods that can reach an even higher precision for an even larger number of observable quantum states or nuclei. The objective of the present work is to contribute to such a quest by designing and testing a new many-body scheme. Methods: We formulate a truncated configuration-interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N -body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two- and four-quasiparticle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1 ) symmetry is optimized in the presence of the projected two- and four-quasiparticle excitations. This constitutes an extension of the so-called restricted variation after projection method in use within the frame of multireference energy density functional calculations. The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem. Results: By construction, the method reproduces exact results for N =2 and N =4 . For N =(8 ,16 ,20 ) , the error in the ground-state correlation energy is less than (0.006%, 0.1%, 0.15%) across the entire range of

Potential for Landing Gear Noise Reduction on Advanced Aircraft Configurations

NASA Technical Reports Server (NTRS)

Thomas, Russell H.; Nickol, Craig L.; Burley, Casey L.; Guo, Yueping

2016-01-01

The potential of significantly reducing aircraft landing gear noise is explored for aircraft configurations with engines installed above the wings or the fuselage. An innovative concept is studied that does not alter the main gear assembly itself but does shorten the main strut and integrates the gear in pods whose interior surfaces are treated with acoustic liner. The concept is meant to achieve maximum noise reduction so that main landing gears can be eliminated as a major source of airframe noise. By applying this concept to an aircraft configuration with 2025 entry-into-service technology levels, it is shown that compared to noise levels of current technology, the main gear noise can be reduced by 10 EPNL dB, bringing the main gear noise close to a floor established by other components such as the nose gear. The assessment of the noise reduction potential accounts for design features for the advanced aircraft configuration and includes the effects of local flow velocity in and around the pods, gear noise reflection from the airframe, and reflection and attenuation from acoustic liner treatment on pod surfaces and doors. A technical roadmap for maturing this concept is discussed, and the possible drag increase at cruise due to the addition of the pods is identified as a challenge, which needs to be quantified and minimized possibly with the combination of detailed design and application of drag reduction technologies.

Dynamic Airspace Configuration

NASA Technical Reports Server (NTRS)

Bloem, Michael J.

2014-01-01

In air traffic management systems, airspace is partitioned into regions in part to distribute the tasks associated with managing air traffic among different systems and people. These regions, as well as the systems and people allocated to each, are changed dynamically so that air traffic can be safely and efficiently managed. It is expected that new air traffic control systems will enable greater flexibility in how airspace is partitioned and how resources are allocated to airspace regions. In this talk, I will begin by providing an overview of some previous work and open questions in Dynamic Airspace Configuration research, which is concerned with how to partition airspace and assign resources to regions of airspace. For example, I will introduce airspace partitioning algorithms based on clustering, integer programming optimization, and computational geometry. I will conclude by discussing the development of a tablet-based tool that is intended to help air traffic controller supervisors configure airspace and controllers in current operations.

autokonf - A Configuration Script Generator Implemented in Perl

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

Reus, J F

This paper discusses configuration scripts in general and the scripting language issues involved. A brief description of GNU autoconf is provided along with a contrasting overview of autokonf, a configuration script generator implemented in Perl, whose macros are implemented in Perl, generating a configuration script in Perl. It is very portable, easily extensible, and readily mastered.

SIM Configuration Evolution

NASA Technical Reports Server (NTRS)

Aaron, Kim M.

2000-01-01

The Space Interferometry Mission (SIM) is a space-based 10 m baseline Michelson interferometer. Planned for launch in 2005 aboard a Delta III launch vehicle, or equivalent, its primary objective is to measure the positions of stars and other celestial objects with an unprecedented accuracy of 4 micro arc seconds. With such an instrument, tremendous advancement can be expected in our understanding of stellar and galactic dynamics. Using triangulation from opposite sides of the orbit around the sun (i.e. by using parallax) one can measure the distance to any observable object in our galaxy. By directly measuring the orbital wobble of nearby stars, the mass and orbit of planets can be determined over a wide range of parameters. The distribution of velocity within nearby galaxies will be measurable. Observations of these and other objects will improve the calibration of distance estimators by more than an order of magnitude. This will permit a much better determination of the Hubble Constant as well as improving our overall understanding of the evolution of the universe. SIM has undergone several transformations, especially over the past year and a half since the start of Phase A. During this phase of a project, it is desirable to perform system-level trade studies, so the substantial evolution of the design that has occurred is quite appropriate. Part of the trade-off process has addressed two major underlying architectures: SIM Classic; and Son of SIM. The difference between these two architectures is related to the overall arrangement of the optical elements and the associated metrology system. Several different configurations have been developed for each architecture. Each configuration is the result of design choices that are influenced by many competing considerations. Some of the more important aspects will be discussed. The Space Interferometry Mission has some extremely challenging goals: millikelvin thermal stability, nanometer stabilization of optics

Robust design of configurations and parameters of adaptable products

NASA Astrophysics Data System (ADS)

Zhang, Jian; Chen, Yongliang; Xue, Deyi; Gu, Peihua

2014-03-01

An adaptable product can satisfy different customer requirements by changing its configuration and parameter values during the operation stage. Design of adaptable products aims at reducing the environment impact through replacement of multiple different products with single adaptable ones. Due to the complex architecture, multiple functional requirements, and changes of product configurations and parameter values in operation, impact of uncertainties to the functional performance measures needs to be considered in design of adaptable products. In this paper, a robust design approach is introduced to identify the optimal design configuration and parameters of an adaptable product whose functional performance measures are the least sensitive to uncertainties. An adaptable product in this paper is modeled by both configurations and parameters. At the configuration level, methods to model different product configuration candidates in design and different product configuration states in operation to satisfy design requirements are introduced. At the parameter level, four types of product/operating parameters and relations among these parameters are discussed. A two-level optimization approach is developed to identify the optimal design configuration and its parameter values of the adaptable product. A case study is implemented to illustrate the effectiveness of the newly developed robust adaptable design method.

Configural learning in contextual cuing of visual search.

PubMed

Beesley, Tom; Vadillo, Miguel A; Pearson, Daniel; Shanks, David R

2016-08-01

Two experiments were conducted to explore the role of configural representations in contextual cuing of visual search. Repeating patterns of distractors (contexts) were trained incidentally as predictive of the target location. Training participants with repeating contexts of consistent configurations led to stronger contextual cuing than when participants were trained with contexts of inconsistent configurations. Computational simulations with an elemental associative learning model of contextual cuing demonstrated that purely elemental representations could not account for the results. However, a configural model of associative learning was able to simulate the ordinal pattern of data. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

The self-consistent multiparticle-multihole configuration mixing. Motivations, state of the art and perspectives

NASA Astrophysics Data System (ADS)

Pillet, N.; Robin, C.; Dupuis, M.; Hupin, G.; Berger, J.-F.

2017-03-01

The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ˜ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed.

Effects of the measurement configuration in GPR prospecting

NASA Astrophysics Data System (ADS)

Persico, Raffaele; Soldovieri, Francesco

2017-04-01

The measurement configuration is an issue of great interest in problems of inverse scattering in general, and in particular in problems regarding GPR data. In particular, the measurement configuration has an influence on the amount of retrievable information [1-2] and can be a way to achieve an intrinsic two dimensional filtering of the data [3], possibly accounting for the characteristics of the exploited antennas too [4]. However, no filter is able to erase exactly the undesired contribution to the comprehensive signal while leaving unperturbed the useful part of the gathered datum. In other word, any filtering of the data (included those implicitly imposed through the measurement configuration) has some price in terms of loss or distortion of the received information, and therefore it has to be applied only when needed and only at the right degree of intensity. In particular, differential measurement configurations have been introduced in the last few years, especially with interest in the field of detection of UXO [5-6]. The filtering effects in some differential configuration are not immediately understood, but need some deep reasoning. In particular, the theory of the diffraction tomography, allows to quantify the retrievable spatial frequencies under the measurement configuration at hand, and so allows to quantify the filtering effect of the differential configurations. Examples will be shown at the conference, regarding both a horizontal and a vertical differential configuration. References [1] R. Persico, R. Bernini, F. Soldovieri, "The role of the measurement configuration in inverse scattering from buried objects under the Born approximation", IEEE Trans. On Antennas and Prop., vol. 53, n. 6, pp. 1875-1886, June 2005. [2] R. Persico, "On the role of measurement Configuration in Contactless GPR data Processing by Means of Linear Inverse Scattering, IEEE Trans. On Antennas and Prop AP, Vol. 54 n. 7 p. 2062-2071, July 2006. [3] R. Persico, F. Soldovieri

Automatization of hardware configuration for plasma diagnostic system

NASA Astrophysics Data System (ADS)

Wojenski, A.; Pozniak, K. T.; Kasprowicz, G.; Kolasinski, P.; Krawczyk, R. D.; Zabolotny, W.; Linczuk, P.; Chernyshova, M.; Czarski, T.; Malinowski, K.

2016-09-01

Soft X-ray plasma measurement systems are mostly multi-channel, high performance systems. In case of the modular construction it is necessary to perform sophisticated system discovery in parallel with automatic system configuration. In the paper the structure of the modular system designed for tokamak plasma soft X-ray measurements is described. The concept of the system discovery and further automatic configuration is also presented. FCS application (FMC/ FPGA Configuration Software) is used for running sophisticated system setup with automatic verification of proper configuration. In order to provide flexibility of further system configurations (e.g. user setup), common communication interface is also described. The approach presented here is related to the automatic system firmware building presented in previous papers. Modular construction and multichannel measurements are key requirement in term of SXR diagnostics with use of GEM detectors.

Techno-economic analysis of biofuel production considering logistic configurations.

PubMed

Li, Qi; Hu, Guiping

2016-04-01

In the study, a techno-economic analysis method considering logistic configurations is proposed. The economic feasibility of a low temperature biomass gasification pathway and an integrated pathway with fast pyrolysis and bio-oil gasification are evaluated and compared with the proposed method in Iowa. The results show that both pathways are profitable, biomass gasification pathway could achieve an Internal Rate of Return (IRR) of 10.00% by building a single biorefinery and integrated bio-oil gasification pathway could achieve an IRR of 3.32% by applying decentralized supply chain structure. A Monte-Carlo simulation considering interactions among parameters is also proposed and conducted, which indicates that both pathways are at high risk currently. Copyright © 2016 Elsevier Ltd. All rights reserved.

System for Configuring Modular Telemetry Transponders

NASA Technical Reports Server (NTRS)

Varnavas, Kosta A. (Inventor); Sims, William Herbert, III (Inventor)

2014-01-01

A system for configuring telemetry transponder cards uses a database of error checking protocol data structures, each containing data to implement at least one CCSDS protocol algorithm. Using a user interface, a user selects at least one telemetry specific error checking protocol from the database. A compiler configures an FPGA with the data from the data structures to implement the error checking protocol.

PROGRAM VSAERO: A computer program for calculating the non-linear aerodynamic characteristics of arbitrary configurations: User's manual

NASA Technical Reports Server (NTRS)

Maskew, B.

1982-01-01

VSAERO is a computer program used to predict the nonlinear aerodynamic characteristics of arbitrary three-dimensional configurations in subsonic flow. Nonlinear effects of vortex separation and vortex surface interaction are treated in an iterative wake-shape calculation procedure, while the effects of viscosity are treated in an iterative loop coupling potential-flow and integral boundary-layer calculations. The program employs a surface singularity panel method using quadrilateral panels on which doublet and source singularities are distributed in a piecewise constant form. This user's manual provides a brief overview of the mathematical model, instructions for configuration modeling and a description of the input and output data. A listing of a sample case is included.

The MIRTE Experimental Program: An Opportunity to Test Structural Materials in Various Configurations in Thermal Energy Spectrum

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

Leclaire, Nicolas; Le Dauphin, Francois-Xavier; Duhamel, Isabelle

2014-11-04

The MIRTE (Materials in Interacting and Reflecting configurations, all Thicknesses) program was established to answer the needs of criticality safety practitioners in terms of experimental validation of structural materials and to possibly contribute to nuclear data improvement, which ultimately supports reactor safety analysis as well. MIRTE took the shape of a collaboration between the AREVA and ANDRA French industrialists and a noncommercial international funding partner such as the U.S. Department of Energy. The aim of this paper is to present the configurations of the MIRTE 1 and MIRTE 2 programs and to highlight the results of the titanium experiments recentlymore » published in the International Handbook of Evaluated Criticality Safety Benchmark Experiments.« less

Oblique wing transonic transport configuration development

NASA Technical Reports Server (NTRS)

1977-01-01

Studies of transport aircraft designed for boom-free supersonic flight show the variable sweep oblique wing to be the most efficient configuration for flight at low supersonic speeds. Use of this concept leads to a configuration that is lighter, quieter, and more fuel efficient than symmetric aircraft designed for the same mission. Aerodynamic structural, weight, aeroelastic and flight control studies show the oblique wing concept to be technically feasible. Investigations are reported for wing planform and thickness, pivot design and weight estimation, engine cycle (bypass ratio), and climb, descent and reserve fuel. Results are incorporated into a final configuration. Performance, weight, and balance characteristics are evaluated. Flight control requirements are reviewed, and areas in which further research is needed are identified.

Energy Landscape of All-Atom Protein-Protein Interactions Revealed by Multiscale Enhanced Sampling

PubMed Central

Moritsugu, Kei; Terada, Tohru; Kidera, Akinori

2014-01-01

Protein-protein interactions are regulated by a subtle balance of complicated atomic interactions and solvation at the interface. To understand such an elusive phenomenon, it is necessary to thoroughly survey the large configurational space from the stable complex structure to the dissociated states using the all-atom model in explicit solvent and to delineate the energy landscape of protein-protein interactions. In this study, we carried out a multiscale enhanced sampling (MSES) simulation of the formation of a barnase-barstar complex, which is a protein complex characterized by an extraordinary tight and fast binding, to determine the energy landscape of atomistic protein-protein interactions. The MSES adopts a multicopy and multiscale scheme to enable for the enhanced sampling of the all-atom model of large proteins including explicit solvent. During the 100-ns MSES simulation of the barnase-barstar system, we observed the association-dissociation processes of the atomistic protein complex in solution several times, which contained not only the native complex structure but also fully non-native configurations. The sampled distributions suggest that a large variety of non-native states went downhill to the stable complex structure, like a fast folding on a funnel-like potential. This funnel landscape is attributed to dominant configurations in the early stage of the association process characterized by near-native orientations, which will accelerate the native inter-molecular interactions. These configurations are guided mostly by the shape complementarity between barnase and barstar, and lead to the fast formation of the final complex structure along the downhill energy landscape. PMID:25340714

Models of S/π interactions in protein structures: Comparison of the H2S–benzene complex with PDB data

PubMed Central

Ringer, Ashley L.; Senenko, Anastasia; Sherrill, C. David

2007-01-01

S/π interactions are prevalent in biochemistry and play an important role in protein folding and stabilization. Geometries of cysteine/aromatic interactions found in crystal structures from the Brookhaven Protein Data Bank (PDB) are analyzed and compared with the equilibrium configurations predicted by high-level quantum mechanical results for the H2S–benzene complex. A correlation is observed between the energetically favorable configurations on the quantum mechanical potential energy surface of the H2S–benzene model and the cysteine/aromatic configurations most frequently found in crystal structures of the PDB. In contrast to some previous PDB analyses, configurations with the sulfur over the aromatic ring are found to be the most important. Our results suggest that accurate quantum computations on models of noncovalent interactions may be helpful in understanding the structures of proteins and other complex systems. PMID:17766371

Interaction of silicene with amino acid analogues—from physical to chemical adsorption in gas and solvated phases

NASA Astrophysics Data System (ADS)

Jagvaral, Yesukhei; He, Haiying; Pandey, Ravindra

2018-01-01

Silicene is an emerging 2D material, and an understanding of its interaction with amino acids, the basic building blocks of protein, is of fundamental importance. In this paper, we investigate the nature of adsorption of amino-acid analogues on silicene employing density functional theory and an implicit solvation model. Amino acid analogues are defined as CH3-R molecules, where R is the functional group of the amino acid side chain. The calculated results find three distinct groups within the amino-acid analogues considered: (i) group I, which includes MeCH3 and MeSH, interacts with silicene via the van der Waals dispersive terms leading to physisorbed configurations; (ii) group II strongly interacts with silicene forming Si-O/N chemical bonds in the chemisorbed configurations; and (iii) group III, which consists of the phenyl group, interacts with silicene via π-π interactions leading to physisorbed configurations. The results show that the lateral chains of the amino acids intrinsically determine the interactions between protein and silicene at the interface under the given physiological conditions.

Stability, diffusion and interactions of nonlinear excitations in a many body system

NASA Astrophysics Data System (ADS)

Coste, Christophe; Jean, Michel Saint; Dessup, Tommy

2017-04-01

When repelling particles are confined in a quasi-one-dimensional trap by a transverse potential, a configurational phase transition happens. All particles are aligned along the trap axis at large confinement, but below a critical transverse confinement they adopt a staggered row configuration (zigzag phase). This zigzag transition is a subcritical pitchfork bifurcation in extended systems and in systems with cyclic boundary conditions in the longitudinal direction. Among many evidences, phase coexistence is exhibited by localized nonlinear patterns made of a zigzag phase embedded in otherwise aligned particles. We give the normal form at the bifurcation and we show that these patterns can be described as solitary wave envelopes that we call bubbles. They are stable in a large temperature range and can diffuse as quasi-particles, with a diffusion coefficient that may be deduced from the normal form. The potential energy of a bubble is found to be lower than that of the homogeneous bifurcated phase, which explains their stability. We observe also metastable states, that are pairs of solitary wave envelopes which spontaneously evolve toward a stable single bubble. We evidence a strong effect of the discreteness of the underlying particles system and introduce the concept of topological frustration of a bubble pair. A configuration is frustrated when the particles between the two bubbles are not organized in a modulated staggered row. For a nonfrustrated (NF) bubble pair configuration, the bubbles interaction is attractive so that the bubbles come closer and eventually merge as a single bubble. In contrast, the bubbles interaction is found to be repulsive for a frustrated (F) configuration. We describe a model of interacting solitary wave that provides all qualitative characteristics of the interaction force: it is attractive for NF-systems, repulsive for F-systems, and decreases exponentially with the bubbles distance.

47 CFR 22.923 - Cellular system configuration.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 47 Telecommunication 2 2013-10-01 2013-10-01 false Cellular system configuration. 22.923 Section 22.923 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES PUBLIC MOBILE SERVICES Cellular Radiotelephone Service § 22.923 Cellular system configuration. Mobile stations...

47 CFR 22.923 - Cellular system configuration.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 47 Telecommunication 2 2014-10-01 2014-10-01 false Cellular system configuration. 22.923 Section 22.923 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES PUBLIC MOBILE SERVICES Cellular Radiotelephone Service § 22.923 Cellular system configuration. Mobile stations...

Distinct Adsorption Configurations and Self-Assembly Characteristics of Fibrinogen on Chemically Uniform and Alternating Surfaces including Block Copolymer Nanodomains

PubMed Central

2015-01-01

Understanding protein–surface interactions is crucial to solid-state biomedical applications whose functionality is directly correlated with the precise control of the adsorption configuration, surface packing, loading density, and bioactivity of protein molecules. Because of the small dimensions and highly amphiphilic nature of proteins, investigation of protein adsorption performed on nanoscale topology can shed light on subprotein-level interaction preferences. In this study, we examine the adsorption and assembly behavior of a highly elongated protein, fibrinogen, on both chemically uniform (as-is and buffered HF-treated SiO2/Si, and homopolymers of polystyrene and poly(methyl methacrylate)) and varying (polystyrene-block-poly(methyl methacrylate)) surfaces. By focusing on high-resolution imaging of individual protein molecules whose configurations are influenced by protein–surface rather than protein–protein interactions, fibrinogen conformations characteristic to each surface are identified and statistically analyzed for structural similarities/differences in key protein domains. By exploiting block copolymer nanodomains whose repeat distance is commensurate with the length of the individual protein, we determine that fibrinogen exhibits a more neutral tendency for interaction with both polystyrene and poly(methyl methacrylate) blocks relative to the case of common globular proteins. Factors affecting fibrinogen–polymer interactions are discussed in terms of hydrophobic and electrostatic interactions. In addition, assembly and packing attributes of fibrinogen are determined at different loading conditions. Primary orientations of fibrinogen and its rearrangements with respect to the underlying diblock nanodomains associated with different surface coverage are explained by pertinent protein interaction mechanisms. On the basis of two-dimensional stacking behavior, a protein assembly model is proposed for the formation of an extended fibrinogen network

Root anatomy and canal configuration of the permanent mandibular first molar: a systematic review.

PubMed

de Pablo, Oliver Valencia; Estevez, Roberto; Péix Sánchez, Manuel; Heilborn, Carlos; Cohenca, Nestor

2010-12-01

The main goal of endodontic therapy is to prevent or heal apical periodontitis. However, root canal anatomy might present a clinical challenge directly related to the treatment outcome. The purpose of this study was to review published literature related to root anatomy and root canal configuration of the permanent mandibular first molar. An exhaustive search was undertaken to identify published literature related to the root anatomy and root canal morphology of the permanent mandibular first molar by using key words. The search of the MEDLINE database included all publications from 1966-May 2010. Selected articles were then obtained and reviewed. Data evaluated and summarized in the data sheet included methodology, population, number of teeth per study (power), number of root canals, type of root canal configuration, and identification of number of apical foramina. Forty-one studies were identified including a total of 18,781 teeth. The incidence of a third root was 13% and was strongly correlated with the ethnicity of the studied population. Three canals were present in 61.3%, 4 canals in 35.7%, and 5 canals in approximately 1%. Root canal configuration of the mesial root revealed 2 canals in 94.4% and 3 canals in 2.3%. The most common canal system configuration was Vertucci type IV (52.3%), followed by type II (35%). Root canal configuration of the distal root revealed type I configuration in 62.7%, followed by types II (14.5%) and IV (12.4%). The presence of isthmus communications averaged 54.8% on the mesial and 20.2% on the distal root. The number of roots on the mandibular first molar is directly related to ethnicity. Root canal morphology and configuration might present the clinician with a complex anatomy requiring more diagnostic approaches, access modifications, and clinical skills to successfully localize, negotiate, disinfect, and seal the root canal system. Crown Copyright © 2010. Published by Elsevier Inc. All rights reserved.

Group parent-child interaction therapy: A randomized control trial for the treatment of conduct problems in young children.

PubMed

Niec, Larissa N; Barnett, Miya L; Prewett, Matthew S; Shanley Chatham, Jenelle R

2016-08-01

Although efficacious interventions exist for childhood conduct problems, a majority of families in need of services do not receive them. To address problems of treatment access and adherence, innovative adaptations of current interventions are needed. This randomized control trial investigated the relative efficacy of a novel format of parent-child interaction therapy (PCIT), a treatment for young children with conduct problems. Eighty-one families with 3- to 6-year-old children (71.6% boys, 85.2% White) with diagnoses of oppositional defiant or conduct disorder were randomized to individual PCIT (n = 42) or the novel format, Group PCIT. Parents completed standardized measures of children's conduct problems, parenting stress, and social support at intake, posttreatment, and 6-month follow-up. Therapist ratings, parent attendance, and homework completion provided measures of treatment adherence. Throughout treatment, parenting skills were assessed using the Dyadic Parent-Child Interaction Coding System. Parents in both group and individual PCIT reported significant improvements from intake to posttreatment and follow-up in their children's conduct problems and adaptive functioning, as well as significant decreases in parenting stress. Parents in both treatment conditions also showed significant improvements in their parenting skills. There were no interactions between time and treatment format. Contrary to expectation, parents in Group PCIT did not experience greater social support or treatment adherence. Group PCIT was not inferior to individual PCIT and may be a valuable format to reach more families in need of services. Future work should explore the efficiency and sustainability of Group PCIT in community settings. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Group Parent-Child Interaction Therapy: A Randomized Control Trial for the Treatment of Conduct Problems in Young Children

PubMed Central

Niec, Larissa N.; Barnett, Miya L.; Prewett, Matthew S.; Shanley, Jenelle

2016-01-01

Objective Although efficacious interventions exist for childhood conduct problems, a majority of families in need of services do not receive them. To address problems of treatment access and adherence, innovative adaptations of current interventions are needed. This randomized control trial investigated the relative efficacy of a novel format of parent-child interaction therapy (PCIT), a treatment for young children with conduct problems. Methods Eighty-one families with three- to six-year-old children (71.6% male; 85.2% Caucasian) with diagnoses of oppositional defiant or conduct disorder were randomized to individual PCIT (n = 42) or the novel format, group PCIT. Parents completed standardized measures of children’s conduct problems, parenting stress, and social support at intake, posttreatment, and six-month follow-up. Therapist ratings, parent attendance, and homework completion provided measures of treatment adherence. Throughout treatment, parenting skills were assessed using the Dyadic Parent-Child Interaction Coding System. Results Parents in both group and individual PCIT reported significant improvements from intake to posttreatment and follow-up in their children’s conduct problems and adaptive functioning, as well as significant decreases in parenting stress. Parents in both treatment conditions also showed significant improvements in their parenting skills. There were no interactions between time and treatment format. Contrary to expectation, parents in group PCIT did not experience greater social support or treatment adherence. Conclusions Group PCIT was not inferior to individual PCIT and may be a valuable format to reach more families in need of services. Future work should explore the efficiency and sustainability of group PCIT in community settings. PMID:27018531

Image guided IMRT dosimetry using anatomy specific MOSFET configurations

PubMed Central

Norrlinger, Bern; Heaton, Robert; Islam, Mohammad

2008-01-01

We have investigated the feasibility of using a set of multiple MOSFETs in conjunction with the mobileMOSFET wireless dosimetry system, to perform a comprehensive and efficient quality assurance (QA) of IMRT plans. Anatomy specific MOSFET configurations incorporating 5 MOSFETs have been developed for a specially designed IMRT dosimetry phantom. Kilovoltage cone beam computed tomography (kV CBCT) imaging was used to increase the positional precision and accuracy of the detectors and phantom, and so minimize dosimetric uncertainties in high dose gradient regions. The effectiveness of the MOSFET based dose measurements was evaluated by comparing the corresponding doses measured by an ion chamber. For 20 head and neck IMRT plans the agreement between the MOSFET and ionization chamber dose measurements was found to be within −0.26±0.88% and 0.06±1.94% (1σ) for measurement points in the high dose and low dose respectively. A precision of 1 mm in detector positioning was achieved by using the X‐Ray Volume Imaging (XVI) kV CBCT system available with the Elekta Synergy Linear Accelerator. Using the anatomy specific MOSFET configurations, simultaneous measurements were made at five strategically located points covering high dose and low dose regions. The agreement between measurements and calculated doses by the treatment planning system for head and neck and prostate IMRT plans was found to be within 0.47±2.45%. The results indicate that a cylindrical phantom incorporating multiple MOSFET detectors arranged in an anatomy specific configuration, in conjunction with image guidance, can be utilized to perform a comprehensive and efficient quality assurance of IMRT plans. PACS number: 87.55.Qr

Features and flaws of a contact interaction treatment of the kaon

NASA Astrophysics Data System (ADS)

Chen, Chen; Chang, Lei; Roberts, Craig D.; Schmidt, Sebastian M.; Wan, Shaolong; Wilson, David J.

2013-04-01

Elastic and semileptonic transition form factors for the kaon and pion are calculated using the leading order in a global-symmetry-preserving truncation of the Dyson-Schwinger equations and a momentum-independent form for the associated kernels in the gap and Bethe-Salpeter equations. The computed form factors are compared both with those obtained using the same truncation but an interaction that preserves the one-loop renormalization-group behavior of QCD and with data. The comparisons show that in connection with observables revealed by probes with |Q2|≲M2, where M≈0.4GeV is an infrared value of the dressed-quark mass, results obtained using a symmetry-preserving regularization of the contact interaction are not realistically distinguishable from those produced by more sophisticated kernels, and available data on kaon form factors do not extend into the domain whereupon one could distinguish among the interactions. The situation differs if one includes the domain Q2>M2. Thereupon, a fully consistent treatment of the contact interaction produces form factors that are typically harder than those obtained with QCD renormalization-group-improved kernels. Among other things also described are a Ward identity for the inhomogeneous scalar vertex, similarity between the charge distribution of a dressed u quark in the K+ and that of the dressed u quark in the π+, and reflections upon the point whereat one might begin to see perturbative behavior in the pion form factor. Interpolations of the form factors are provided, which should assist in working to chart the interaction between light quarks by explicating the impact on hadron properties of differing assumptions about the behavior of the Bethe-Salpeter kernel.

Measuring treatment process in cognitive-behavioral and interactional group therapies for adolescent substance abusers.

PubMed

Kaminer, Y; Blitz, C; Burleson, J A; Kadden, R M; Rounsaville, B J

1998-07-01

The state of the art for treatment efficacy studies now requires manual guided treatments and tests of therapist adherence. This report provides findings regarding adherence assessment of therapists participating in an investigation of treatment matching in adolescent substance abusers. The Group Sessions Rating Scale (GSRS), a group-therapy process measure, was studied to determine its appropriateness for assessing group treatment of adolescents with a) substance use disorders (SUD), b) interrater reliability, c) internal consistency, and d) ability to discriminate the active ingredients of cognitive-behavioral therapy (CBT) from interactional therapy (IT). Interrater reliabilities were moderate to high, with those for CBT generally higher than those for IT. Internal consistency of CBT items was moderate, whereas those of IT were moderately high. Discriminability between the two treatment modalities was high. The frequency of active ingredients was generally therapy-specific: high for the relevant and low for the nonrelevant therapeutic modality items. The GSRS was found to be effective in the measurement of treatment process in adolescents with SUD.

40 CFR 205.157-3 - Configuration identification.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 25 2011-07-01 2011-07-01 false Configuration identification. 205.157-3 Section 205.157-3 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) NOISE ABATEMENT PROGRAMS TRANSPORTATION EQUIPMENT NOISE EMISSION CONTROLS Motorcycles § 205.157-3 Configuration...

40 CFR 205.157-3 - Configuration identification.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Configuration identification. 205.157-3 Section 205.157-3 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) NOISE ABATEMENT PROGRAMS TRANSPORTATION EQUIPMENT NOISE EMISSION CONTROLS Motorcycles § 205.157-3 Configuration...

Interaction of Human Enteric Viruses with Microbial Compounds: Implication for Virus Persistence and Disinfection Treatments.

PubMed

Waldman, Prunelle; Meseguer, Alba; Lucas, Françoise; Moulin, Laurent; Wurtzer, Sébastien

2017-12-05

Although the interaction between phages and bacteria has already been well described, it only recently emerged that human viruses also interact with bacteria in the mammalian gut. We studied whether this interaction could occur in tap water and thus confer enteric viruses protection against temperature and the classical disinfection treatments used in drinking water production. We demonstrated that the addition of lipopolysaccharide or peptidoglycan of bacterial origin to enterovirus provides thermal protection through stabilization of the viral capsid. This interaction plays a role when viruses are exposed to disinfection that targets the capsid, but less so when the virus genome is directly targeted. The interaction seems to be serotype-specific, suggesting that the capsid protein sequence could be important. The protection is linked to a direct association between viral particles and bacterial compounds as observed by microscopy. These results show that bacterial compounds present in the environment can affect virus inactivation.

Molecular simulations of the pairwise interaction of monoclonal antibodies.

PubMed

Lapelosa, Mauro; Patapoff, Thomas W; Zarraga, Isidro E

2014-11-20

Molecular simulations are employed to compute the free energy of pairwise monoclonal antibodies (mAbs) association using a conformational sampling algorithm with a scoring function. The work reported here is aimed at investigating the mAb-mAb association driven by weak interactions with a computational method capable of predicting experimental observations of low binding affinity. The simulations are able to explore the free energy landscape. A steric interaction component, electrostatic interactions, and a nonpolar component of the free energy form the energy scoring function. Electrostatic interactions are calculated by solving the Poisson-Boltzmann equation. The nonpolar component is derived from the van der Waals interactions upon close contact of the protein surfaces. Two mAbs with similar IgG1 framework but with small sequence differences, mAb1 and mAb2, are considered for their different viscosity and propensity to form a weak interacting dimer. mAb1 presents favorable free energy of association at pH 6 with 15 mM of ion concentration reproducing experimental trends of high viscosity and dimer formation at high concentration. Free energy landscape and minimum free energy configurations of the dimer, as well as the second virial coefficient (B22) values are calculated. The energy distributions for mAb1 are obtained, and the most probable configurations are seen to be consistent with experimental measurements. In contrast, mAb2 shows an unfavorable average free energy at the same buffer conditions due to poor electrostatic complementarity, and reversible dimer configurations with favorable free energy are found to be unlikely. Finally, the simulations of the mAb association dynamics provide insights on the self-association responsible for bulk solution behavior and aggregation, which are important to the processing and the quality of biopharmaceuticals.

Assessing wild bees in perennial bioenergy landscapes: effects of bioenergy crop composition, landscape configuration, and bioenergy crop area

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

Graham, John B.; Nassauer, Joan I.; Currie, William S.

Wild bee populations are currently under threat, which has led to recent efforts to increase pollinator habitat in North America. Simultaneously, U.S. federal energy policies are beginning to encourage perennial bioenergy cropping (PBC) systems, which have the potential to support native bees. Our objective was to explore the potentially interactive effects of crop composition, total PBC area, and PBC patches in different landscape configurations. Using a spatially-explicit modeling approach, the Lonsdorf model, we simulated the impacts of three perennial bioenergy crops (PBC: willow, switchgrass, and prairie), three scenarios with different total PBC area (11.7%, 23.5% and 28.8% of agricultural landmore » converted to PBC) and two types of landscape configurations (PBC in clustered landscape patterns that represent realistic future configurations or in dispersed neutral landscape models) on a nest abundance index in an Illinois landscape. Our modeling results suggest that crop composition and PBC area are particularly important for bee nest abundance, whereas landscape configuration is associated with bee nest abundance at the local scale but less so at the regional scale. Moreover, strategies to enhance wild bee habitat should therefore emphasize the crop composition and amount of PBC.« less

Assessing wild bees in perennial bioenergy landscapes: effects of bioenergy crop composition, landscape configuration, and bioenergy crop area

DOE PAGES

Graham, John B.; Nassauer, Joan I.; Currie, William S.; ...

2017-03-25

Wild bee populations are currently under threat, which has led to recent efforts to increase pollinator habitat in North America. Simultaneously, U.S. federal energy policies are beginning to encourage perennial bioenergy cropping (PBC) systems, which have the potential to support native bees. Our objective was to explore the potentially interactive effects of crop composition, total PBC area, and PBC patches in different landscape configurations. Using a spatially-explicit modeling approach, the Lonsdorf model, we simulated the impacts of three perennial bioenergy crops (PBC: willow, switchgrass, and prairie), three scenarios with different total PBC area (11.7%, 23.5% and 28.8% of agricultural landmore » converted to PBC) and two types of landscape configurations (PBC in clustered landscape patterns that represent realistic future configurations or in dispersed neutral landscape models) on a nest abundance index in an Illinois landscape. Our modeling results suggest that crop composition and PBC area are particularly important for bee nest abundance, whereas landscape configuration is associated with bee nest abundance at the local scale but less so at the regional scale. Moreover, strategies to enhance wild bee habitat should therefore emphasize the crop composition and amount of PBC.« less

Transonic empirical configuration design process

NASA Technical Reports Server (NTRS)

Whitcomb, R. T.

1983-01-01

This lecture describes some of the experimental research pertaining to transonic configuration development conducted by the Transonic Aerodynamics Branch of the NASA Langley Research Center. Discussions are presented of the following: use of florescent oil films for the study of surface boundary layer flows; the severe effect of wind tunnel wall interference on the measured configuration drag rise near the speed of sound as determined by a comparison between wind tunnel and free air results; the development of a near sonic transport configuration incorporating a supercritical wing and an indented fuselage, designed on the basis of the area rule with a modification to account for the presence of local supersonic flow above the wing; a device for improving the transonic pitch up of swept wings with very little added drag at the cruise condition; a means for reducing the large transonic aerodynamic interference between the wing, fuselage, nacelle and pylon for a for a fuselage mounted nacelle having the inlet above the wing; and methods for reducing the transonic interference between flows over a winglet and the wing.

40 CFR 205.55-3 - Configuration identification.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Configuration identification. 205.55-3 Section 205.55-3 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) NOISE ABATEMENT PROGRAMS TRANSPORTATION EQUIPMENT NOISE EMISSION CONTROLS Medium and Heavy Trucks § 205.55-3 Configuration...

Pauli structures arising from confined particles interacting via a statistical potential

NASA Astrophysics Data System (ADS)

Batle, Josep; Ciftja, Orion; Farouk, Ahmed; Alkhambashi, Majid; Abdalla, Soliman

2017-09-01

There have been suggestions that the Pauli exclusion principle alone can lead a non-interacting (free) system of identical fermions to form crystalline structures dubbed Pauli crystals. Single-shot imaging experiments for the case of ultra-cold systems of free spin-polarized fermionic atoms in a two-dimensional harmonic trap appear to show geometric arrangements that cannot be characterized as Wigner crystals. This work explores this idea and considers a well-known approach that enables one to treat a quantum system of free fermions as a system of classical particles interacting with a statistical interaction potential. The model under consideration, though classical in nature, incorporates the quantum statistics by endowing the classical particles with an effective interaction potential. The reasonable expectation is that possible Pauli crystal features seen in experiments may manifest in this model that captures the correct quantum statistics as a first order correction. We use the Monte Carlo simulated annealing method to obtain the most stable configurations of finite two-dimensional systems of confined particles that interact with an appropriate statistical repulsion potential. We consider both an isotropic harmonic and a hard-wall confinement potential. Despite minor differences, the most stable configurations observed in our model correspond to the reported Pauli crystals in single-shot imaging experiments of free spin-polarized fermions in a harmonic trap. The crystalline configurations observed appear to be different from the expected classical Wigner crystal structures that would emerge should the confined classical particles had interacted with a pair-wise Coulomb repulsion.

Heavy-flavored tetraquark states with the Q Q Q ¯ Q ¯ configuration

NASA Astrophysics Data System (ADS)

Wu, Jing; Liu, Yan-Rui; Chen, Kan; Liu, Xiang; Zhu, Shi-Lin

2018-05-01

In the framework of the color-magnetic interaction, we systematically investigate the mass spectrum of the tetraquark states composed of four heavy quarks with the Q Q Q ¯Q ¯ configuration in this work. We also show their strong decay patterns. Stable or narrow states in the b b b ¯c ¯ and b c b ¯c ¯ systems are found to be possible. We hope the studies shall be helpful to the experimental search for heavy-full exotic tetraquark states.

Creation and Annihilation of Skyrmions in the Frustrated Magnets with Competing Exchange Interactions.

PubMed

Hu, Yong; Chi, Xiaodan; Li, Xuesi; Liu, Yan; Du, An

2017-11-22

In triangular-lattice magnets, the coexistence of third-neighbor antiferromagnetic and nearest-neighbor ferromagnetic exchange interactions can induce rich magnetic phases including noncoplanar skyrmion crystals. Based on Monte Carlo simulation, we studied the dependence of magnetic phase transition on exchange interaction strength. Under the consideration of uniaxial anisotropy and magnetic field both perpendicular to the film plane, a large antiferromagnetic exchange interaction induces a high frustration. When the value of antiferromagnetic exchange interaction is one and a half times larger than the ferromagnetic one, a magnetic phase composed of canting spin stripes, never observed in the chiral magnets, forms. Interestingly, different canting spin stripes along three 120 degree propagation directions may coexist randomly in a magnetic phase, attesting that the canting spin stripes are three-fold degenerate states akin to helices and the multiple state of canting spin stripes is a circular configuration with zero skyrmion charge number. Moreover, skyrmions and antiskyrmions can be observed simultaneously in the configuration at the low temperature nearly close to 0 K, and their configuration and diameter properties are discussed. Finally, the mechanisms of skyrmion creation and annihilation are properly interpreted by comparing exchange and Zeeman energy terms.

Configural approaches to temperament assessment: implications for predicting risk of unintentional injury in children.

PubMed

Berry, Jack W; Schwebel, David C

2009-10-01

This study used two configural approaches to understand how temperament factors (surgency/extraversion, negative affect, and effortful control) might predict child injury risk. In the first approach, clustering procedures were applied to trait dimensions to identify discrete personality prototypes. In the second approach, two- and three-way trait interactions were considered dimensionally in regression models predicting injury outcomes. Injury risk was assessed through four measures: lifetime prevalence of injuries requiring professional medical attention, scores on the Injury Behavior Checklist, and frequency and severity of injuries reported in a 2-week injury diary. In the prototype analysis, three temperament clusters were obtained, which resembled resilient, overcontrolled, and undercontrolled types found in previous research. Undercontrolled children had greater risk of injury than children in the other groups. In the dimensional interaction analyses, an interaction between surgency/extraversion and negative affect tended to predict injury, especially when children lacked capacity for effortful control.

Comparison of Rolling Moment Characteristics During Roll Oscillations for a Low and a High Aspect Ratio Configuration

NASA Technical Reports Server (NTRS)

Brandon, Jay M.; Foster, John V.; Shah, Gautam H.; Gato, William; Wilborn, James E.

2004-01-01

Improvements in testing and modeling of nonlinear and unsteady aerodynamic effects for flight dynamics predictions of vehicle performance is critical to enable the design and implementation of new, innovative vehicle concepts. Any configuration which exhibits significant flow separation, nonlinear aerodynamics, control interactions or attempts maneuvering through one or more conditions such as these is, at present, a challenge to test, model or predict flight dynamic responses prior to flight. Even in flight test experiments, adequate models are not available to study and characterize the complex nonlinear and time-dependent flow effects occurring during portions of the maneuvering envelope. Traditionally, airplane designs have been conducted to avoid these areas of the flight envelope. Better understanding and characterization of these flight regimes may not only reduce risk and cost of flight test development programs, but also may pave the way for exploitation of those characteristics that increase airplane capabilities. One of the hurdles is that the nonlinear/unsteady effects appear to be configuration dependent. This paper compares some of the dynamic aerodynamic stability characteristics of two very different configurations - representative of a fighter and a transport airplane - during dynamic body-axis roll wind tunnel tests. The fighter model shows significant effects of oscillation frequency which are not as apparent for the transport configuration.

The relationship between spatial configuration and functional connectivity of brain regions

PubMed Central

Woolrich, Mark W; Glasser, Matthew F; Robinson, Emma C; Beckmann, Christian F; Van Essen, David C

2018-01-01

Brain connectivity is often considered in terms of the communication between functionally distinct brain regions. Many studies have investigated the extent to which patterns of coupling strength between multiple neural populations relates to behaviour. For example, studies have used ‘functional connectivity fingerprints’ to characterise individuals' brain activity. Here, we investigate the extent to which the exact spatial arrangement of cortical regions interacts with measures of brain connectivity. We find that the shape and exact location of brain regions interact strongly with the modelling of brain connectivity, and present evidence that the spatial arrangement of functional regions is strongly predictive of non-imaging measures of behaviour and lifestyle. We believe that, in many cases, cross-subject variations in the spatial configuration of functional brain regions are being interpreted as changes in functional connectivity. Therefore, a better understanding of these effects is important when interpreting the relationship between functional imaging data and cognitive traits. PMID:29451491

The relationship between spatial configuration and functional connectivity of brain regions.

PubMed

Bijsterbosch, Janine Diane; Woolrich, Mark W; Glasser, Matthew F; Robinson, Emma C; Beckmann, Christian F; Van Essen, David C; Harrison, Samuel J; Smith, Stephen M

2018-02-16

Brain connectivity is often considered in terms of the communication between functionally distinct brain regions. Many studies have investigated the extent to which patterns of coupling strength between multiple neural populations relates to behaviour. For example, studies have used 'functional connectivity fingerprints' to characterise individuals' brain activity. Here, we investigate the extent to which the exact spatial arrangement of cortical regions interacts with measures of brain connectivity. We find that the shape and exact location of brain regions interact strongly with the modelling of brain connectivity, and present evidence that the spatial arrangement of functional regions is strongly predictive of non-imaging measures of behaviour and lifestyle. We believe that, in many cases, cross-subject variations in the spatial configuration of functional brain regions are being interpreted as changes in functional connectivity. Therefore, a better understanding of these effects is important when interpreting the relationship between functional imaging data and cognitive traits. © 2018, Bijsterbosch et al.

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

Experiments in interactive panoramic cinema

NASA Astrophysics Data System (ADS)