Effect of nonlinearity in hybrid kinetic Monte Carlo-continuum models.

PubMed

Balter, Ariel; Lin, Guang; Tartakovsky, Alexandre M

2012-01-01

Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a kinetic Monte Carlo (KMC) model for a surface to a finite-difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition-dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition-dissolution model including competitive adsorption, which leads to a nonlinear rate, and show that in this case the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.

Effect of Nonlinearity in Hybrid Kinetic Monte Carlo-Continuum Models

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

Balter, Ariel I.; Lin, Guang; Tartakovsky, Alexandre M.

2012-04-23

Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a KMC model for a surface to a finite difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and also show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition/dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition/dissolution model including competitive adsorption, which leadsmore » to a nonlinear rate, and show that, in this case, the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.« less

A continuum state variable theory to model the size-dependent surface energy of nanostructures.

PubMed

Jamshidian, Mostafa; Thamburaja, Prakash; Rabczuk, Timon

2015-10-14

We propose a continuum-based state variable theory to quantify the excess surface free energy density throughout a nanostructure. The size-dependent effect exhibited by nanoplates and spherical nanoparticles i.e. the reduction of surface energy with reducing nanostructure size is well-captured by our continuum state variable theory. Our constitutive theory is also able to predict the reducing energetic difference between the surface and interior (bulk) portions of a nanostructure with decreasing nanostructure size.

Coupling lattice Boltzmann and continuum equations for flow and reactive transport in porous media.

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

Coon, Ethan; Porter, Mark L.; Kang, Qinjun

2012-06-18

In spatially and temporally localized instances, capturing sub-reservoir scale information is necessary. Capturing sub-reservoir scale information everywhere is neither necessary, nor computationally possible. The lattice Boltzmann Method for solving pore-scale systems. At the pore-scale, LBM provides an extremely scalable, efficient way of solving Navier-Stokes equations on complex geometries. Coupling pore-scale and continuum scale systems via domain decomposition. By leveraging the interpolations implied by pore-scale and continuum scale discretizations, overlapping Schwartz domain decomposition is used to ensure continuity of pressure and flux. This approach is demonstrated on a fractured medium, in which Navier-Stokes equations are solved within the fracture while Darcy'smore » equation is solved away from the fracture Coupling reactive transport to pore-scale flow simulators allows hybrid approaches to be extended to solve multi-scale reactive transport.« less

On the Nature of Off-limb Flare Continuum Sources Detected by SDO /HMI

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

Heinzel, P.; Kašparová, J.; Kleint, L.

The Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory has provided unique observations of off-limb flare emission. White-light continuum enhancements were detected in the “continuum” channel of the Fe 6173 Å line during the impulsive phase of the observed flares. In this paper we aim to determine which radiation mechanism is responsible for such enhancement being seen above the limb, at chromospheric heights around or below 1000 km. Using a simple analytical approach, we compare two candidate mechanisms, the hydrogen recombination continuum (Paschen) and the Thomson continuum due to scattering of disk radiation on flare electrons. Both mechanismsmore » depend on the electron density, which is typically enhanced during the impulsive phase of a flare as the result of collisional ionization (both thermal and also non-thermal due to electron beams). We conclude that for electron densities higher than 10{sup 12} cm{sup −3}, the Paschen recombination continuum significantly dominates the Thomson scattering continuum and there is some contribution from the hydrogen free–free emission. This is further supported by detailed radiation-hydrodynamical (RHD) simulations of the flare chromosphere heated by the electron beams. We use the RHD code FLARIX to compute the temporal evolution of the flare-heating in a semi-circular loop. The synthesized continuum structure above the limb resembles the off-limb flare structures detected by HMI, namely their height above the limb, as well as the radiation intensity. These results are consistent with recent findings related to hydrogen Balmer continuum enhancements, which were clearly detected in disk flares by the IRIS near-ultraviolet spectrometer.« less

M-shell electron capture and direct ionization of gold by 25-MeV carbon and 32-MeV oxygen ions

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

Andrews, M.C.; McDaniel, F.D.; Duggan, J.L.

1984-01-01

M-shell x-ray production cross sections have been measured for thin solid targets of Au for 25 MeV /sup 12/C/sup q+/ (q = 4, 5, 6) and for 32 MeV /sup 16/O/sup q+/ (q = 5, 7, 8). The microscopic cross sections were determined from measurements made with targets ranging in thickness from 0.5 to 100 ..mu..g/cm/sup 2/. For projectiles with one or two K-shell vacancies, the M-shell x-ray production cross sections are found to be enhanced over those by projectiles without a K-shell vacancy. The sum of direct ionization to the continuum (DI) and electron capture (EC) to the L,more » M, N ... shells and EC to the K-shell of the projectile have been extracted from the data. The results are compared to the predictions of first Born theories i.e. PWBA for DI and OBK of Nikolaev for EC and the ECPSSR approach that accounts for energy loss, Coulomb deflection and relativistic effects in the perturbed stationary state theory. 25 references, 3 figures, 1 table.« less

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions

NASA Astrophysics Data System (ADS)

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G.; Qiao, Rui

2014-07-01

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions.

PubMed

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G; Qiao, Rui

2014-07-16

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Exact solution for the hydrogen atom confined by a dielectric continuum and the correct basis set to study many-electron atoms under similar confinements

NASA Astrophysics Data System (ADS)

Martínez-Sánchez, Michael-Adán; Aquino, Norberto; Vargas, Rubicelia; Garza, Jorge

2017-12-01

The Schrödinger equation associated to the hydrogen atom confined by a dielectric continuum is solved exactly and suggests the appropriate basis set to be used when an atom is immersed in a dielectric continuum. Exact results show that this kind of confinement spread the electron density, which is confirmed through the Shannon entropy. The basis set suggested by the exact results is similar to Slater type orbitals and it was applied on two-electron atoms, where the H- ion ejects one electron for moderate confinements for distances much larger than those commonly used to generate cavities in solvent models.

Validated Measures of Illness Perception and Behavior in People with Knee Pain and Knee Osteoarthritis: A Scoping Review.

PubMed

Hamilton, Clayon B; Wong, Ming-Kin; Gignac, Monique A M; Davis, Aileen M; Chesworth, Bert M

2017-01-01

To identify validated measures that capture illness perception and behavior and have been used to assess people who have knee pain/osteoarthritis. A scoping review was performed. Nine electronic databases were searched for records from inception through April 19, 2015. Search terms included illness perception, illness behavior, knee, pain, osteoarthritis, and their related terms. This review included English language publications of primary data on people with knee pain/osteoarthritis who were assessed with validated measures capturing any of 4 components of illness perception and behavior: monitor body, define and interpret symptoms, take remedial action, and utilize sources of help. Seventy-one publications included relevant measures. Two reviewers independently coded and analyzed each relevant measure within the 4 components. Sixteen measures were identified that capture components of illness perception and behavior in the target population. These measures were originally developed to capture constructs that include coping strategies/skills/styles, illness belief, illness perception, self-efficacy, and pain behavior. Coding results indicated that 5, 11, 12, and 5 of these measures included the monitor body, define and interpret symptoms, take remedial action, and utilize sources of help components, respectively. Several validated measures were interpreted as capturing some components, and only 1 measure was interpreted as capturing all of the components of illness perception and behavior in the target population. A measure that comprehensively captures illness perception and behavior could be valuable for informing and evaluating therapy for patients along a continuum of symptomatic knee osteoarthritis. © 2016 World Institute of Pain.

Solar radio continuum storms

NASA Technical Reports Server (NTRS)

1974-01-01

Radio noise continuum emission observed in metric and decametric wave frequencies is discussed. The radio noise is associated with actively varying sunspot groups accompanied by the S-component of microwave radio emissions. It is shown that the S-component emission in microwave frequencies generally occurs several days before the emission of the noise continuum storms of lower frequencies. It is likely that energetic electrons, 10 to 100 Kev, accelerated in association with the variation of sunspot magnetic fields, are the sources of the radio emissions. A model is considered to explain the relation of burst storms on radio noise. An analysis of the role of energetic electrons on the emissions of both noise continuum and type III burst storms is presented. It is shown that instabilities associated with the electrons and their relation to their own stabilizing effects are important in interpreting both of these storms.

Distorted-wave methods for electron capture in ion-atom collisions

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

Burgdoerfer, J.; Taulbjerg, K.

1986-05-01

Distorted-wave methods for electron capture are discussed with emphasis on the surface term in the T matrix and on the properties of the associated integral equations. The surface term is generally nonvanishing if the distorted waves are sufficiently accurate to include parts of the considered physical process. Two examples are considered in detail. If distorted waves of the strong-potential Born-approximation (SPB) type are employed the surface term supplies the first-Born-approximation part of the T matrix. The surface term is shown to vanish in the continuum-distorted-wave (CDW) method. The integral kernel is in either case free of the dangerous disconnected termsmore » discussed by Greider and Dodd but the CDW theory is peculiar in the sense that its first-order approximation (CDW1) excludes a specific on-shell portion of the double-scattering term that is closely connected with the classical Thomas process. The latter is described by the second-order term in the CDW series. The distorted-wave Born approximation with SPB waves is shown to be free of divergences. In the limit of asymmetric collisions the DWB suggests a modification of the SPB approximation to avoid the divergence problem recently identified by Dewangan and Eichler.« less

Continuum-Kinetic Models and Numerical Methods for Multiphase Applications

NASA Astrophysics Data System (ADS)

Nault, Isaac Michael

This thesis presents a continuum-kinetic approach for modeling general problems in multiphase solid mechanics. In this context, a continuum model refers to any model, typically on the macro-scale, in which continuous state variables are used to capture the most important physics: conservation of mass, momentum, and energy. A kinetic model refers to any model, typically on the meso-scale, which captures the statistical motion and evolution of microscopic entitites. Multiphase phenomena usually involve non-negligible micro or meso-scopic effects at the interfaces between phases. The approach developed in the thesis attempts to combine the computational performance benefits of a continuum model with the physical accuracy of a kinetic model when applied to a multiphase problem. The approach is applied to modeling a single particle impact in Cold Spray, an engineering process that intimately involves the interaction of crystal grains with high-magnitude elastic waves. Such a situation could be classified a multiphase application due to the discrete nature of grains on the spatial scale of the problem. For this application, a hyper elasto-plastic model is solved by a finite volume method with approximate Riemann solver. The results of this model are compared for two types of plastic closure: a phenomenological macro-scale constitutive law, and a physics-based meso-scale Crystal Plasticity model.

Photoionization of furan from the ground and excited electronic states.

PubMed

Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero

2016-02-28

Here we present a comparative computational study of the photoionization of furan from the ground and the two lowest-lying excited electronic states. The study aims to assess the quality of the computational methods currently employed for treating bound and continuum states in photoionization. For the ionization from the ground electronic state, we show that the Dyson orbital approach combined with an accurate solution of the continuum one particle wave functions in a multicenter B-spline basis, at the density functional theory (DFT) level, provides cross sections and asymmetry parameters in excellent agreement with experimental data. On the contrary, when the Dyson orbitals approach is combined with the Coulomb and orthogonalized Coulomb treatments of the continuum, the results are qualitatively different. In excited electronic states, three electronic structure methods, TDDFT, ADC(2), and CASSCF, have been used for the computation of the Dyson orbitals, while the continuum was treated at the B-spline/DFT level. We show that photoionization observables are sensitive probes of the nature of the excited states as well as of the quality of excited state wave functions. This paves the way for applications in more complex situations such as time resolved photoionization spectroscopy.

Continuum theory of phase separation kinetics for active Brownian particles.

PubMed

Stenhammar, Joakim; Tiribocchi, Adriano; Allen, Rosalind J; Marenduzzo, Davide; Cates, Michael E

2013-10-04

Active Brownian particles (ABPs), when subject to purely repulsive interactions, are known to undergo activity-induced phase separation broadly resembling an equilibrium (attraction-induced) gas-liquid coexistence. Here we present an accurate continuum theory for the dynamics of phase-separating ABPs, derived by direct coarse graining, capturing leading-order density gradient terms alongside an effective bulk free energy. Such gradient terms do not obey detailed balance; yet we find coarsening dynamics closely resembling that of equilibrium phase separation. Our continuum theory is numerically compared to large-scale direct simulations of ABPs and accurately accounts for domain growth kinetics, domain topologies, and coexistence densities.

Continuation through Singularity of Continuum Multiphase Algorithms

DTIC Science & Technology

2013-03-01

capturing simulation of two-phase flow ; a singularity- free mesoscopic simulation that bridges atomic and continuum scales; and a physics-based closure...for free surface flow . The full two-way coupling was found to be irrelevant to the overall objective of developing a closure model to allow...The method can be used for the study of single species free - surface flow , for instance, in the case of pinch-off of a liquid thread during the

Spin-Orbital Excitation Continuum and Anomalous Electron-Phonon Interaction in the Mott Insulator LaTiO3

NASA Astrophysics Data System (ADS)

Ulrich, C.; Khaliullin, G.; Guennou, M.; Roth, H.; Lorenz, T.; Keimer, B.

2015-10-01

Raman scattering experiments on stoichiometric, Mott-insulating LaTiO3 over a wide range of excitation energies reveal a broad electronic continuum which is featureless in the paramagnetic state, but develops a gap of ˜800 cm-1 upon cooling below the Néel temperature TN=146 K . In the antiferromagnetic state, the spectral weight below the gap is transferred to well-defined spectral features due to spin and orbital excitations. Low-energy phonons exhibit pronounced Fano anomalies indicative of strong interaction with the electron system for T >TN , but become sharp and symmetric for T

Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model.

PubMed

Liang, Wenkel; Chapman, Craig T; Ding, Feizhi; Li, Xiaosong

2012-03-01

A first-principles solvated electronic dynamics method is introduced. Solvent electronic degrees of freedom are coupled to the time-dependent electronic density of a solute molecule by means of the implicit reaction field method, and the entire electronic system is propagated in time. This real-time time-dependent approach, incorporating the polarizable continuum solvation model, is shown to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. © 2012 American Chemical Society

Radiation of partially ionized atomic hydrogen

NASA Technical Reports Server (NTRS)

Soon, W. H.; Kunc, J. A.

1990-01-01

A nonlinear collisional-radiative model for determination of production of electrons, positive and negative ions, excited atoms, and spectral and continuum line intensities in stationary partially ionized atomic hydrogen is presented. Transport of radiation is included by coupling the rate equations for production of the electrons, ions, and excited atoms with the radiation escape factors, which are not constant but depend on plasma conditions. It is found that the contribution of the negative ion emission to the total continuum emission can be important. Comparison of the calculated total continuum emission coefficient, including the negative ion emission, is in good agreement with experimental results.

The polarization of continuum radiation in sunspots. I - Rayleigh and Thomson scattering

NASA Technical Reports Server (NTRS)

Finn, G. D.; Jefferies, J. T.

1974-01-01

Expressions are derived for the Stokes parameters of light scattered by a layer of free electrons and hydrogen atoms in a sunspot. A physically reasonable sunspot model was found so that the direction of the calculated linear polarization agrees reasonably with observations. The magnitude of the calculated values of the linear polarization agrees generally with values observed in the continuum at 5830 A. Circular polarization in the continuum also accompanies electron scattering in spot regions; however for commonly accepted values of the longitudinal magnetic field, the predicted circular polarization is much smaller than observed.

Mechanism of asymmetric lineshape broadening in GaAs1-xNx Raman spectra

NASA Astrophysics Data System (ADS)

Mialitsin, Aleksej; Fluegel, Brian; Ptak, Aaron; Mascarenhas, Angelo

2012-07-01

Resonance Raman spectroscopy is used to probe the asymmetric broadening of the LO phonon linewidth in a dilute GaAs1-xNx alloy (x=0.41%). Electronic Raman scattering from a broad continuum is observed that gets enhanced concurrently with the LO phonon linewidth under resonance. The Fano interaction between the LO phonon and the electronic continuum is used to develop a model that satisfactorily explains the origin of the asymmetric LO phonon linewidth broadening in this abnormal alloy as arising due to coupling between the discrete and the continuum configurations.

Gamma-widths, lifetimes and fluctuations in the nuclear quasi-continuum

NASA Astrophysics Data System (ADS)

Guttormsen, M.; Larsen, A. C.; Midtbø, J. E.; Crespo Campo, L.; Görgen, A.; Ingeberg, V. W.; Renstrøm, T.; Siem, S.; Tveten, G. M.; Zeiser, F.; Kirsch, L. E.

2018-05-01

Statistical γ-decay from highly excited states is determined by the nuclear level density (NLD) and the γ-ray strength function (γSF). These average quantities have been measured for several nuclei using the Oslo method. For the first time, we exploit the NLD and γSF to evaluate the γ-width in the energy region below the neutron binding energy, often called the quasi-continuum region. The lifetimes of states in the quasi-continuum are important benchmarks for a theoretical description of nuclear structure and dynamics at high temperature. The lifetimes may also have impact on reaction rates for the rapid neutron-capture process, now demonstrated to take place in neutron star mergers.

Unbound states in quantum heterostructures

PubMed Central

Bastard, G

2006-01-01

We report in this review on the electronic continuum states of semiconductor Quantum Wells and Quantum Dots and highlight the decisive part played by the virtual bound states in the optical properties of these structures. The two particles continuum states of Quantum Dots control the decoherence of the excited electron – hole states. The part played by Auger scattering in Quantum Dots is also discussed.

Continuum and atomistic description of excess electrons in TiO2

NASA Astrophysics Data System (ADS)

Maggio, Emanuele; Martsinovich, Natalia; Troisi, Alessandro

2016-02-01

The modelling of an excess electron in a semiconductor in a prototypical dye sensitised solar cell is carried out using two complementary approaches: atomistic simulation of the TiO2 nanoparticle surface is complemented by a dielectric continuum model of the solvent-semiconductor interface. The two methods are employed to characterise the bound (excitonic) states formed by the interaction of the electron in the semiconductor with a positive charge opposite the interface. Density-functional theory (DFT) calculations show that the excess electron in TiO2 in the presence of a counterion is not fully localised but extends laterally over a large region, larger than system sizes accessible to DFT calculations. The numerical description of the excess electron at the semiconductor-electrolyte interface based on the continuum model shows that the exciton is also delocalised over a large area: the exciton radius can have values from tens to hundreds of Ångströms, depending on the nature of the semiconductor (characterised by the dielectric constant and the electron effective mass in our model).

Continuum electromechanical modeling of protein-membrane interactions

NASA Astrophysics Data System (ADS)

Zhou, Y. C.; Lu, Benzhuo; Gorfe, Alemayehu A.

2010-10-01

A continuum electromechanical model is proposed to describe the membrane curvature induced by electrostatic interactions in a solvated protein-membrane system. The model couples the macroscopic strain energy of membrane and the electrostatic solvation energy of the system, and equilibrium membrane deformation is obtained by minimizing the electroelastic energy functional with respect to the dielectric interface. The model is illustrated with the systems with increasing geometry complexity and captures the sensitivity of membrane curvature to the permanent and mobile charge distributions.

Inference of the electron temperature in ICF implosions from the hard X-ray spectral continuum

NASA Astrophysics Data System (ADS)

Kagan, Grigory; Landen, O. L.; Svyatsky, D.; Sio, H.; Kabadi, N. V.; Simpson, R. A.; Gatu Johnson, M.; Frenje, J. A.; Petrasso, R. D.; Shah, R. C.; Joshi, T. R.; Hakel, P.; Weber, T. E.; Rinderknecht, H. G.; Thorn, D.; Schneider, M.; Bradley, D.; Kilkenny, J.

2017-10-01

The NIF Continuum Spectrometer, scheduled to be first deployed in Fall of 2017, will infer the imploded core electron temperature from the free-free continuum self-emission spectra of photons with energies of 20 to 30 keV. However, this hard X-ray radiation is emitted by the tail of the electron distribution, which likely deviates from Maxwellian and thus obscures interpretation of the data. We investigate resulting modifications to the X-ray spectra. The logarithmic slope of the spectrum from the more realistic, non-thermal tail of the electron distribution is found to decrease more rapidly at higher photon energies, as compared to the perfectly Maxwellian case. Interpreting the spectrum with assumption of Maxwellian electrons enforced is shown to give an electron temperature that is lower than the actual one. Conversely, due to its connection with the non-thermal features in the electron distribution, hard X-ray emission can provide unprecedented information about kinetic processes in the hot DT core. This work was performed under the auspices of the U.S. Dept. of Energy by the Los Alamos National Security, LLC, Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396.

Deformation in Metallic Glass: Connecting Atoms to Continua

NASA Astrophysics Data System (ADS)

Hinkle, Adam R.; Falk, Michael L.; Rycroft, Chris H.; Shields, Michael D.

Metallic glasses like other amorphous solids experience strain localization as the primary mode of failure. However, the development of continuum constitutive laws which provide a quantitative description of disorder and mechanical deformation remains an open challenge. Recent progress has shown the necessity of accurately capturing fluctuations in material structure, in particular the statistical changes in potential energy of the atomic constituents during the non-equilibrium process of applied shear. Here we directly cross-compare molecular dynamics shear simulations of a ZrCu glass with continuum shear transformation zone (STZ) theory representations. We present preliminary results for a methodology to coarse-grain detailed molecular dynamics data with the goal of initializing a continuum representation in the STZ theory. NSF Grants Awards 1107838, 1408685, and 0801471.

CONTINUUM ENHANCEMENTS IN THE ULTRAVIOLET, THE VISIBLE AND THE INFRARED DURING THE X1 FLARE ON 2014 MARCH 29

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

Kleint, Lucia; Krucker, Säm; Heinzel, Petr

2016-01-10

Enhanced continuum brightness is observed in many flares (“white light flares”), yet it is still unclear which processes contribute to the emission. To understand the transport of energy needed to account for this emission, we must first identify both the emission processes and the emission source regions. Possibilities include heating in the chromosphere causing optically thin or thick emission from free-bound transitions of Hydrogen, and heating of the photosphere causing enhanced H{sup −} continuum brightness. To investigate these possibilities, we combine observations from Interface Region Imaging Spectrograph (IRIS), SDO/Helioseismic and Magnetic Imager, and the ground-based Facility Infrared Spectrometer instrument, coveringmore » wavelengths in the far-UV, near-UV (NUV), visible, and infrared during the X1 flare SOL20140329T17:48. Fits of blackbody spectra to infrared and visible wavelengths are reasonable, yielding radiation temperatures ∼6000–6300 K. The NUV emission, formed in the upper photosphere under undisturbed conditions, exceeds these simple fits during the flare, requiring extra emission from the Balmer continuum in the chromosphere. Thus, the continuum originates from enhanced radiation from photosphere (visible-IR) and chromosphere (NUV). From the standard thick-target flare model, we calculate the energy of the nonthermal electrons observed by Reuven Ramaty High Energy Solar Spectroscope Imager (RHESSI) and compare it to the energy radiated by the continuum emission. We find that the energy contained in most electrons >40 keV, or alternatively, of ∼10%–20% of electrons >20 keV is sufficient to explain the extra continuum emission of ∼(4–8) × 10{sup 10} erg s{sup −1} cm{sup −2}. Also, from the timing of the RHESSI HXR and the IRIS observations, we conclude that the NUV continuum is emitted nearly instantaneously when HXR emission is observed with a time difference of no more than 15 s.« less

Molecular processes in a high temperature shock layer

NASA Technical Reports Server (NTRS)

Guberman, S. L.

1985-01-01

The development of techniques for the calculation of electron capture widths, electronic wave functions, cross sections and rates needed for the description of the dissociative recombination (DR) of molecular ions with electrons were described. The cross sections and rates were calculated by using harmonic oscillator wave functions for the ion and a delta function approximation for the continuum vibrational wave function in the repulsive dissociative channel. In order to obtain DR cross sections of quantitative accuracy, a computer program which solves the one dimensional nuclear motion wave equation was revised to calculate the cross sections and rates. The program and the new results are described. Included is a discussion of large windows found in the dissociative recombination cross sections from excited ion vibrational levels. These windows have not been previously reported in the literature. The magnitude of the DR cross sections for several dissociative routes are sensitive to the location of the crossing of the neutral and ion potential curves. Studies of the effects of basis set and CI wave function size on vertical excitation energies are described. Preliminary studies on N2 and O2 using large scale wave functions are also reported.

Electrons and Phonons in Semiconductor Multilayers

NASA Astrophysics Data System (ADS)

Ridley, B. K.

1996-11-01

This book provides a detailed description of the quantum confinement of electrons and phonons in semiconductor wells, superlattices and quantum wires, and shows how this affects their mutual interactions. It discusses the transition from microscopic to continuum models, emphasizing the use of quasi-continuum theory to describe the confinement of optical phonons and electrons. The hybridization of optical phonons and their interactions with electrons are treated, as are other electron scattering mechanisms. The book concludes with an account of the electron distribution function in three-, two- and one-dimensional systems, in the presence of electrical or optical excitation. This text will be of great use to graduate students and researchers investigating low-dimensional semiconductor structures, as well as to those developing new devices based on these systems.

Leadership Criteria under Maximum Performance Conditions

DTIC Science & Technology

2011-03-01

other a priori psychological constructs investigated across the maximum and typical performance continuum (Scholtz & Schuler, 1993). While many...reviewed by three trained subject matter experts to ultimately determine a psychological dimension that appropriately captured each input provided. The

Coarse-grained mechanics of viral shells

NASA Astrophysics Data System (ADS)

Klug, William S.; Gibbons, Melissa M.

2008-03-01

We present an approach for creating three-dimensional finite element models of viral capsids from atomic-level structural data (X-ray or cryo-EM). The models capture heterogeneous geometric features and are used in conjunction with three-dimensional nonlinear continuum elasticity to simulate nanoindentation experiments as performed using atomic force microscopy. The method is extremely flexible; able to capture varying levels of detail in the three-dimensional structure. Nanoindentation simulations are presented for several viruses: Hepatitis B, CCMV, HK97, and φ29. In addition to purely continuum elastic models a multiscale technique is developed that combines finite-element kinematics with MD energetics such that large-scale deformations are facilitated by a reduction in degrees of freedom. Simulations of these capsid deformation experiments provide a testing ground for the techniques, as well as insight into the strength-determining mechanisms of capsid deformation. These methods can be extended as a framework for modeling other proteins and macromolecular structures in cell biology.

The wind geometry of the Wolf-Rayet star HD 191765

NASA Technical Reports Server (NTRS)

Schulte-Ladbeck, R. F.; Nordsieck, K. H.; Taylor, M.; Bjorkman, K. S.; Magalhaes, A. M.; Wolff, M. J.

1992-01-01

A time-dependent spectropolarimetric data set of HD 191765 in the wavelength range 3159-7593 A is presented. At all epochs the present observations display a large and strongly wavelength-dependent continuum polarization and reduced levels of polarization across the emission lines. The data imply a significant intrinsic continuum polarization which requires a general deviation of the electron distribution from spherical symmetry. The global shape is quite stable as a function of time; small fluctuations may arise from localized density/temperature changes. The line polarizations are consistent with an axisymmetric wind geometry and ionization stratification. A qualitative model for polarization in a Wolf-Rayet atmosphere is developed. It is argued that the blueward rise of the continuum polarization in HD 191765 can be explained if the density in the wind is high, resulting in a competition of thermal and electron-scattering continuum opacity in the vertical.

Simulation and theory of spontaneous TAE frequency sweeping

NASA Astrophysics Data System (ADS)

Wang, Ge; Berk, H. L.

2012-09-01

A simulation model, based on the linear tip model of Rosenbluth, Berk and Van Dam (RBV), is developed to study frequency sweeping of toroidal Alfvén eigenmodes (TAEs). The time response of the background wave in the RBV model is given by a Volterra integral equation. This model captures the properties of TAE waves both in the gap and in the continuum. The simulation shows that phase space structures form spontaneously at frequencies close to the linearly predicted frequency, due to resonant particle-wave interactions and background dissipation. The frequency sweeping signals are found to chirp towards the upper and lower continua. However, the chirping signals penetrate only the lower continuum, whereupon the frequency chirps and mode amplitude increases in synchronism to produce an explosive solution. An adiabatic theory describing the evolution of a chirping signal is developed which replicates the chirping dynamics of the simulation in the lower continuum. This theory predicts that a decaying chirping signal will terminate at the upper continuum though in the numerical simulation the hole disintegrates before the upper continuum is reached.

Analogies in electronic properties of graphene wormhole and perturbed nanocylinder

NASA Astrophysics Data System (ADS)

Pincak, R.; Smotlacha, J.

2013-11-01

The electronic properties of the wormhole and the perturbed nanocylinder were investigated using two different methods: the continuum gauge field-theory model that deals with the continuum approximation of the surface and the Haydock recursion method that transforms the surface into a simplier structure and deals with the nearest-neighbor interactions. Furthermore, the changes of the electronic properties were investigated for the case of enclosing the appropriate structure, and possible substitutes for the encloser were derived. Finally, the character of the electron flux through the perturbed wormhole was predicted from the model based on the multiwalled nanotubes. The effect of the "graphene blackhole" is introduced.

Continuum model of tensile fracture of metal melts and its application to a problem of high-current electron irradiation of metals

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

Mayer, Alexander E., E-mail: mayer@csu.ru, E-mail: mayer.al.evg@gmail.com; Mayer, Polina N.

2015-07-21

A continuum model of the metal melt fracture is formulated on the basis of the continuum mechanics and theory of metastable liquid. A character of temperature and strain rate dependences of the tensile strength that is predicted by the continuum model is verified, and parameters of the model are fitted with the use of the results of the molecular dynamics simulations for ultra-high strain rates (≥1–10/ns). A comparison with experimental data from literature is also presented for Al and Ni melts. Using the continuum model, the dynamic tensile strength of initially uniform melts of Al, Cu, Ni, Fe, Ti, andmore » Pb within a wide range of strain rates (from 1–10/ms to 100/ns) and temperatures (from melting temperature up to 70–80% of critical temperature) is calculated. The model is applied to numerical investigation of a problem of the high-current electron irradiation of Al, Cu, and Fe targets.« less

Eating traits questionnaires as a continuum of a single concept. Uncontrolled eating.

PubMed

Vainik, Uku; Neseliler, Selin; Konstabel, Kenn; Fellows, Lesley K; Dagher, Alain

2015-07-01

Research on eating behaviour has identified several potentially relevant eating-related traits captured by different questionnaires. Often, these questionnaires predict Body Mass Index (BMI), but the relationship between them has not been explicitly studied. We studied the unity and diversity of questionnaires capturing five common eating-related traits: Power of Food, Eating Impulsivity, emotional eating, Disinhibition, and binge eating in women from Estonia (n = 740) and Canada (n = 456). Using bifactor analysis, we showed that a) these questionnaires are largely explained by a single factor, and b) relative to this shared factor, only some questionnaires offered additional variance in predicting BMI. Hence, these questionnaires seemed to characterise a common factor, which we label Uncontrolled Eating. Item Response Theory techniques were then applied to demonstrate that c) within this common factor, the questionnaires could be placed on a continuum of Uncontrolled Eating. That is, Eating Impulsivity focused on the milder degree, Power of Food Scale, emotional eating scales, and Disinhibition on intermediate degrees, and the Binge Eating Scale on the most severe degrees of Uncontrolled Eating. In sum, evidence from two samples showed that questionnaires capturing five common BMI-related traits largely reflected the same underlying latent trait - Uncontrolled Eating. In Estonia, some questionnaires focused on different severities of this common construct, supporting a continuum model of Uncontrolled Eating. These findings provide a starting point for developing better questionnaires of the neurobehavioural correlates of obesity, and provide a unifying perspective from which to view the existing literature. R scripts and data used for the analysis are provided. Copyright © 2015 Elsevier Ltd. All rights reserved.

Numerical simulation of asphalt mixtures fracture using continuum models

NASA Astrophysics Data System (ADS)

Szydłowski, Cezary; Górski, Jarosław; Stienss, Marcin; Smakosz, Łukasz

2018-01-01

The paper considers numerical models of fracture processes of semi-circular asphalt mixture specimens subjected to three-point bending. Parameter calibration of the asphalt mixture constitutive models requires advanced, complex experimental test procedures. The highly non-homogeneous material is numerically modelled by a quasi-continuum model. The computational parameters are averaged data of the components, i.e. asphalt, aggregate and the air voids composing the material. The model directly captures random nature of material parameters and aggregate distribution in specimens. Initial results of the analysis are presented here.

Free energy functionals for polarization fluctuations: Pekar factor revisited

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

Dinpajooh, Mohammadhasan; Newton, Marshall D.; Matyushov, Dmitry V.

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar’s perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parametermore » accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found for the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).« less

Free energy functionals for polarization fluctuations: Pekar factor revisited

DOE PAGES

Dinpajooh, Mohammadhasan; Newton, Marshall D.; Matyushov, Dmitry V.

2017-02-13

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar’s perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parametermore » accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found for the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).« less

Free energy functionals for polarization fluctuations: Pekar factor revisited.

PubMed

Dinpajooh, Mohammadhasan; Newton, Marshall D; Matyushov, Dmitry V

2017-02-14

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).

Uses of continuum radiation in the AXAF calibration

NASA Technical Reports Server (NTRS)

Kolodziejczak, J. J.; Austin, R. A.; Elsner, R. F.; O'Dell, S. L.; Sulkanen, M. E.; Swartz, D. A.; Tennant, A. F.; Weisskopf, M. C.; Zirnstein, G.; McDermott, W. C.

1997-01-01

X-ray calibration of the Advanced X-ray Astrophysics Facility (AXAF) observatory at the MSFC X-Ray Calibration Facility (XRCF) made novel use of the x-ray continuum from a conventional electron-impact source. Taking advantage of the good spectral resolution of solid-state detectors, continuum measurements proved advantageous in calibrating the effective area of AXAF's High-Resolution Mirror Assembly (HRMA) and in verifying its alignment to the XRCF's optical axis.

Steering continuum electron dynamics by low-energy attosecond streaking

NASA Astrophysics Data System (ADS)

Geng, Ji-Wei; Xiong, Wei-Hao; Xiao, Xiang-Ru; Gong, Qihuang; Peng, Liang-You

2016-08-01

A semiclassical model is developed to understand the electronic dynamics in the low-energy attosecond streaking. Under a relatively strong infrared (IR) pulse, the low-energy part of photoelectrons initialized by a single attosecond pulse (SAP) can either rescatter with the ionic core and induce interferences structures in the momentum spectra of the ionized electrons or be recaptured into the Rydberg states. The Coulomb potential plays essential roles in both the electron rescattering and recapturing processes. We find that by changing the time delay between the SAP and the IR pulse, the photoelectrons yield or the population of the Rydberg states can be effectively controlled. The present study demonstrates a fascinating way to steer the electron motion in the continuum.

Exploring incomplete fusion fraction in 6,7Li induced nuclear reactions

NASA Astrophysics Data System (ADS)

Parkar, V. V.; Jha, V.; Kailas, S.

2017-11-01

We have included breakup effects explicitly to simultaneously calculate the measured cross-sections of the complete fusion, incomplete fusion, and total fusion for 6,7Li projectiles on various targets using the Continuum Discretized Coupled Channels method. The breakup absorption cross-sections obtained with different choices of short range imaginary potentials are utilized to evaluate the individual α-capture and d/t-capture cross-sections and compare with the measured data. It is interesting to note, while in case of 7Li projectile the cross-sections for triton-ICF/triton-capture is far more dominant than α-ICF/α-capture at all energies, similar behavior is not observed in case of 6Li projectile for the deuteron-ICF/deuteron-capture and α-ICF/α-capture. Both these observations are also corroborated by the experimental data for all the systems studied.

Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

NASA Astrophysics Data System (ADS)

Langhoff, P. W.; Winstead, C. L.

Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

Orbital electron capture by the nucleus

NASA Technical Reports Server (NTRS)

Bambynek, W.; Behrens, H.; Chen, M. H.; Crasemann, B.; Fitzpatrick, M. L.; Ledingham, K. W. D.; Genz, H.; Mutterer, M.; Intemann, R. L.

1976-01-01

The theory of nuclear electron capture is reviewed in the light of current understanding of weak interactions. Experimental methods and results regarding capture probabilities, capture ratios, and EC/Beta(+) ratios are summarized. Radiative electron capture is discussed, including both theory and experiment. Atomic wave function overlap and electron exchange effects are covered, as are atomic transitions that accompany nuclear electron capture. Tables are provided to assist the reader in determining quantities of interest for specific cases.

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

NASA Astrophysics Data System (ADS)

Hu, S. X.

2017-08-01

Continuum lowering is a well known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal- or pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K -edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics calculations based on the all-electron density-functional theory. The resulting K -edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of "single-atom-in-box," developed in this work, accurately predicts K -edge locations as ab initio calculations provide.

Raman scattering spectra of superconducting Bi2Sr2CaCu2O8 single crystals

NASA Astrophysics Data System (ADS)

Kirillov, D.; Bozovic, I.; Geballe, T. H.; Kapitulnik, A.; Mitzi, D. B.

1988-12-01

Raman spectra of Bi2Sr2CaCu2O8 single crystals with superconducting phase-transition temperature of 90 K have been studied. The spectra contained phonon lines and electronic continuum. Phonon energies and polarization selection rules were measured. A gap in the electronic continuum spectrum was observed in a superconducting state. Noticeable similarity between Raman spectra of Bi2Sr2CaCu2O8 and YBa2Cu3O7 was found.

Time-Resolved Hot Electron Transport in Electronic Devices

DTIC Science & Technology

1988-12-01

fluctuations of any given spectral portion of the continuum are about 8-12% rms. The white light is collimated by a 38-mm achromatic lens after the glycol jet...due to GVD in the glycol jet, lenses , and filters between the red and blue portions of the probe spectrum can be significant. This temporal shift can be...microjoule level at kilohertz repetition rates. At this energy level a light continuum can be produced. This laser system allowed us to study both in

Continuum simulation of the discharge of the granular silo: a validation test for the μ(I) visco-plastic flow law.

PubMed

Staron, L; Lagrée, P-Y; Popinet, S

2014-01-01

Using a continuum Navier-Stokes solver with the μ(I) flow law implemented to model the viscous behavior, and the discrete Contact Dynamics algorithm, the discharge of granular silos is simulated in two dimensions from the early stages of the discharge until complete release of the material. In both cases, the Beverloo scaling is recovered. We first do not attempt a quantitative comparison, but focus on the qualitative behavior of velocity and pressure at different locations in the flow. A good agreement for the velocity is obtained in the regions of rapid flows, while areas of slow creep are not entirely captured by the continuum model. The pressure field shows a general good agreement, while bulk deformations are found to be similar in both approaches. The influence of the parameters of the μ(I) flow law is systematically investigated, showing the importance of the dependence on the inertial number I to achieve quantitative agreement between continuum and discrete discharge. However, potential problems involving the systems size, the configuration and "non-local" effects, are suggested. Yet the general ability of the continuum model to reproduce qualitatively the granular behavior is found to be very encouraging.

Hydration and conformational equilibria of simple hydrophobic and amphiphilic solutes.

PubMed Central

Ashbaugh, H S; Kaler, E W; Paulaitis, M E

1998-01-01

We consider whether the continuum model of hydration optimized to reproduce vacuum-to-water transfer free energies simultaneously describes the hydration free energy contributions to conformational equilibria of the same solutes in water. To this end, transfer and conformational free energies of idealized hydrophobic and amphiphilic solutes in water are calculated from explicit water simulations and compared to continuum model predictions. As benchmark hydrophobic solutes, we examine the hydration of linear alkanes from methane through hexane. Amphiphilic solutes were created by adding a charge of +/-1e to a terminal methyl group of butane. We find that phenomenological continuum parameters fit to transfer free energies are significantly different from those fit to conformational free energies of our model solutes. This difference is attributed to continuum model parameters that depend on solute conformation in water, and leads to effective values for the free energy/surface area coefficient and Born radii that best describe conformational equilibrium. In light of these results, we believe that continuum models of hydration optimized to fit transfer free energies do not accurately capture the balance between hydrophobic and electrostatic contributions that determines the solute conformational state in aqueous solution. PMID:9675177

Landmark lecture on cardiac intensive care and anaesthesia: continuum and conundrums.

PubMed

Laussen, Peter C

2017-12-01

Cardiac anesthesia and critical care provide an important continuum of care for patients with congenital heart disease. Clinicians in both areas work in complex environments in which the interactions between humans and technology is critical. Understanding our contributions to outcomes (modifiable risk) and our ability to perceive and predict an evolving clinical state (low failure-to-predict rate) are important performance metrics. Improved methods for capturing continuous physiologic signals will allow for new and interactive approaches to data visualization, and for sophisticated and iterative data modeling that will help define a patient's phenotype and response to treatment (precision physiology).

Quantitative X-ray - UV Line and Continuum Spectroscopy with Application to AGN: State-Specific Hydrogenic Recombination Cooling Coefficients for a Wide Range of Conditions

NASA Technical Reports Server (NTRS)

LaMothe, J.; Ferland, Gary J.

2002-01-01

Recombination cooling, in which a free electron emits light while being captured to an ion, is an important cooling process in photoionized clouds that are optically thick or have low metallicity. State specific rather than total recombination cooling rates are needed since the hydrogen atom tends to become optically thick in high-density regimes such as Active Galactic Nuclei. This paper builds upon previous work to derive the cooling rate over the full temperature range where the process can be a significant contributor in a photoionized plasma. We exploit the fact that the recombination and cooling rates are given by intrinsically similar formulae to express the cooling rate in terms of the closely related radiative recombination rate. We give an especially simple but accurate approximation that works for any high hydrogenic level and can be conveniently employed in large-scale numerical simulations.

The negative ions emission in nitrogen

NASA Technical Reports Server (NTRS)

Soon, W. H.; Kunc, J. A.

1991-01-01

The contribution of negative atomic ions to continuum radiation in nitrogen plasma is discussed. It is shown that both unstable N(-)(3P) and metastable N(-)(1D) ions have a significant effect on the total production of the continuum radiation at electron temperatures below 12,000 K.

Leaky electronic states for photovoltaic photodetectors based on asymmetric superlattices

NASA Astrophysics Data System (ADS)

Penello, Germano Maioli; Pereira, Pedro Henrique; Pires, Mauricio Pamplona; Sivco, Deborah; Gmachl, Claire; Souza, Patricia Lustoza

2018-01-01

The concept of leaky electronic states in the continuum is used to achieve room temperature operation of photovoltaic superlattice infrared photodetectors. A structural asymmetric InGaAs/InAlAs potential profile is designed to create states in the continuum with the preferential direction for electron extraction and, consequently, to obtain photovoltaic operation at room temperature. Due to the photovoltaic operation and virtual increase in the bandoffset, the device presents both low dark current and low noise. The Johnson noise limited specific detectivity reaches values as high as 1.4 × 1011 Jones at 80 K. At 300 K, the detectivity obtained is 7.0 × 105 Jones.

Improvement of Progressive Damage Model to Predicting Crashworthy Composite Corrugated Plate

NASA Astrophysics Data System (ADS)

Ren, Yiru; Jiang, Hongyong; Ji, Wenyuan; Zhang, Hanyu; Xiang, Jinwu; Yuan, Fuh-Gwo

2018-02-01

To predict the crashworthy composite corrugated plate, different single and stacked shell models are evaluated and compared, and a stacked shell progressive damage model combined with continuum damage mechanics is proposed and investigated. To simulate and predict the failure behavior, both of the intra- and inter- laminar failure behavior are considered. The tiebreak contact method, 1D spot weld element and cohesive element are adopted in stacked shell model, and a surface-based cohesive behavior is used to capture delamination in the proposed model. The impact load and failure behavior of purposed and conventional progressive damage models are demonstrated. Results show that the single shell could simulate the impact load curve without the delamination simulation ability. The general stacked shell model could simulate the interlaminar failure behavior. The improved stacked shell model with continuum damage mechanics and cohesive element not only agree well with the impact load, but also capture the fiber, matrix debonding, and interlaminar failure of composite structure.

Dependence on Tobacco and Nicotine Products: A Case for Product-Specific Assessment

PubMed Central

Eissenberg, Thomas

2012-01-01

The International Classification of Diseases and the Diagnostic and Statistical Manual for diagnosing tobacco/nicotine dependence emphasize the dependence-producing drug nicotine. These diagnostic tools have been challenged on grounds of poor predictive validity, and they do not differentiate across various forms of nicotine-containing products. In fact, nicotine-containing products (e.g., tobacco cigarettes, smokeless tobacco [ST], waterpipe, electronic cigarettes [ECIGs], and nicotine replacement [NR] products) have very different characteristics both in terms of sensory and behavioral involvement and also in pharmacokinetic and pharmacodynamic effects. For example, a cigarette and a nicotine patch are very different on almost every one of these dimensions. When ability to stop using a nicotine/tobacco product is used as a criterion for dependence, success rates vary considerably across products: Tobacco cigarette cessation is more difficult than ST cessation that in turn is more difficult than NR product cessation. Based on these results, we hypothesize that there is a continuum of dependence as much as there is a continuum of harm, with tobacco cigarettes and NR products on opposite ends of both continua and other products (waterpipe and ECIGs) somewhere in between. In order to capture more precisely the dependence produced by both nicotine and its administration forms, product-specific instruments may be required. The pros and cons of this approach are discussed. PMID:22459798

Multiscale modeling of lithium ion batteries: thermal aspects

PubMed Central

Zausch, Jochen

2015-01-01

Summary The thermal behavior of lithium ion batteries has a huge impact on their lifetime and the initiation of degradation processes. The development of hot spots or large local overpotentials leading, e.g., to lithium metal deposition depends on material properties as well as on the nano- und microstructure of the electrodes. In recent years a theoretical structure emerges, which opens the possibility to establish a systematic modeling strategy from atomistic to continuum scale to capture and couple the relevant phenomena on each scale. We outline the building blocks for such a systematic approach and discuss in detail a rigorous approach for the continuum scale based on rational thermodynamics and homogenization theories. Our focus is on the development of a systematic thermodynamically consistent theory for thermal phenomena in batteries at the microstructure scale and at the cell scale. We discuss the importance of carefully defining the continuum fields for being able to compare seemingly different phenomenological theories and for obtaining rules to determine unknown parameters of the theory by experiments or lower-scale theories. The resulting continuum models for the microscopic and the cell scale are numerically solved in full 3D resolution. The complex very localized distributions of heat sources in a microstructure of a battery and the problems of mapping these localized sources on an averaged porous electrode model are discussed by comparing the detailed 3D microstructure-resolved simulations of the heat distribution with the result of the upscaled porous electrode model. It is shown, that not all heat sources that exist on the microstructure scale are represented in the averaged theory due to subtle cancellation effects of interface and bulk heat sources. Nevertheless, we find that in special cases the averaged thermal behavior can be captured very well by porous electrode theory. PMID:25977870

Isotope separation by photoselective dissociative electron capture

DOEpatents

Stevens, C.G.

1978-08-29

Disclosed is a method of separating isotopes based on photoselective electron capture dissociation of molecules having an electron capture cross section dependence on the vibrational state of the molecule. A molecular isotope source material is irradiated to selectively excite those molecules containing a desired isotope to a predetermined vibrational state having associated therewith an electron capture energy region substantially non-overlapping with the electron capture energy ranges associated with the lowest vibration states of the molecules. The isotope source is also subjected to electrons having an energy corresponding to the non-overlapping electron capture region whereby the selectively excited molecules preferentially capture electrons and dissociate into negative ions and neutrals. The desired isotope may be in the negative ion product or in the neutral product depending upon the mechanism of dissociation of the particular isotope source used. The dissociation product enriched in the desired isotope is then separated from the reaction system by conventional means. Specifically, [sup 235]UF[sub 6] is separated from a UF[sub 6] mixture by selective excitation followed by dissociative electron capture into [sup 235]UF[sub 5]- and F. 2 figs.

Isotope separation by photoselective dissociative electron capture

DOEpatents

Stevens, Charles G. [Pleasanton, CA

1978-08-29

A method of separating isotopes based on photoselective electron capture dissociation of molecules having an electron capture cross section dependence on the vibrational state of the molecule. A molecular isotope source material is irradiated to selectively excite those molecules containing a desired isotope to a predetermined vibrational state having associated therewith an electron capture energy region substantially non-overlapping with the electron capture energy ranges associated with the lowest vibration states of the molecules. The isotope source is also subjected to electrons having an energy corresponding to the non-overlapping electron capture region whereby the selectively excited molecules preferentially capture electrons and dissociate into negative ions and neutrals. The desired isotope may be in the negative ion product or in the neutral product depending upon the mechanism of dissociation of the particular isotope source used. The dissociation product enriched in the desired isotope is then separated from the reaction system by conventional means. Specifically, .sup.235 UF.sub.6 is separated from a UF.sub.6 mixture by selective excitation followed by dissociative electron capture into .sup.235 UF.sub.5 - and F.

A model for one-dimensional morphoelasticity and its application to fibroblast-populated collagen lattices.

PubMed

Menon, Shakti N; Hall, Cameron L; McCue, Scott W; McElwain, D L Sean

2017-10-01

The mechanical behaviour of solid biological tissues has long been described using models based on classical continuum mechanics. However, the classical continuum theories of elasticity and viscoelasticity cannot easily capture the continual remodelling and associated structural changes in biological tissues. Furthermore, models drawn from plasticity theory are difficult to apply and interpret in this context, where there is no equivalent of a yield stress or flow rule. In this work, we describe a novel one-dimensional mathematical model of tissue remodelling based on the multiplicative decomposition of the deformation gradient. We express the mechanical effects of remodelling as an evolution equation for the effective strain, a measure of the difference between the current state and a hypothetical mechanically relaxed state of the tissue. This morphoelastic model combines the simplicity and interpretability of classical viscoelastic models with the versatility of plasticity theory. A novel feature of our model is that while most models describe growth as a continuous quantity, here we begin with discrete cells and develop a continuum representation of lattice remodelling based on an appropriate limit of the behaviour of discrete cells. To demonstrate the utility of our approach, we use this framework to capture qualitative aspects of the continual remodelling observed in fibroblast-populated collagen lattices, in particular its contraction and its subsequent sudden re-expansion when remodelling is interrupted.

Overset grid implementation of the complex Kohn variational method for electron-polyatomic molecule scattering

NASA Astrophysics Data System (ADS)

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

2017-04-01

The complex Kohn variational method, which represents the continuum wave function in each channel using a combination of Gaussians and Bessel or Coulomb functions, has been successful in numerous applications to electron-polyatomic molecule scattering and molecular photoionization. The hybrid basis representation limits it to relatively low energies (< 50 eV) , requires an approximation to exchange matrix elements involving continuum functions, and hampers its coupling to modern electronic structure codes for the description of correlated target states. We describe a successful implementation of the method using completely adaptive overset grids to describe continuum functions, in which spherical subgrids are placed on every atomic center to complement a spherical master grid that describes the behavior at large distances. An accurate method for applying the free-particle Green's function on the grid eliminates the need to operate explicitly with the kinetic energy, enabling a rapidly convergent Arnoldi algorithm for solving linear equations on the grid, and no approximations to exchange operators are made. Results for electron scattering from several polyatomic molecules will be presented. Army Research Office, MURI, WN911NF-14-1-0383 and U. S. DOE DE-SC0012198 (at Texas A&M).

One-dimensional continuum electronic structure with the density-matrix renormalization group and its implications for density-functional theory.

PubMed

Stoudenmire, E M; Wagner, Lucas O; White, Steven R; Burke, Kieron

2012-08-03

We extend the density matrix renormalization group to compute exact ground states of continuum many-electron systems in one dimension with long-range interactions. We find the exact ground state of a chain of 100 strongly correlated artificial hydrogen atoms. The method can be used to simulate 1D cold atom systems and to study density-functional theory in an exact setting. To illustrate, we find an interacting, extended system which is an insulator but whose Kohn-Sham system is metallic.

Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model

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

Ozkanlar, Abdullah; Clark, Aurora E.

2012-05-23

The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structuremore » of “blue dimer” using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.« less

Quasi Sturmian basis for the two-electon continuum

NASA Astrophysics Data System (ADS)

Zaytsev, A. S.; Ancarani, L. U.; Zaytsev, S. A.

2016-02-01

A new type of basis functions is proposed to describe a two-electron continuum which arises as a final state in electron-impact ionization and double photoionization of atomic systems. We name these functions, which are calculated in terms of the recently introduced quasi Sturmian functions, Convoluted Quasi Sturmian functions (CQS); by construction, they look asymptotically like a six-dimensional spherical wave. The driven equation describing an ( e, 3 e) process on helium in the framework of the Temkin-Poet model is solved numerically in the entire space (rather than in a finite region of space) using expansions on CQS basis functions. We show that quite rapid convergence of the solution expansion can be achieved by multiplying the basis functions by the logarithmic phase factor corresponding to the Coulomb electron-electron interaction.

Dispersion-free continuum two-dimensional electronic spectrometer

PubMed Central

Zheng, Haibin; Caram, Justin R.; Dahlberg, Peter D.; Rolczynski, Brian S.; Viswanathan, Subha; Dolzhnikov, Dmitriy S.; Khadivi, Amir; Talapin, Dmitri V.; Engel, Gregory S.

2015-01-01

Electronic dynamics span broad energy scales with ultrafast time constants in the condensed phase. Two-dimensional (2D) electronic spectroscopy permits the study of these dynamics with simultaneous resolution in both frequency and time. In practice, this technique is sensitive to changes in nonlinear dispersion in the laser pulses as time delays are varied during the experiment. We have developed a 2D spectrometer that uses broadband continuum generated in argon as the light source. Using this visible light in phase-sensitive optical experiments presents new challenges in implementation. We demonstrate all-reflective interferometric delays using angled stages. Upon selecting an ~180 nm window of the available bandwidth at ~10 fs compression, we probe the nonlinear response of broadly absorbing CdSe quantum dots and electronic transitions of Chlorophyll a. PMID:24663470

Using Models for How Energetic Electrons Heat the Atmosphere During Flares

NASA Technical Reports Server (NTRS)

Allred, Joel

2011-01-01

Using models for how energetic electrons heat the atmosphere during flares, we simulate the radiative-hydrodynamic response of the lower solar atmosphere to flare heating. The simulations account for much of the non-LTE, optically thick radiative transfer that occurs in the chromosphere. Our models predict an increase in white light continuum during the flare on the order of 20%, but this is highly sensitive to the electron beam flux used in the simulation. We find that a majority of the white light continuum originates in the chromosphere as a result of Balmer and Paschen recombinations, but a significant portion also forms in the photosphere which has been heated by radiative backwarming.

Ablation of silicate particles in high-speed continuum and transition flow with application to the collection of interplanetary dust particles

NASA Technical Reports Server (NTRS)

Rulison, Aaron J.; Flagan, Richard C.; Ahrens, Thomas J.; Miller, Wayne F.

1991-01-01

The ablative deceleration of spheres in the continuum and slip regimes is studied using spherical 7.1-micron-diam soda-lime glass particles launched from vacuum at about 4500 m/sec speed through a 13-micron-thick plastic film into a capture chamber containing Xe at 0.1 or 0.2 atm pressure and 295 K temperature. The results of SEM examinations of the collected ablated particles showed that the ratio of the ablated-particle radius (Rf) to the initial radius (R0) increased with gas pressure (from Rf/R0 about 0.67 at 0.1 atm, to about 0.88 at 0.2 atm). A model was developed to describe the ablation and deceleration of spheres in high-speed continuum and slip flow. The pressure dependence predicted by the model agreed with experimental results.

Homogenization of locally resonant acoustic metamaterials towards an emergent enriched continuum.

PubMed

Sridhar, A; Kouznetsova, V G; Geers, M G D

This contribution presents a novel homogenization technique for modeling heterogeneous materials with micro-inertia effects such as locally resonant acoustic metamaterials. Linear elastodynamics is used to model the micro and macro scale problems and an extended first order Computational Homogenization framework is used to establish the coupling. Craig Bampton Mode Synthesis is then applied to solve and eliminate the microscale problem, resulting in a compact closed form description of the microdynamics that accurately captures the Local Resonance phenomena. The resulting equations represent an enriched continuum in which additional kinematic degrees of freedom emerge to account for Local Resonance effects which would otherwise be absent in a classical continuum. Such an approach retains the accuracy and robustness offered by a standard Computational Homogenization implementation, whereby the problem and the computational time are reduced to the on-line solution of one scale only.

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

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

Hu, S. X.

Here, continuum lowering is a well-known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal-/pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K-edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics (QMD) calculations basedmore » on the all-electron density-functional theory (DFT). The resulted K-edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of “single atom in box” (SAIB), developed in this work, accurately predicts K-edge locations as what ab-initio calculations provide.« less

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

DOE PAGES

Hu, S. X.

2017-08-10

Here, continuum lowering is a well-known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal-/pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K-edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics (QMD) calculations basedmore » on the all-electron density-functional theory (DFT). The resulted K-edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of “single atom in box” (SAIB), developed in this work, accurately predicts K-edge locations as what ab-initio calculations provide.« less

Yes, No, Maybe So: College Students' Attitudes Regarding Debt

ERIC Educational Resources Information Center

Zerquera, Desiree D.; McGowan, Brian L.; Ferguson, Tomika L.

2016-01-01

We examined college student attitudes regarding debt. Based on focus group interviews with 31 students from 4 different institutions within a Midwestern university system, data analysis yielded a continuum that captures students' debt approaches while enrolled in college. Findings indicate that students avoided debt completely, made intentional…

Thinking in Categories or along a Continuum: Consequences for Children's Social Judgments

ERIC Educational Resources Information Center

Master, Allison; Markman, Ellen M.; Dweck, Carol S.

2012-01-01

Can young children, forming expectations about the social world, capture differences among people without falling into the pitfalls of categorization? Categorization often leads to exaggerating differences between groups and minimizing differences within groups, resulting in stereotyping. Six studies with 4-year-old children (N = 214)…

Continuum theory of gene expression waves during vertebrate segmentation.

PubMed

Jörg, David J; Morelli, Luis G; Soroldoni, Daniele; Oates, Andrew C; Jülicher, Frank

2015-09-01

The segmentation of the vertebrate body plan during embryonic development is a rhythmic and sequential process governed by genetic oscillations. These genetic oscillations give rise to traveling waves of gene expression in the segmenting tissue. Here we present a minimal continuum theory of vertebrate segmentation that captures the key principles governing the dynamic patterns of gene expression including the effects of shortening of the oscillating tissue. We show that our theory can quantitatively account for the key features of segmentation observed in zebrafish, in particular the shape of the wave patterns, the period of segmentation and the segment length as a function of time.

Continuum theory of gene expression waves during vertebrate segmentation

PubMed Central

Jörg, David J; Morelli, Luis G; Soroldoni, Daniele; Oates, Andrew C; Jülicher, Frank

2015-01-01

Abstract The segmentation of the vertebrate body plan during embryonic development is a rhythmic and sequential process governed by genetic oscillations. These genetic oscillations give rise to traveling waves of gene expression in the segmenting tissue. Here we present a minimal continuum theory of vertebrate segmentation that captures the key principles governing the dynamic patterns of gene expression including the effects of shortening of the oscillating tissue. We show that our theory can quantitatively account for the key features of segmentation observed in zebrafish, in particular the shape of the wave patterns, the period of segmentation and the segment length as a function of time. PMID:28725158

HYDRO2GEN: Non-thermal hydrogen Balmer and Paschen emission in solar flares generated by electron beams

NASA Astrophysics Data System (ADS)

Druett, M. K.; Zharkova, V. V.

2018-03-01

Aim. Sharp rises of hard X-ray (HXR) emission accompanied by Hα line profiles with strong red-shifts up to 4 Å from the central wavelength, often observed at the onset of flares with the Specola Solare Ticinese Telescope (STT) and the Swedish Solar Telescope (SST), are not fully explained by existing radiative models. Moreover, observations of white light (WL) and Balmer continuum emission with the Interface Region Imaging Spectrograph (IRISH) reveal strong co-temporal enhancements and are often nearly co-spatial with HXR emission. These effects indicate a fast effective source of excitation and ionisation of hydrogen atoms in flaring atmospheres associated with HXR emission. In this paper, we investigate electron beams as the agents accounting for the observed hydrogen line and continuum emission. Methods: Flaring atmospheres are considered to be produced by a 1D hydrodynamic response to the injection of an electron beam defining their kinetic temperatures, densities, and macro velocities. We simulated a radiative response in these atmospheres using a fully non-local thermodynamic equilibrium (NLTE) approach for a 5-level plus continuum hydrogen atom model, considering its excitation and ionisation by spontaneous, external, and internal diffusive radiation and by inelastic collisions with thermal and beam electrons. Simultaneous steady-state and integral radiative transfer equations in all optically thick transitions (Lyman and Balmer series) were solved iteratively for all the transitions to define their source functions with the relative accuracy of 10-5. The solutions of the radiative transfer equations were found using the L2 approximation. Resulting intensities of hydrogen line and continuum emission were also calculated for Balmer and Paschen series. Results: We find that inelastic collisions with beam electrons strongly increase excitation and ionisation of hydrogen atoms from the chromosphere to photosphere. This leads to an increase in Lyman continuum radiation, which has high optical thickness, and after the beam is off it governs hydrogen ionisation and leads to the long lasting orders of magnitude enhancement of emission in Balmer and Paschen continua. The ratio of Balmer-to-other-continuum head intensities are found to be correlated with the initial flux of the beam. The height distribution of contribution functions for Paschen continuum emission indicate a close correlation with the observations of heights of WL and HXR emission reported for limb flares. This process also leads to a strong increase of wing emission (Stark's wings) in Balmer and Paschen lines, which is superimposed on large red-shifted enhancements of Hα-Hγ line emission resulting from a downward motion by hydrodynamic shocks. The simulated line profiles are shown to fit closely the observations for various flaring events.

Nanoindentation of virus capsids in a molecular model

NASA Astrophysics Data System (ADS)

Cieplak, Marek; Robbins, Mark O.

2010-01-01

A molecular-level model is used to study the mechanical response of empty cowpea chlorotic mottle virus (CCMV) and cowpea mosaic virus (CPMV) capsids. The model is based on the native structure of the proteins that constitute the capsids and is described in terms of the Cα atoms. Nanoindentation by a large tip is modeled as compression between parallel plates. Plots of the compressive force versus plate separation for CCMV are qualitatively consistent with continuum models and experiments, showing an elastic region followed by an irreversible drop in force. The mechanical response of CPMV has not been studied, but the molecular model predicts an order of magnitude higher stiffness and a much shorter elastic region than for CCMV. These large changes result from small structural changes that increase the number of bonds by only 30% and would be difficult to capture in continuum models. Direct comparison of local deformations in continuum and molecular models of CCMV shows that the molecular model undergoes a gradual symmetry breaking rotation and accommodates more strain near the walls than the continuum model. The irreversible drop in force at small separations is associated with rupturing nearly all of the bonds between capsid proteins in the molecular model, while a buckling transition is observed in continuum models.

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

Ullmann, J. L.; Kawano, T.; Baramsai, B.

The cross section for neutron capture in the continuum region has been difficult to calculate accurately. Previous results for 238 U show that including an M 1 scissors-mode contribution to the photon strength function resulted in very good agreement between calculation and measurement. Our paper extends that analysis to 234 , 236 U by using γ -ray spectra measured with the Detector for Advanced Neutron Capture Experiments (DANCE) at the Los Alamos Neutron Science Center to constrain the photon strength function used to calculate the capture cross section. Calculations using a strong scissors-mode contribution reproduced the measured γ -ray spectramore » and were in excellent agreement with the reported cross sections for all three isotopes.« less

Beyond the continuum: a multi-dimensional phase space for neutral-niche community assembly.

PubMed

Latombe, Guillaume; Hui, Cang; McGeoch, Melodie A

2015-12-22

Neutral and niche processes are generally considered to interact in natural communities along a continuum, exhibiting community patterns bounded by pure neutral and pure niche processes. The continuum concept uses niche separation, an attribute of the community, to test the hypothesis that communities are bounded by pure niche or pure neutral conditions. It does not accommodate interactions via feedback between processes and the environment. By contrast, we introduce the Community Assembly Phase Space (CAPS), a multi-dimensional space that uses community processes (such as dispersal and niche selection) to define the limiting neutral and niche conditions and to test the continuum hypothesis. We compare the outputs of modelled communities in a heterogeneous landscape, assembled by pure neutral, pure niche and composite processes. Differences in patterns under different combinations of processes in CAPS reveal hidden complexity in neutral-niche community dynamics. The neutral-niche continuum only holds for strong dispersal limitation and niche separation. For weaker dispersal limitation and niche separation, neutral and niche processes amplify each other via feedback with the environment. This generates patterns that lie well beyond those predicted by a continuum. Inferences drawn from patterns about community assembly processes can therefore be misguided when based on the continuum perspective. CAPS also demonstrates the complementary information value of different patterns for inferring community processes and captures the complexity of community assembly. It provides a general tool for studying the processes structuring communities and can be applied to address a range of questions in community and metacommunity ecology. © 2015 The Author(s).

Beyond the continuum: a multi-dimensional phase space for neutral–niche community assembly

PubMed Central

Latombe, Guillaume; McGeoch, Melodie A.

2015-01-01

Neutral and niche processes are generally considered to interact in natural communities along a continuum, exhibiting community patterns bounded by pure neutral and pure niche processes. The continuum concept uses niche separation, an attribute of the community, to test the hypothesis that communities are bounded by pure niche or pure neutral conditions. It does not accommodate interactions via feedback between processes and the environment. By contrast, we introduce the Community Assembly Phase Space (CAPS), a multi-dimensional space that uses community processes (such as dispersal and niche selection) to define the limiting neutral and niche conditions and to test the continuum hypothesis. We compare the outputs of modelled communities in a heterogeneous landscape, assembled by pure neutral, pure niche and composite processes. Differences in patterns under different combinations of processes in CAPS reveal hidden complexity in neutral–niche community dynamics. The neutral–niche continuum only holds for strong dispersal limitation and niche separation. For weaker dispersal limitation and niche separation, neutral and niche processes amplify each other via feedback with the environment. This generates patterns that lie well beyond those predicted by a continuum. Inferences drawn from patterns about community assembly processes can therefore be misguided when based on the continuum perspective. CAPS also demonstrates the complementary information value of different patterns for inferring community processes and captures the complexity of community assembly. It provides a general tool for studying the processes structuring communities and can be applied to address a range of questions in community and metacommunity ecology. PMID:26702047

Continuum theory of edge states of topological insulators: variational principle and boundary conditions.

PubMed

Medhi, Amal; Shenoy, Vijay B

2012-09-05

We develop a continuum theory to model low energy excitations of a generic four-band time reversal invariant electronic system with boundaries. We propose a variational energy functional for the wavefunctions which allows us to derive natural boundary conditions valid for such systems. Our formulation is particularly suited for developing a continuum theory of the protected edge/surface excitations of topological insulators both in two and three dimensions. By a detailed comparison of our analytical formulation with tight binding calculations of ribbons of topological insulators modelled by the Bernevig-Hughes-Zhang (BHZ) Hamiltonian, we show that the continuum theory with a natural boundary condition provides an appropriate description of the low energy physics.

Extending Quantum Chemistry of Bound States to Electronic Resonances

NASA Astrophysics Data System (ADS)

Jagau, Thomas-C.; Bravaya, Ksenia B.; Krylov, Anna I.

2017-05-01

Electronic resonances are metastable states with finite lifetime embedded in the ionization or detachment continuum. They are ubiquitous in chemistry, physics, and biology. Resonances play a central role in processes as diverse as DNA radiolysis, plasmonic catalysis, and attosecond spectroscopy. This review describes novel equation-of-motion coupled-cluster (EOM-CC) methods designed to treat resonances and bound states on an equal footing. Built on complex-variable techniques such as complex scaling and complex absorbing potentials that allow resonances to be associated with a single eigenstate of the molecular Hamiltonian rather than several continuum eigenstates, these methods extend electronic-structure tools developed for bound states to electronic resonances. Selected examples emphasize the formal advantages as well as the numerical accuracy of EOM-CC in the treatment of electronic resonances. Connections to experimental observables such as spectra and cross sections, as well as practical aspects of implementing complex-valued approaches, are also discussed.

Comparative analysis of the effects of electron and hole capture on the power characteristics of a semiconductor quantum-well laser

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

Sokolova, Z. N., E-mail: Zina.Sokolova@mail.ioffe.ru; Pikhtin, N. A.; Tarasov, I. S.

The operating characteristics of a semiconductor quantum-well laser calculated using three models are compared. These models are (i) a model not taking into account differences between the electron and hole parameters and using the electron parameters for both types of charge carriers; (ii) a model, which does not take into account differences between the electron and hole parameters and uses the hole parameters for both types of charge carriers; and (iii) a model taking into account the asymmetry between the electron and hole parameters. It is shown that, at the same velocity of electron and hole capture into an unoccupiedmore » quantum well, the laser characteristics, obtained using the three models, differ considerably. These differences are due to a difference between the filling of the electron and hole subbands in a quantum well. The electron subband is more occupied than the hole subband. As a result, at the same velocities of electron and hole capture into an empty quantum well, the effective electron-capture velocity is lower than the effective hole-capture velocity. Specifically, it is shown that for the laser structure studied the hole-capture velocity of 5 × 10{sup 5} cm/s into an empty quantum well and the corresponding electron-capture velocity of 3 × 10{sup 6} cm/s into an empty quantum well describe the rapid capture of these carriers, at which the light–current characteristic of the laser remains virtually linear up to high pump-current densities. However, an electron-capture velocity of 5 × 10{sup 5} cm/s and a corresponding hole-capture velocity of 8.4 × 10{sup 4} cm/s describe the slow capture of these carriers, causing significant sublinearity in the light–current characteristic.« less

Image charge effects on electron capture by dust grains in dusty plasmas.

PubMed

Jung, Y D; Tawara, H

2001-07-01

Electron-capture processes by negatively charged dust grains from hydrogenic ions in dusty plasmas are investigated in accordance with the classical Bohr-Lindhard model. The attractive interaction between the electron in a hydrogenic ion and its own image charge inside the dust grain is included to obtain the total interaction energy between the electron and the dust grain. The electron-capture radius is determined by the total interaction energy and the kinetic energy of the released electron in the frame of the projectile dust grain. The classical straight-line trajectory approximation is applied to the motion of the ion in order to visualize the electron-capture cross section as a function of the impact parameter, kinetic energy of the projectile ion, and dust charge. It is found that the image charge inside the dust grain plays a significant role in the electron-capture process near the surface of the dust grain. The electron-capture cross section is found to be quite sensitive to the collision energy and dust charge.

Two-proton capture on the 68Se nucleus with a new self-consistent cluster model

NASA Astrophysics Data System (ADS)

Hove, D.; Garrido, E.; Jensen, A. S.; Sarriguren, P.; Fynbo, H. O. U.; Fedorov, D. V.; Zinner, N. T.

2018-07-01

We investigate the two-proton capture reaction of the prominent rapid proton capture waiting point nucleus, 68Se, that produces the borromean nucleus 70Kr (68Se + p + p). We apply a recently formulated general model where the core nucleus, 68Se, is treated in the mean-field approximation and the three-body problem of the two valence protons and the core is solved exactly. We compare using two popular Skyrme interactions, SLy4 and SkM*. We calculate E2 electromagnetic two-proton dissociation and capture cross sections, and derive the temperature dependent capture rates. We vary the unknown 2+ resonance energy without changing any of the structures computed self-consistently for both core and valence particles. We find rates increasing quickly with temperature below 2-4 GK after which we find rates varying by about a factor of two independent of 2+ resonance energy. The capture mechanism is sequential through the f5/2 proton-core resonance, but the continuum background contributes significantly.

Parameterizations of Chromospheric Condensations in dG and dMe Model Flare Atmospheres

NASA Astrophysics Data System (ADS)

Kowalski, Adam F.; Allred, Joel C.

2018-01-01

The origin of the near-ultraviolet and optical continuum radiation in flares is critical for understanding particle acceleration and impulsive heating in stellar atmospheres. Radiative-hydrodynamic (RHD) simulations in 1D have shown that high energy deposition rates from electron beams produce two flaring layers at T ∼ 104 K that develop in the chromosphere: a cooling condensation (downflowing compression) and heated non-moving (stationary) flare layers just below the condensation. These atmospheres reproduce several observed phenomena in flare spectra, such as the red-wing asymmetry of the emission lines in solar flares and a small Balmer jump ratio in M dwarf flares. The high beam flux simulations are computationally expensive in 1D, and the (human) timescales for completing NLTE models with adaptive grids in 3D will likely be unwieldy for some time to come. We have developed a prescription for predicting the approximate evolved states, continuum optical depth, and emergent continuum flux spectra of RHD model flare atmospheres. These approximate prescriptions are based on an important atmospheric parameter: the column mass ({m}{ref}) at which hydrogen becomes nearly completely ionized at the depths that are approximately in steady state with the electron beam heating. Using this new modeling approach, we find that high energy flux density (>F11) electron beams are needed to reproduce the brightest observed continuum intensity in IRIS data of the 2014 March 29 X1 solar flare, and that variation in {m}{ref} from 0.001 to 0.02 g cm‑2 reproduces most of the observed range of the optical continuum flux ratios at the peak of M dwarf flares.

A Continuum Description of Nonlinear Elasticity, Slip and Twinning, With Application to Sapphire

DTIC Science & Technology

2009-03-01

Twinning is modelled via the isochoric term FI, and residual volume changes associated with defects are captured by the Jacobian determinant J . The...BF00126994) Farber, Y. A., Yoon, S. Y., Lagerlof, K. P. D. & Heuer, A. H. 1993 Microplasticity during high temperature indentation and the Peierls

Bogolon-mediated electron capture by impurities in hybrid Bose-Fermi systems

NASA Astrophysics Data System (ADS)

Boev, M. V.; Kovalev, V. M.; Savenko, I. G.

2018-04-01

We investigate the processes of electron capture by a Coulomb impurity center residing in a hybrid system consisting of spatially separated two-dimensional layers of electron and Bose-condensed dipolar exciton gases coupled via the Coulomb forces. We calculate the probability of the electron capture accompanied by the emission of a single Bogoliubov excitation (bogolon), similar to regular phonon-mediated scattering in solids. Furthermore, we study the electron capture mediated by the emission of a pair of bogolons in a single capture event and show that these processes not only should be treated in the same order of the perturbation theory, but also they give a more important contribution than single-bogolon-mediated capture, in contrast with regular phonon scattering.

Dynamics of Ranking Processes in Complex Systems

NASA Astrophysics Data System (ADS)

Blumm, Nicholas; Ghoshal, Gourab; Forró, Zalán; Schich, Maximilian; Bianconi, Ginestra; Bouchaud, Jean-Philippe; Barabási, Albert-László

2012-09-01

The world is addicted to ranking: everything, from the reputation of scientists, journals, and universities to purchasing decisions is driven by measured or perceived differences between them. Here, we analyze empirical data capturing real time ranking in a number of systems, helping to identify the universal characteristics of ranking dynamics. We develop a continuum theory that not only predicts the stability of the ranking process, but shows that a noise-induced phase transition is at the heart of the observed differences in ranking regimes. The key parameters of the continuum theory can be explicitly measured from data, allowing us to predict and experimentally document the existence of three phases that govern ranking stability.

Population decay time and distribution of exciton states analyzed by rate equations based on theoretical phononic and electron-collisional rate coefficients

NASA Astrophysics Data System (ADS)

Oki, Kensuke; Ma, Bei; Ishitani, Yoshihiro

2017-11-01

Population distributions and transition fluxes of the A exciton in bulk GaN are theoretically analyzed using rate equations of states of the principal quantum number n up to 5 and the continuum. These rate equations consist of the terms of radiative, electron-collisional, and phononic processes. The dependence of the rate coefficients on temperature is revealed on the basis of the collisional-radiative model of hydrogen plasma for the electron-collisional processes and theoretical formulation using Fermi's "golden rule" for the phononic processes. The respective effects of the variations in electron, exciton, and lattice temperatures are exhibited. This analysis is a base of the discussion on nonthermal equilibrium states of carrier-exciton-phonon dynamics. It is found that the exciton dissociation is enhanced even below 150 K mainly by the increase in the lattice temperature. When the thermal-equilibrium temperature increases, the population fluxes between the states of n >1 and the continuum become more dominant. Below 20 K, the severe deviation from the Saha-Boltzmann distribution occurs owing to the interband excitation flux being higher than the excitation flux from the 1 S state. The population decay time of the 1 S state at 300 K is more than ten times longer than the recombination lifetime of excitons with kinetic energy but without the upper levels (n >1 and the continuum). This phenomenon is caused by a shift of population distribution to the upper levels. This phonon-exciton-radiation model gives insights into the limitations of conventional analyses such as the ABC model, the Arrhenius plot, the two-level model (n =1 and the continuum), and the neglect of the upper levels.

Application of Mortar Coupling in Multiscale Modelling of Coupled Flow, Transport, and Biofilm Growth in Porous Media

NASA Astrophysics Data System (ADS)

Laleian, A.; Valocchi, A. J.; Werth, C. J.

2017-12-01

Multiscale models of reactive transport in porous media are capable of capturing complex pore-scale processes while leveraging the efficiency of continuum-scale models. In particular, porosity changes caused by biofilm development yield complex feedbacks between transport and reaction that are difficult to quantify at the continuum scale. Pore-scale models, needed to accurately resolve these dynamics, are often impractical for applications due to their computational cost. To address this challenge, we are developing a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled with a mortar method providing continuity at interfaces. We explore two decompositions of coupled pore-scale and continuum-scale regions to study biofilm growth in a transverse mixing zone. In the first decomposition, all reaction is confined to a pore-scale region extending the transverse mixing zone length. Only solute transport occurs in the surrounding continuum-scale regions. Relative to a fully pore-scale result, we find the multiscale model with this decomposition has a reduced run time and consistent result in terms of biofilm growth and solute utilization. In the second decomposition, reaction occurs in both an up-gradient pore-scale region and a down-gradient continuum-scale region. To quantify clogging, the continuum-scale model implements empirical relations between porosity and continuum-scale parameters, such as permeability and the transverse dispersion coefficient. Solutes are sufficiently mixed at the end of the pore-scale region, such that the initial reaction rate is accurately computed using averaged concentrations in the continuum-scale region. Relative to a fully pore-scale result, we find accuracy of biomass growth in the multiscale model with this decomposition improves as the interface between pore-scale and continuum-scale regions moves downgradient where transverse mixing is more fully developed. Also, this decomposition poses additional challenges with respect to mortar coupling. We explore these challenges and potential solutions. While recent work has demonstrated growing interest in multiscale models, further development is needed for their application to field-scale subsurface contaminant transport and remediation.

Counterintuitive electron localisation from density-functional theory with polarisable solvent models

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

Dale, Stephen G., E-mail: sdale@ucmerced.edu; Johnson, Erin R., E-mail: erin.johnson@dal.ca

2015-11-14

Exploration of the solvated electron phenomena using density-functional theory (DFT) generally results in prediction of a localised electron within an induced solvent cavity. However, it is well known that DFT favours highly delocalised charges, rendering the localisation of a solvated electron unexpected. We explore the origins of this counterintuitive behaviour using a model Kevan-structure system. When a polarisable-continuum solvent model is included, it forces electron localisation by introducing a strong energetic bias that favours integer charges. This results in the formation of a large energetic barrier for charge-hopping and can cause the self-consistent field to become trapped in local minimamore » thus converging to stable solutions that are higher in energy than the ground electronic state. Finally, since the bias towards integer charges is caused by the polarisable continuum, these findings will also apply to other classical polarisation corrections, as in combined quantum mechanics and molecular mechanics (QM/MM) methods. The implications for systems beyond the solvated electron, including cationic DNA bases, are discussed.« less

Dissipation consistent fabric tensor definition from DEM to continuum for granular media

NASA Astrophysics Data System (ADS)

Li, X. S.; Dafalias, Y. F.

2015-05-01

In elastoplastic soil models aimed at capturing the impact of fabric anisotropy, a necessary ingredient is a measure of anisotropic fabric in the form of an evolving tensor. While it is possible to formulate such a fabric tensor based on indirect phenomenological observations at the continuum level, it is more effective and insightful to have the tensor defined first based on direct particle level microstructural observations and subsequently deduce a corresponding continuum definition. A practical means able to provide such observations, at least in the context of fabric evolution mechanisms, is the discrete element method (DEM). Some DEM defined fabric tensors such as the one based on the statistics of interparticle contact normals have already gained widespread acceptance as a quantitative measure of fabric anisotropy among researchers of granular material behavior. On the other hand, a fabric tensor in continuum elastoplastic modeling has been treated as a tensor-valued internal variable whose evolution must be properly linked to physical dissipation. Accordingly, the adaptation of a DEM fabric tensor definition to a continuum constitutive modeling theory must be thermodynamically consistent in regards to dissipation mechanisms. The present paper addresses this issue in detail, brings up possible pitfalls if such consistency is violated and proposes remedies and guidelines for such adaptation within a recently developed Anisotropic Critical State Theory (ACST) for granular materials.

Conformational Modeling of Continuum Structures in Robotics and Structural Biology: A Review

PubMed Central

Chirikjian, G. S.

2016-01-01

Hyper-redundant (or snakelike) manipulators have many more degrees of freedom than are required to position and orient an object in space. They have been employed in a variety of applications ranging from search-and-rescue to minimally invasive surgical procedures, and recently they even have been proposed as solutions to problems in maintaining civil infrastructure and the repair of satellites. The kinematic and dynamic properties of snakelike robots are captured naturally using a continuum backbone curve equipped with a naturally evolving set of reference frames, stiffness properties, and mass density. When the snakelike robot has a continuum architecture, the backbone curve corresponds with the physical device itself. Interestingly, these same modeling ideas can be used to describe conformational shapes of DNA molecules and filamentous protein structures in solution and in cells. This paper reviews several classes of snakelike robots: (1) hyper-redundant manipulators guided by backbone curves; (2) flexible steerable needles; and (3) concentric tube continuum robots. It is then shown how the same mathematical modeling methods used in these robotics contexts can be used to model molecules such as DNA. All of these problems are treated in the context of a common mathematical framework based on the differential geometry of curves, continuum mechanics, and variational calculus. Both coordinate-dependent Euler-Lagrange formulations and coordinate-free Euler-Poincaré approaches are reviewed. PMID:27030786

Conformational Modeling of Continuum Structures in Robotics and Structural Biology: A Review.

PubMed

Chirikjian, G S

Hyper-redundant (or snakelike) manipulators have many more degrees of freedom than are required to position and orient an object in space. They have been employed in a variety of applications ranging from search-and-rescue to minimally invasive surgical procedures, and recently they even have been proposed as solutions to problems in maintaining civil infrastructure and the repair of satellites. The kinematic and dynamic properties of snakelike robots are captured naturally using a continuum backbone curve equipped with a naturally evolving set of reference frames, stiffness properties, and mass density. When the snakelike robot has a continuum architecture, the backbone curve corresponds with the physical device itself. Interestingly, these same modeling ideas can be used to describe conformational shapes of DNA molecules and filamentous protein structures in solution and in cells. This paper reviews several classes of snakelike robots: (1) hyper-redundant manipulators guided by backbone curves; (2) flexible steerable needles; and (3) concentric tube continuum robots. It is then shown how the same mathematical modeling methods used in these robotics contexts can be used to model molecules such as DNA. All of these problems are treated in the context of a common mathematical framework based on the differential geometry of curves, continuum mechanics, and variational calculus. Both coordinate-dependent Euler-Lagrange formulations and coordinate-free Euler-Poincaré approaches are reviewed.

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

Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

DOE PAGES

Champion, Christophe; Quinto, Michele A.; Monti, Juan M.; ...

2015-09-25

Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well asmore » their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.« less

Water versus DNA: new insights into proton track-structure modelling in radiobiology and radiotherapy.

PubMed

Champion, C; Quinto, M A; Monti, J M; Galassi, M E; Weck, P F; Fojón, O A; Hanssen, J; Rivarola, R D

2015-10-21

Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well as their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.

Measurements of the structure of an ionizing shock wave in a hydrogen-helium mixture

NASA Technical Reports Server (NTRS)

Leibowitz, L. P.

1972-01-01

Shock structure during ionization of a hydrogen-helium mixture was studied using hydrogen line and continuum emission measurements. A reaction scheme is proposed which includes hydrogen dissociation and a two-step excitation-ionization mechanism for hydrogen ionization by atom-atom and atom-electron collisions. Agreement was achieved between numerical calculations and measurements of emission intensity as a function of time for shock velocities from 13 to 20 km/sec in a 0.208 H2 - 0.792 He mixture. The electron temperature was found to be significantly different from the heavy particle temperature during much of the ionization process. Similar time histories for H beta and continuum emission indicate upper level populations of hydrogen in equilibrium with the electron concentration during the relaxation process.

Measurements of the structure of an ionizing shock wave in a hydrogen-helium mixture.

NASA Technical Reports Server (NTRS)

Leibowitz, L. P.

1973-01-01

Shock structure during ionization of a hydrogen-helium mixture has been followed using hydrogen line and continuum emission measurements. A reaction scheme is proposed which includes hydrogen dissociation and a two-step excitation-ionization mechanism for hydrogen ionization by atom-atom and atom-electron collisions. Agreement has been achieved between numerical calculations and measurements of emission intensity as a function of time for shock velocities from 13 to 20 km/sec in a 0.208 H2-0.792 He mixture. The electron temperature was found to be significantly different from the heavy particle temperature during much of the ionization process. Similar time histories for H beta and continuum emission indicate upper level populations of hydrogen in equilibrium with the electron concentration during the relaxation process.

HYDROGEN BALMER CONTINUUM IN SOLAR FLARES DETECTED BY THE INTERFACE REGION IMAGING SPECTROGRAPH (IRIS)

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

Heinzel, P.; Kleint, L., E-mail: pheinzel@asu.cas.cz

We present a novel observation of the white light flare (WLF) continuum, which was significantly enhanced during the X1 flare on 2014 March 29 (SOL2014-03-29T17:48). Data from the Interface Region Imaging Spectrograph (IRIS) in its near-UV channel show that at the peak of the continuum enhancement, the contrast at the quasi-continuum window above 2813 Å reached 100%-200% and can be even larger closer to Mg II lines. This is fully consistent with the hydrogen recombination Balmer-continuum emission, which follows an impulsive thermal and non-thermal ionization caused by the precipitation of electron beams through the chromosphere. However, a less probable photosphericmore » continuum enhancement cannot be excluded. The light curves of the Balmer continuum have an impulsive character with a gradual fading, similar to those detected recently in the optical region on the Solar Optical Telescope on board Hinode. This observation represents a first Balmer-continuum detection from space far beyond the Balmer limit (3646 Å), eliminating seeing effects known to complicate the WLF detection. Moreover, we use a spectral window so far unexplored for flare studies, which provides the potential to study the Balmer continuum, as well as many metallic lines appearing in emission during flares. Combined with future ground-based observations of the continuum near the Balmer limit, we will be able to disentangle various scenarios of the WLF origin. IRIS observations also provide a critical quantitative measure of the energy radiated in the Balmer continuum, which constrains various models of the energy transport and deposit during flares.« less

Laser pulse control of ultrafast heterogeneous electron transfer: a computational study.

PubMed

Wang, Luxia; May, Volkhard

2004-10-22

Laser pulse control of the photoinduced 90 fs charge injection from perylene into the conduction band of TiO2 is studied theoretically. The approach accounts for the electronic-ground state of the dye, the first excited state, the ionized state formed after charge injection, and the continuum of the electronic states in the conduction band, all defined vs a single reaction coordinate. To address different control tasks optimal control theory is combined with a full quantum dynamical description of the electron-vibrational motion accompanying the charge injection process. First it is proved in which way the charge injection time can be changed by tailored laser pulses. In a second step a pump-dump scheme from the perylene ground state to the first excited electronic state and back to the ground state is discussed. Because of the strong coupling of the excited perylene state to the band continuum of TiO2 this control task is more suited to an experimental test than the direct control of the charge injection.

Cross Sections for Electron Impact Excitation of Astrophysically Abundant Atoms and Ions

NASA Technical Reports Server (NTRS)

Tayal, S. S.

2006-01-01

Electron collisional excitation rates and transition probabilities are important for computing electron temperatures and densities, ionization equilibria, and for deriving elemental abundances from emission lines formed in the collisional and photoionized astrophysical plasmas. Accurate representation of target wave functions that properly account for the important correlation and relaxation effects and inclusion of coupling effects including coupling to the continuum are essential components of a reliable collision calculation. Non-orthogonal orbitals technique in multiconfiguration Hartree-Fock approach is used to calculate oscillator strengths and transition probabilities. The effect of coupling to the continuum spectrum is included through the use of pseudostates which are chosen to account for most of the dipole polarizabilities of target states. The B-spline basis is used in the R-matrix approach to calculate electron excitation collision strengths and rates. Results for oscillator strengths and electron excitation collision strengths for transitions in N I, O I, O II, O IV, S X and Fe XIV have been produced

Soft x-ray continuum radiation transmitted through metallic filters: an analytical approach to fast electron temperature measurements.

PubMed

Delgado-Aparicio, L; Tritz, K; Kramer, T; Stutman, D; Finkenthal, M; Hill, K; Bitter, M

2010-10-01

A new set of analytic formulas describes the transmission of soft x-ray continuum radiation through a metallic foil for its application to fast electron temperature measurements in fusion plasmas. This novel approach shows good agreement with numerical calculations over a wide range of plasma temperatures in contrast with the solutions obtained when using a transmission approximated by a single-Heaviside function [S. von Goeler et al., Rev. Sci. Instrum. 70, 599 (1999)]. The new analytic formulas can improve the interpretation of the experimental results and thus contribute in obtaining fast temperature measurements in between intermittent Thomson scattering data.

Using Conversation Analysis to Explore the Recurrence of a Topic in the Talk of a Boy with an Autism Spectrum Disorder

ERIC Educational Resources Information Center

Stribling, Penny; Rae, John; Dickerson, Paul

2009-01-01

Some higher functioning individuals with autism spectrum disorders (ASDs) are reported to produce perseverative talk, especially around "special interests". Topic perseveration is a form of pragmatic impairment captured in Prizant and Rydell's (1993) continuum of unconventional verbal behaviour in autism. Although widely reported, there…

Meso-scale framework for modeling granular material using computed tomography

DOE PAGES

Turner, Anne K.; Kim, Felix H.; Penumadu, Dayakar; ...

2016-03-17

Numerical modeling of unconsolidated granular materials is comprised of multiple nonlinear phenomena. Accurately capturing these phenomena, including grain deformation and intergranular forces depends on resolving contact regions several orders of magnitude smaller than the grain size. Here, we investigate a method for capturing the morphology of the individual particles using computed X-ray and neutron tomography, which allows for accurate characterization of the interaction between grains. The ability of these numerical approaches to determine stress concentrations at grain contacts is important in order to capture catastrophic splitting of individual grains, which has been shown to play a key role in themore » plastic behavior of the granular material on the continuum level. Discretization approaches, including mesh refinement and finite element type selection are presented to capture high stress concentrations at contact points between grains. The effect of a grain’s coordination number on the stress concentrations is also investigated.« less

Role of zonal flows in trapped electron mode turbulence through nonlinear gyrokinetic particle and continuum simulationa)

NASA Astrophysics Data System (ADS)

Ernst, D. R.; Lang, J.; Nevins, W. M.; Hoffman, M.; Chen, Y.; Dorland, W.; Parker, S.

2009-05-01

Trapped electron mode (TEM) turbulence exhibits a rich variety of collisional and zonal flow physics. This work explores the parametric variation of zonal flows and underlying mechanisms through a series of linear and nonlinear gyrokinetic simulations, using both particle-in-cell and continuum methods. A new stability diagram for electron modes is presented, identifying a critical boundary at ηe=1, separating long and short wavelength TEMs. A novel parity test is used to separate TEMs from electron temperature gradient driven modes. A nonlinear scan of ηe reveals fine scale structure for ηe≳1, consistent with linear expectation. For ηe<1, zonal flows are the dominant saturation mechanism, and TEM transport is insensitive to ηe. For ηe>1, zonal flows are weak, and TEM transport falls inversely with a power law in ηe. The role of zonal flows appears to be connected to linear stability properties. Particle and continuum methods are compared in detail over a range of ηe=d ln Te/d ln ne values from zero to five. Linear growth rate spectra, transport fluxes, fluctuation wavelength spectra, zonal flow shearing spectra, and correlation lengths and times are in close agreement. In addition to identifying the critical parameter ηe for TEM zonal flows, this paper takes a challenging step in code verification, directly comparing very different methods of simulating simultaneous kinetic electron and ion dynamics in TEM turbulence.

Development of a Simple Electron Transfer and Polarization Model and Its Application to Biological Systems.

PubMed

Diller, David J

2017-01-10

Here we present a new method for point charge calculation which we call Q ET (charges by electron transfer). The intent of this work is to develop a method that can be useful for studying charge transfer in large biological systems. It is based on the intuitive framework of the Q EQ method with the key difference being that the Q ET method tracks all pairwise electron transfers by augmenting the Q EQ pseudoenergy function with a distance dependent cost function for each electron transfer. This approach solves the key limitation of the Q EQ method which is its handling of formally charged groups. First, we parametrize the Q ET method by fitting to electrostatic potentials calculated using ab initio quantum mechanics on over 11,000 small molecules. On an external test set of over 2500 small molecules the Q ET method achieves a mean absolute error of 1.37 kcal/mol/electron when compared to the ab initio electrostatic potentials. Second, we examine the conformational dependence of the charges on over 2700 tripeptides. With the tripeptide data set, we show that the conformational effects account for approximately 0.4 kcal/mol/electron on the electrostatic potentials. Third, we test the Q ET method for its ability to reproduce the effects of polarization and electron transfer on 1000 water clusters. For the water clusters, we show that the Q ET method captures about 50% of the polarization and electron transfer effects. Finally, we examine the effects of electron transfer and polarizability on the electrostatic interaction between p38 and 94 small molecule ligands. When used in conjunction with the Generalized-Born continuum solvent model, polarization and electron transfer with the Q ET model lead to an average change of 17 kcal/mol on the calculated electrostatic component of ΔG.

Determination of the electron-capture coefficients and the concentration of free electrons in GaN from time-resolved photoluminescence

PubMed Central

Reshchikov, M. A.; McNamara, J. D.; Toporkov, M.; Avrutin, V.; Morkoç, H.; Usikov, A.; Helava, H.; Makarov, Yu.

2016-01-01

Point defects in high-purity GaN layers grown by hydride vapor phase epitaxy are studied by steady-state and time-resolved photoluminescence (PL). The electron-capture coefficients for defects responsible for the dominant defect-related PL bands in this material are found. The capture coefficients for all the defects, except for the green luminescence (GL1) band, are independent of temperature. The electron-capture coefficient for the GL1 band significantly changes with temperature because the GL1 band is caused by an internal transition in the related defect, involving an excited state acting as a giant trap for electrons. By using the determined electron-capture coefficients, the concentration of free electrons can be found at different temperatures by a contactless method. A new classification system is suggested for defect-related PL bands in undoped GaN. PMID:27901025

Electrostatic environment of hemes in proteins: pK(a)s of hydroxyl ligands.

PubMed

Song, Yifan; Mao, Junjun; Gunner, M R

2006-07-04

The pK(a)s of ferric aquo-heme and aquo-heme electrochemical midpoints (E(m)s) at pH 7 in sperm whale myoglobin, Aplysia myoblogin, hemoglobin I, heme oxygenase 1, horseradish peroxidase and cytochrome c oxidase were calculated with Multi-Conformation Continuum Electrostatics (MCCE). The pK(a)s span 3.3 pH units from 7.6 in heme oxygenase 1 to 10.9 in peroxidase, and the E(m)s range from -250 mV in peroxidase to 125 mV in Aplysia myoglobin. Proteins with higher in situ ferric aquo-heme pK(a)s tend to have lower E(m)s. Both changes arise from the protein stabilizing a positively charged heme. However, compared with values in solution, the protein shifts the aquo-heme E(m)s more than the pK(a)s. Thus, the protein has a larger effective dielectric constant for the protonation reaction, showing that electron and proton transfers are coupled to different conformational changes that are captured in the MCCE analysis. The calculations reveal a breakdown in the classical continuum electrostatic analysis of pairwise interactions. Comparisons with DFT calculations show that Coulomb's law overestimates the large unfavorable interactions between the ferric water-heme and positively charged groups facing the heme plane by as much as 60%. If interactions with Cu(B) in cytochrome c oxidase and Arg 38 in horseradish peroxidase are not corrected, the pK(a) calculations are in error by as much as 6 pH units. With DFT corrected interactions calculated pK(a)s and E(m)s differ from measured values by less than 1 pH unit or 35 mV, respectively. The in situ aquo-heme pK(a) is important for the function of cytochrome c oxidase since it helps to control the stoichiometry of proton uptake coupled to electron transfer [Song, Michonova-Alexova, and Gunner (2006) Biochemistry 45, 7959-7975].

A Close Look At The Relationship Between WMAP (ILC) Small-Scale Features And Galactic HI Structure

NASA Astrophysics Data System (ADS)

Verschuur, Gerrit L.

2012-05-01

Galactic HI emission profiles surrounding two pairs of features located where large-scale filaments at very different velocities overlap were decomposed into Gaussian components. Families of components defined by similarity of center velocities and line widths were identified and found to be spatially related. Each of the two pairs of HI peaks straddle a high-frequency continuum source revealed in the WMAP survey data. It is suggested that where filamentary HI features are directly interacting high-frequency continuum radiation is being produced. The previously hypothesized mechanism for producing high-frequency continuum radiation involving free-free emission from electrons in the interstellar medium, in this case created where HI filaments interact to produce fractional ionizations of order 5 to 15%, fit the data very closely. The results confirm that WMAP data on small-scale structures believed to be cosmological in origin are in fact compromised by the presence of intervening galactic sources of interstellar electrons clumped on scales typical of interstellar HI structure.

78 FR 16531 - Certain Electronic Devices for Capturing and Transmitting Images, and Components Thereof...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-15

... INTERNATIONAL TRADE COMMISSION [Investigation No. 337-TA-831] Certain Electronic Devices for Capturing and Transmitting Images, and Components Thereof; Commission Determination Not To Review an Initial... certain electronic devices for capturing and transmitting images, and components thereof. The complaint...

Development of Holmium-163 electron-capture spectroscopy with transition-edge sensors

DOE PAGES

Croce, Mark Philip; Rabin, Michael W.; Mocko, Veronika; ...

2016-08-01

Calorimetric decay energy spectroscopy of electron-capture-decaying isotopes is a promising method to achieve the sensitivity required for electron neutrino mass measurement. The very low total nuclear decay energy (Q EC < 3 keV) and short half-life (4570 years) of 163Ho make it attractive for high-precision electron-capture spectroscopy (ECS) near the kinematic endpoint, where the neutrino momentum goes to zero. In the ECS approach, an electron-capture-decaying isotope is embedded inside a microcalorimeter designed to capture and measure the energy of all the decay radiation except that of the escaping neutrino. We have developed a complete process for proton irradiation-based isotope production,more » isolation, and purification of 163Ho. We have developed transition-edge sensors for this measurement and methods for incorporating 163Ho into high-resolution microcalorimeters, and have measured the electron-capture spectrum of 163Ho. Finally, we present our work in these areas and discuss the measured spectrum and its comparison to current theory.« less

Development of Holmium-163 electron-capture spectroscopy with transition-edge sensors

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

Croce, Mark Philip; Rabin, Michael W.; Mocko, Veronika

Calorimetric decay energy spectroscopy of electron-capture-decaying isotopes is a promising method to achieve the sensitivity required for electron neutrino mass measurement. The very low total nuclear decay energy (Q EC < 3 keV) and short half-life (4570 years) of 163Ho make it attractive for high-precision electron-capture spectroscopy (ECS) near the kinematic endpoint, where the neutrino momentum goes to zero. In the ECS approach, an electron-capture-decaying isotope is embedded inside a microcalorimeter designed to capture and measure the energy of all the decay radiation except that of the escaping neutrino. We have developed a complete process for proton irradiation-based isotope production,more » isolation, and purification of 163Ho. We have developed transition-edge sensors for this measurement and methods for incorporating 163Ho into high-resolution microcalorimeters, and have measured the electron-capture spectrum of 163Ho. Finally, we present our work in these areas and discuss the measured spectrum and its comparison to current theory.« less

Ultra-fast electron capture by electrosterically-stabilized gold nanoparticles.

PubMed

Ghandi, Khashayar; Findlater, Alexander D; Mahimwalla, Zahid; MacNeil, Connor S; Awoonor-Williams, Ernest; Zahariev, Federico; Gordon, Mark S

2015-07-21

Ultra-fast pre-solvated electron capture has been observed for aqueous solutions of room-temperature ionic liquid (RTIL) surface-stabilized gold nanoparticles (AuNPs; ∼9 nm). The extraordinarily large inverse temperature dependent rate constants (k(e)∼ 5 × 10(14) M(-1) s(-1)) measured for the capture of electrons in solution suggest electron capture by the AuNP surface that is on the timescale of, and therefore in competition with, electron solvation and electron-cation recombination reactions. The observed electron transfer rates challenge the conventional notion that radiation induced biological damage would be enhanced in the presence of AuNPs. On the contrary, AuNPs stabilized by non-covalently bonded ligands demonstrate the potential to quench radiation-induced electrons, indicating potential applications in fields ranging from radiation therapy to heterogeneous catalysis.

Measurement of the beta+ and orbital electron-capture decay rates in fully ionized, hydrogenlike, and heliumlike 140Pr ions.

PubMed

Litvinov, Yu A; Bosch, F; Geissel, H; Kurcewicz, J; Patyk, Z; Winckler, N; Batist, L; Beckert, K; Boutin, D; Brandau, C; Chen, L; Dimopoulou, C; Fabian, B; Faestermann, T; Fragner, A; Grigorenko, L; Haettner, E; Hess, S; Kienle, P; Knöbel, R; Kozhuharov, C; Litvinov, S A; Maier, L; Mazzocco, M; Montes, F; Münzenberg, G; Musumarra, A; Nociforo, C; Nolden, F; Pfützner, M; Plass, W R; Prochazka, A; Reda, R; Reuschl, R; Scheidenberger, C; Steck, M; Stöhlker, T; Torilov, S; Trassinelli, M; Sun, B; Weick, H; Winkler, M

2007-12-31

We report on the first measurement of the beta+ and orbital electron-capture decay rates of 140Pr nuclei with the simplest electron configurations: bare nuclei, hydrogenlike, and heliumlike ions. The measured electron-capture decay constant of hydrogenlike 140Pr58+ ions is about 50% larger than that of heliumlike 140Pr57+ ions. Moreover, 140Pr ions with one bound electron decay faster than neutral 140Pr0+ atoms with 59 electrons. To explain this peculiar observation one has to take into account the conservation of the total angular momentum, since only particular spin orientations of the nucleus and of the captured electron can contribute to the allowed decay.

Constraining the calculation of U 234 , 236 , 238 ( n , γ ) cross sections with measurements of the γ -ray spectra at the DANCE facility

DOE PAGES

Ullmann, J. L.; Kawano, T.; Baramsai, B.; ...

2017-08-31

The cross section for neutron capture in the continuum region has been difficult to calculate accurately. Previous results for 238 U show that including an M 1 scissors-mode contribution to the photon strength function resulted in very good agreement between calculation and measurement. Our paper extends that analysis to 234 , 236 U by using γ -ray spectra measured with the Detector for Advanced Neutron Capture Experiments (DANCE) at the Los Alamos Neutron Science Center to constrain the photon strength function used to calculate the capture cross section. Calculations using a strong scissors-mode contribution reproduced the measured γ -ray spectramore » and were in excellent agreement with the reported cross sections for all three isotopes.« less

Constraining the calculation of 234,236,238U (n ,γ ) cross sections with measurements of the γ -ray spectra at the DANCE facility

NASA Astrophysics Data System (ADS)

Ullmann, J. L.; Kawano, T.; Baramsai, B.; Bredeweg, T. A.; Couture, A.; Haight, R. C.; Jandel, M.; O'Donnell, J. M.; Rundberg, R. S.; Vieira, D. J.; Wilhelmy, J. B.; Krtička, M.; Becker, J. A.; Chyzh, A.; Wu, C. Y.; Mitchell, G. E.

2017-08-01

The cross section for neutron capture in the continuum region has been difficult to calculate accurately. Previous results for 238U show that including an M 1 scissors-mode contribution to the photon strength function resulted in very good agreement between calculation and measurement. This paper extends that analysis to U,236234 by using γ -ray spectra measured with the Detector for Advanced Neutron Capture Experiments (DANCE) at the Los Alamos Neutron Science Center to constrain the photon strength function used to calculate the capture cross section. Calculations using a strong scissors-mode contribution reproduced the measured γ -ray spectra and were in excellent agreement with the reported cross sections for all three isotopes.

Creep Tests and Modeling Based on Continuum Damage Mechanics for T91 and T92 Steels

NASA Astrophysics Data System (ADS)

Pan, J. P.; Tu, S. H.; Zhu, X. W.; Tan, L. J.; Hu, B.; Wang, Q.

2017-12-01

9-11%Cr ferritic steels play an important role in high-temperature and high-pressure boilers of advanced power plants. In this paper, a continuum damage mechanics (CDM)-based creep model was proposed to study the creep behavior of T91 and T92 steels at high temperatures. Long-time creep tests were performed for both steels under different conditions. The creep rupture data and creep curves obtained from creep tests were captured well by theoretical calculation based on the CDM model over a long creep time. It is shown that the developed model is able to predict creep data for the two ferritic steels accurately up to tens of thousands of hours.

Toward an alcohol use disorder continuum using item response theory: results from the National Epidemiologic Survey on Alcohol and Related Conditions.

PubMed

Saha, Tulshi D; Chou, S Patricia; Grant, Bridget F

2006-07-01

Item response theory (IRT) was used to determine whether the DSM-IV diagnostic criteria for alcohol abuse and dependence are arrayed along a continuum of severity. Data came from a large nationally representative sample of the US population, 18 years and older. A two-parameter logistic IRT model was used to determine the severity and discrimination of each DSM-IV criterion. Differential criterion functioning (DCF) was also assessed across subgroups of the population defined by sex, age and race-ethnicity. All DSM-IV alcohol abuse and dependence criteria, except alcohol-related legal problems, formed a continuum of alcohol use disorder severity. Abuse and dependence criteria did not consistently tap the mildest or more severe end of the continuum respectively, and several criteria were identified as potentially redundant. The drinking in larger amounts or for longer than intended dependence criterion had the greatest discrimination and lowest severity than any other criterion. Although several criteria were found to function differentially between subgroups defined in terms of sex and age, there was evidence that the generalizability and validity of the criterion forming the continuum remained intact at the test score level. DSM-IV diagnostic criteria for alcohol abuse and dependence form a continuum of severity, calling into question the abuse-dependence distinction in the DSM-IV and the interpretation of abuse as a milder disorder than dependence. The criteria tapped the more severe end of the alcohol use disorder continuum, highlighting the need to identify other criteria capturing the mild to intermediate range of the severity. The drinking larger amounts or longer than intended dependence criterion may be a bridging criterion between drinking patterns that incur risk of alcohol use disorder at the milder end of the continuum, with tolerance, withdrawal, impaired control and serious social and occupational dysfunction at the more severe end of the alcohol use disorder continuum. Future IRT and other dimensional analyses hold great promise in informing revisions to categorical classifications and constructing new dimensional classifications of alcohol use disorders based on the DSM and the ICD.

Comparison of solar hard X-ray and UV line and continuum bursts with high time resolution

NASA Technical Reports Server (NTRS)

Orwig, L. E.; Woodgate, B. E.

1986-01-01

A comparison of data sets from the UV Spectrometer and Polarimeter and Hard X-ray Burst Spectrometer instruments on SMM has established the close relationship of the impulsive phase hard X-ray and UV continuum and OV line emissions, lending support to the notion that they have a similar origin low in the solar atmosphere. These results severely constrain models that attempt to explain impulsive phase hard X-rays and UV emission; alternative processes of impulsive-phase UV continuum production should accordingly be considered. Attention is given to an electron beam 'hole boring' mechanism and a photoionization radiation transport mechanism.

Accelerated Electron-Beam Formation with a High Capture Coefficient in a Parallel Coupled Accelerating Structure

NASA Astrophysics Data System (ADS)

Chernousov, Yu. D.; Shebolaev, I. V.; Ikryanov, I. M.

2018-01-01

An electron beam with a high (close to 100%) coefficient of electron capture into the regime of acceleration has been obtained in a linear electron accelerator based on a parallel coupled slow-wave structure, electron gun with microwave-controlled injection current, and permanent-magnet beam-focusing system. The high capture coefficient was due to the properties of the accelerating structure, beam-focusing system, and electron-injection system. Main characteristics of the proposed systems are presented.

EHR Documentation: The Hype and the Hope for Improving Nursing Satisfaction and Quality Outcomes.

PubMed

OʼBrien, Ann; Weaver, Charlotte; Settergren, Theresa Tess; Hook, Mary L; Ivory, Catherine H

2015-01-01

The phenomenon of "data rich, information poor" in today's electronic health records (EHRs) is too often the reality for nursing. This article proposes the redesign of nursing documentation to leverage EHR data and clinical intelligence tools to support evidence-based, personalized nursing care across the continuum. The principles consider the need to optimize nurses' documentation efficiency while contributing to knowledge generation. The nursing process must be supported by EHRs through integration of best care practices: seamless workflows that display the right tools, evidence-based content, and information at the right time for optimal clinical decision making. Design of EHR documentation must attain a balance that ensures the capture of nursing's impact on safety, quality, highly reliable care, patient engagement, and satisfaction, yet minimizes "death by data entry." In 2014, a group of diverse informatics leaders from practice, academia, and the vendor community formed to address how best to transform electronic documentation to provide knowledge at the point of care and to deliver value to front line nurses and nurse leaders. As our health care system moves toward reimbursement on the basis of quality outcomes and prevention, the value of nursing data in this business proposition will become a key differentiator for health care organizations' economic success.

Photoconductive gain and quantum efficiency of remotely doped Ge/Si quantum dot photodetectors

NASA Astrophysics Data System (ADS)

Yakimov, A. I.; Kirienko, V. V.; Armbrister, V. A.; Bloshkin, A. A.; Dvurechenskii, A. V.; Shklyaev, A. A.

2016-10-01

We study the effect of quantum dot charging on the mid-infrared photocurrent, optical gain, hole capture probability, and absorption quantum efficiency in remotely delta-doped Ge/Si quantum dot photodetectors. The dot occupation with holes is controlled by varying dot and doping densities. From our investigations of samples doped to contain from about one to nine holes per dot we observe an over 10 times gain enhancement and similar suppression of the hole capture probability with increased carrier population. The data are explained by quenching the capture process and increasing the photoexcited hole lifetime due to formation of the repulsive Coulomb potential of the extra holes inside the quantum dots. The normal incidence quantum efficiency is found to be strongly asymmetric with respect to applied bias polarity. Based on the polarization-dependent absorption measurements it is concluded that, at a positive voltage, when holes move toward the nearest δ-doping plane, photocurrent is originated from the bound-to-continuum transitions of holes between the ground state confined in Ge dots and the extended states of the Si matrix. At a negative bias polarity, the photoresponse is caused by optical excitation to a quasibound state confined near the valence band edge with subsequent tunneling to the Si valence band. In a latter case, the possibility of hole transfer into continuum states arises from the electric field generated by charge distributed between quantum dots and delta-doping planes.

Mesoscale Thermodynamically motivated Statistical Mechanics based Kinetic Model for Sintering monoliths

NASA Astrophysics Data System (ADS)

Mohan, Nisha

Modeling the evolution of microstructure during sintering is a persistent challenge in ceramics science, although needed as the microstructure impacts properties of an engineered material. Bridging the gap between microscopic and continuum models, kinetic Monte Carlo (kMC) methods provide a stochastic approach towards sintering and microstructure evolution. These kMC models work at the mesoscale, with length and time-scales between those of atomistic and continuum approaches. We develop a sintering/compacting model for the two-phase sintering of boron nitride ceramics and allotropes alike. Our formulation includes mechanisms for phase transformation between h-BN and c-BN and takes into account thermodynamics of pressure and temperature on interaction energies and mechanism rates. In addition to replicating the micro-structure evolution observed in experiments, it also captures the phase diagram of Boron Nitride materials. Results have been analyzed in terms of phase diagrams and crystal growth. It also serves with insights to guide the choice of additives and conditions for the sintering process.While detailed time and spatial resolutions are lost in any MC, the progression of stochastic events still captures plausible local energy minima and long-time temporal developments. DARPA.

Mind the Gap: A Semicontinuum Model for Discrete Electrical Propagation in Cardiac Tissue.

PubMed

Costa, Caroline Mendonca; Silva, Pedro Andre Arroyo; dos Santos, Rodrigo Weber

2016-04-01

Electrical propagation in cardiac tissue is a discrete or discontinuous phenomenon that reflects the complexity of the anatomical structures and their organization in the heart, such as myocytes, gap junctions, microvessels, and extracellular matrix, just to name a few. Discrete models or microscopic and discontinuous models are, so far, the best options to accurately study how structural properties of cardiac tissue influence electrical propagation. These models are, however, inappropriate in the context of large scale simulations, which have been traditionally performed by the use of continuum and macroscopic models, such as the monodomain and the bidomain models. However, continuum models may fail to reproduce many important physiological and physiopathological aspects of cardiac electrophysiology, for instance, those related to slow conduction. In this study, we develop a new mathematical model that combines characteristics of both continuum and discrete models. The new model was evaluated in scenarios of low gap-junctional coupling, where slow conduction is observed, and was able to reproduce conduction block, increase of the maximum upstroke velocity and of the repolarization dispersion. None of these features can be captured by continuum models. In addition, the model overcomes a great disadvantage of discrete models, as it allows variation of the spatial resolution within a certain range.

Filters for Improvement of Multiscale Data from Atomistic Simulations

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

Gardner, David J.; Reynolds, Daniel R.

Multiscale computational models strive to produce accurate and efficient numerical simulations of systems involving interactions across multiple spatial and temporal scales that typically differ by several orders of magnitude. Some such models utilize a hybrid continuum-atomistic approach combining continuum approximations with first-principles-based atomistic models to capture multiscale behavior. By following the heterogeneous multiscale method framework for developing multiscale computational models, unknown continuum scale data can be computed from an atomistic model. Concurrently coupling the two models requires performing numerous atomistic simulations which can dominate the computational cost of the method. Furthermore, when the resulting continuum data is noisy due tomore » sampling error, stochasticity in the model, or randomness in the initial conditions, filtering can result in significant accuracy gains in the computed multiscale data without increasing the size or duration of the atomistic simulations. In this work, we demonstrate the effectiveness of spectral filtering for increasing the accuracy of noisy multiscale data obtained from atomistic simulations. Moreover, we present a robust and automatic method for closely approximating the optimum level of filtering in the case of additive white noise. By improving the accuracy of this filtered simulation data, it leads to a dramatic computational savings by allowing for shorter and smaller atomistic simulations to achieve the same desired multiscale simulation precision.« less

Filters for Improvement of Multiscale Data from Atomistic Simulations

DOE PAGES

Gardner, David J.; Reynolds, Daniel R.

2017-01-05

Multiscale computational models strive to produce accurate and efficient numerical simulations of systems involving interactions across multiple spatial and temporal scales that typically differ by several orders of magnitude. Some such models utilize a hybrid continuum-atomistic approach combining continuum approximations with first-principles-based atomistic models to capture multiscale behavior. By following the heterogeneous multiscale method framework for developing multiscale computational models, unknown continuum scale data can be computed from an atomistic model. Concurrently coupling the two models requires performing numerous atomistic simulations which can dominate the computational cost of the method. Furthermore, when the resulting continuum data is noisy due tomore » sampling error, stochasticity in the model, or randomness in the initial conditions, filtering can result in significant accuracy gains in the computed multiscale data without increasing the size or duration of the atomistic simulations. In this work, we demonstrate the effectiveness of spectral filtering for increasing the accuracy of noisy multiscale data obtained from atomistic simulations. Moreover, we present a robust and automatic method for closely approximating the optimum level of filtering in the case of additive white noise. By improving the accuracy of this filtered simulation data, it leads to a dramatic computational savings by allowing for shorter and smaller atomistic simulations to achieve the same desired multiscale simulation precision.« less

Studies on solar hard X-Rays and gamma-rays: Compton backscatter, anisotropy, polarization and evidence for two phases of acceleration. Ph.D. Thesis - Maryland Univ.

NASA Technical Reports Server (NTRS)

Bai, T.

1977-01-01

Observations of solar X-rays and gamma-rays from large flares show that the hard X-ray spectrum extends into the gamma ray region, where a flattening in the spectrum of the continuum emission is observed above about 1 MeV. This emission is believed to be due to bremsstrahlung. In addition to electron-proton collisions, at energies greater than approximately 500 keV, bremsstrahlung due to electron-electron collisions becomes significant. Bremsstrahlung production was calculated for a variety of electron spectra extending from the nonrelativistic region to relativistic energies and electron-electron bremsstrahlung is taken into account. By comparing these calculations with data, it is shown that the flattening in the spectrum of the continuum emission can be best explained by an electron spectrum consisting of two distinctive components. This evidence, together with information on the X-ray and gamma ray time profiles, implied the existence of two phases of acceleration. The first phase accelerates electrons mainly up to about several hundred keV; the second phase accelerates a small fraction of the electrons accelerated in the first phase to relativistic energies and accelerates protons to tens and hundreds of MeV.

Routes to formation of highly excited neutral atoms in the break-up of strongly driven hydrogen molecule

NASA Astrophysics Data System (ADS)

Emmanouilidou, Agapi

2012-06-01

We present a theoretical quasiclassical treatment of the formation, during Coulomb explosion, of highly excited neutral H atoms for strongly-driven hydrogen molecule. This process, where after the laser field is turned off, one electron escapes to the continuum while the other occupies a Rydberg state, was recently reported in an experimental study in Phys. Rev. Lett 102, 113002 (2009). We find that two-electron effects are important in order to correctly account for all pathways leading to highly excited neutral hydrogen formation [1]. We identify two pathways where the electron that escapes to the continuum does so either very quickly or after remaining bound for a few periods of the laser field. These two pathways of highly excited neutral H formation have distinct traces in the probability distribution of the escaping electron momentum components. [4pt] [1] A. Emmanouilidou, C. Lazarou, A. Staudte and U. Eichmann, Phys. Rev. A (Rapid) 85 011402 (2012).

ALMA BAND 8 CONTINUUM EMISSION FROM ORION SOURCE I

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

Hirota, Tomoya; Matsumoto, Naoko; Machida, Masahiro N.

2016-12-20

We have measured continuum flux densities of a high-mass protostar candidate, a radio source I in the Orion KL region (Orion Source I) using the Atacama Large Millimeter/Submillimeter Array (ALMA) at band 8 with an angular resolution of 0.″1. The continuum emission at 430, 460, and 490 GHz associated with Source I shows an elongated structure along the northwest–southeast direction perpendicular to the so-called low-velocity bipolar outflow. The deconvolved size of the continuum source, 90 au × 20 au, is consistent with those reported previously at other millimeter/submillimeter wavelengths. The flux density can be well fitted to the optically thick blackbody spectral energy distribution, and the brightness temperaturemore » is evaluated to be 700–800 K. It is much lower than that in the case of proton–electron or H{sup −} free–free radiations. Our data are consistent with the latest ALMA results by Plambeck and Wright, in which the continuum emission was proposed to arise from the edge-on circumstellar disk via thermal dust emission, unless the continuum source consists of an unresolved structure with a smaller beam filling factor.« less

Dynamical orientation effects in atomic ionization by impact of protons and positrons

NASA Astrophysics Data System (ADS)

Fregenal, Daniel; Barrachina, Raúl; Bernardi, Guillermo; Suárez, Sergio; Fiol, Juan

2011-10-01

Recent results in ionization collisions with positrons and protons showed that just above the two-body threshold, for electron velocities close to the final projectile's velocity, the electron-projectile continuum dipole is narrowly oriented along the direction of motion of its centre-of-mass, with the negative charge pointing towards the residual target. Although a forward-backward asymmetry in the vicinity of the two-body threshold has been studied many year ago in ion impact ionization collisions, that was by far a much milder effect that left no fingerprint on the cusp position. Our results show that the phenomena is present for ionization by impact of both protons and positrons. In this communication, through measurements on H+ + He and calculations we analyze in detail this effect that can be linked to a dynamical alignment of the two-body subsystem in the continuum. Recent results in ionization collisions with positrons and protons showed that just above the two-body threshold, for electron velocities close to the final projectile's velocity, the electron-projectile continuum dipole is narrowly oriented along the direction of motion of its centre-of-mass, with the negative charge pointing towards the residual target. Although a forward-backward asymmetry in the vicinity of the two-body threshold has been studied many year ago in ion impact ionization collisions, that was by far a much milder effect that left no fingerprint on the cusp position. Our results show that the phenomena is present for ionization by impact of both protons and positrons. In this communication, through measurements on H+ + He and calculations we analyze in detail this effect that can be linked to a dynamical alignment of the two-body subsystem in the continuum. This work was partially supported by the Consejo Nacional de Investigaciones Cientificas y Tecnicas, Universidad Nacional de Cuyo and Fundacion Balseiro.

Exact transition probabilities for a linear sweep through a Kramers-Kronig resonance

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

Sun, Chen; Sinitsyn, Nikolai A.

2015-11-19

We consider a localized electronic spin controlled by a circularly polarized optical beam and an external magnetic field. When the frequency of the beam is tuned near an optical resonance with a continuum of higher energy states, effective magnetic fields are induced on the two-level system via the inverse Faraday effect. We explore the process in which the frequency of the beam is made linearly time-dependent so that it sweeps through the optical resonance, starting and ending at the values far away from it. In addition to changes of spin states, Kramers-Kronig relations guarantee that a localized electron can alsomore » escape into a continuum of states. We argue that probabilities of transitions between different possible electronic states after such a sweep of the optical frequency can be found exactly, regardless the shape of the resonance. In conclusion, we also discuss extension of our results to multistate systems.« less

Microscopic and continuum descriptions of Janus motor fluid flow fields

PubMed Central

Reigh, Shang Yik; Schofield, Jeremy; Kapral, Raymond

2016-01-01

Active media, whose constituents are able to move autonomously, display novel features that differ from those of equilibrium systems. In addition to naturally occurring active systems such as populations of swimming bacteria, active systems of synthetic self-propelled nanomotors have been developed. These synthetic systems are interesting because of their potential applications in a variety of fields. Janus particles, synthetic motors of spherical geometry with one hemisphere that catalyses the conversion of fuel to product and one non-catalytic hemisphere, can propel themselves in solution by self-diffusiophoresis. In this mechanism, the concentration gradient generated by the asymmetric catalytic activity leads to a force on the motor that induces fluid flows in the surrounding medium. These fluid flows are studied in detail through microscopic simulations of Janus motor motion and continuum theory. It is shown that continuum theory is able to capture many, but not all, features of the dynamics of the Janus motor and the velocity fields of the fluid. This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’. PMID:27698037

Generating Facial Expressions Using an Anatomically Accurate Biomechanical Model.

PubMed

Wu, Tim; Hung, Alice; Mithraratne, Kumar

2014-11-01

This paper presents a computational framework for modelling the biomechanics of human facial expressions. A detailed high-order (Cubic-Hermite) finite element model of the human head was constructed using anatomical data segmented from magnetic resonance images. The model includes a superficial soft-tissue continuum consisting of skin, the subcutaneous layer and the superficial Musculo-Aponeurotic system. Embedded within this continuum mesh, are 20 pairs of facial muscles which drive facial expressions. These muscles were treated as transversely-isotropic and their anatomical geometries and fibre orientations were accurately depicted. In order to capture the relative composition of muscles and fat, material heterogeneity was also introduced into the model. Complex contact interactions between the lips, eyelids, and between superficial soft tissue continuum and deep rigid skeletal bones were also computed. In addition, this paper investigates the impact of incorporating material heterogeneity and contact interactions, which are often neglected in similar studies. Four facial expressions were simulated using the developed model and the results were compared with surface data obtained from a 3D structured-light scanner. Predicted expressions showed good agreement with the experimental data.

Algorithm refinement for stochastic partial differential equations: II. Correlated systems

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

Alexander, Francis J.; Garcia, Alejandro L.; Tartakovsky, Daniel M.

2005-08-10

We analyze a hybrid particle/continuum algorithm for a hydrodynamic system with long ranged correlations. Specifically, we consider the so-called train model for viscous transport in gases, which is based on a generalization of the random walk process for the diffusion of momentum. This discrete model is coupled with its continuous counterpart, given by a pair of stochastic partial differential equations. At the interface between the particle and continuum computations the coupling is by flux matching, giving exact mass and momentum conservation. This methodology is an extension of our stochastic Algorithm Refinement (AR) hybrid for simple diffusion [F. Alexander, A. Garcia,more » D. Tartakovsky, Algorithm refinement for stochastic partial differential equations: I. Linear diffusion, J. Comput. Phys. 182 (2002) 47-66]. Results from a variety of numerical experiments are presented for steady-state scenarios. In all cases the mean and variance of density and velocity are captured correctly by the stochastic hybrid algorithm. For a non-stochastic version (i.e., using only deterministic continuum fluxes) the long-range correlations of velocity fluctuations are qualitatively preserved but at reduced magnitude.« less

Continuum modeling of cooperative traffic flow dynamics

NASA Astrophysics Data System (ADS)

Ngoduy, D.; Hoogendoorn, S. P.; Liu, R.

2009-07-01

This paper presents a continuum approach to model the dynamics of cooperative traffic flow. The cooperation is defined in our model in a way that the equipped vehicle can issue and receive a warning massage when there is downstream congestion. Upon receiving the warning massage, the (up-stream) equipped vehicle will adapt the current desired speed to the speed at the congested area in order to avoid sharp deceleration when approaching the congestion. To model the dynamics of such cooperative systems, a multi-class gas-kinetic theory is extended to capture the adaptation of the desired speed of the equipped vehicle to the speed at the downstream congested traffic. Numerical simulations are carried out to show the influence of the penetration rate of the equipped vehicles on traffic flow stability and capacity in a freeway.

Dilation and Hypertrophy: A Cell-Based Continuum Mechanics Approach Towards Ventricular Growth and Remodeling

NASA Astrophysics Data System (ADS)

Ulerich, J.; Göktepe, S.; Kuhl, E.

This manuscript presents a continuum approach towards cardiac growth and remodeling that is capable to predict chronic maladaptation of the heart in response to changes in mechanical loading. It is based on the multiplicative decomposition of the deformation gradient into and elastic and a growth part. Motivated by morphological changes in cardiomyocyte geometry, we introduce an anisotropic growth tensor that can capture both hypertrophic wall thickening and ventricular dilation within one generic concept. In agreement with clinical observations, we propose wall thickening to be a stress-driven phenomenon whereas dilation is introduced as a strain-driven process. The features of the proposed approach are illustrated in terms of the adaptation of thin heart slices and in terms overload-induced dilation in a generic bi-ventricular heart model.

Continuum Model for River Networks

NASA Astrophysics Data System (ADS)

Giacometti, Achille; Maritan, Amos; Banavar, Jayanth R.

1995-07-01

The effects of erosion, avalanching, and random precipitation are captured in a simple stochastic partial differential equation for modeling the evolution of river networks. Our model leads to a self-organized structured landscape and to abstraction and piracy of the smaller tributaries as the evolution proceeds. An algebraic distribution of the average basin areas and a power law relationship between the drainage basin area and the river length are found.

After-Action Reports: Capturing Lessons Learned and Identifying Areas for Improvement. Lessons Learned from School Crises and Emergencies. Volume 2, Issue 1, 2007

ERIC Educational Resources Information Center

US Department of Education, 2007

2007-01-01

"Lessons Learned" is a series of publications that are a brief recounting of actual school emergencies and crises. This issue of "Lessons Learned" addresses after-action reports, which are an integral part of the emergency preparedness planning continuum and support effective crisis response. After-action reports have a threefold purpose. They…

Electron impact excitation of higher energy states of molecular oxygen in the atmosphere of Europa

NASA Astrophysics Data System (ADS)

Campbell, L.; Tanaka, H.; Kato, H.; Jayaraman, S.; Brunger, M. J.

2012-01-01

Recent measurements of integral cross sections for electron impact excitation of the Schumann-Runge continuum, longest band and second band of molecular oxygen are applied to calculations of emissions from the atmosphere of Europa. Molecules excited to these bands predissociate, producing O(1D) (excited oxygen) atoms which subsequently decay to produce 630.0-nm radiation. Radiation of this wavelength is also produced by direct excitation of O atoms and by the recombination of O _2^+ + 2 with electrons, but these two processes also produce O(1S) atoms which then emit at 557.7 nm. It is shown by modeling that the ratio of 630.0-nm to 557.7-nm is sensitive to the relative importance of the three processes, suggesting that the ratio would be a useful remote sensing probe in the atmosphere of Europa. In particular, the excitation of the Schumann-Runge continuum, longest band and second band is produced by magnetospheric electrons while the recombination is produced by secondary electrons produced in the atmosphere. This difference raises the possibility of determination of the secondary electron spectrum by measurement of light emissions.

The electron-cyclotron maser instability as a source of plasma radiation. [Solar radio bursts

NASA Technical Reports Server (NTRS)

Winglee, R. M.; Dulk, G. A.

1986-01-01

The generation of continuum bursts from the sun at dm and m wavelengths (in particular, type IV bursts) via the electron-cyclotron-maser instability is examined. The maser instability can be driven by an electron distribution with either a loss-cone anisotropy or a peak at large pitch angles. For omega(p)/Omega(e) much greater than 1, the maser emission is produced by electrons interacting through a harmonic (cyclotron) resonance and is electrostatic, being in the upper hybrid mode at frequencies approximately equal to omega(p). Coalescence processes are required to convert the electrostatic waves into transverse radiation which can escape from the source region. Whether the resultant spectrum is nearly a smooth continuum or has a zebra-stripe pattern (both of which occur in type IV bursts) depends on the form of the electron distribution, inhomogeneities in the density and magnetic field, and whether the maser reaches saturation. For at least the case of some type IV dm bursts with fine structure, comparison with observations seems to indicate that the electrons producing the emission are more likely to have a loss-cone distribution, and that the maser instability is not at saturation.

Noise, gain, and capture probability of p-type InAs-GaAs quantum-dot and quantum dot-in-well infrared photodetectors

NASA Astrophysics Data System (ADS)

Wolde, Seyoum; Lao, Yan-Feng; Unil Perera, A. G.; Zhang, Y. H.; Wang, T. M.; Kim, J. O.; Schuler-Sandy, Ted; Tian, Zhao-Bing; Krishna, S.

2017-06-01

We report experimental results showing how the noise in a Quantum-Dot Infrared photodetector (QDIP) and Quantum Dot-in-a-well (DWELL) varies with the electric field and temperature. At lower temperatures (below ˜100 K), the noise current of both types of detectors is dominated by generation-recombination (G-R) noise which is consistent with a mechanism of fluctuations driven by the electric field and thermal noise. The noise gain, capture probability, and carrier life time for bound-to-continuum or quasi-bound transitions in DWELL and QDIP structures are discussed. The capture probability of DWELL is found to be more than two times higher than the corresponding QDIP. Based on the analysis, structural parameters such as the numbers of active layers, the surface density of QDs, and the carrier capture or relaxation rate, type of material, and electric field are some of the optimization parameters identified to improve the gain of devices.

Thermal Neutron Capture onto the Stable Tungsten Isotopes

NASA Astrophysics Data System (ADS)

Hurst, A. M.; Firestone, R. B.; Sleaford, B. W.; Summers, N. C.; Revay, Zs.; Szentmiklósi, L.; Belgya, T.; Basunia, M. S.; Capote, R.; Choi, H.; Dashdorj, D.; Escher, J.; Krticka, M.; Nichols, A.

2012-02-01

Thermal neutron-capture measurements of the stable tungsten isotopes have been carried out using the guided thermal-neutron beam at the Budapest Reactor. Prompt singles spectra were collected and analyzed using the HYPERMET γ-ray analysis software package for the compound tungsten systems 183W, 184W, and 187W, prepared from isotopically-enriched samples of 182W, 183W, and 186W, respectively. These new data provide both confirmation and new insights into the decay schemes and structure of the tungsten isotopes reported in the Evaluated Gamma-ray Activation File based upon previous elemental analysis. The experimental data have also been compared to Monte Carlo simulations of γ-ray emission following the thermal neutron-capture process using the statistical-decay code DICEBOX. Together, the experimental cross sections and modeledfeeding contribution from the quasi continuum, have been used to determine the total radiative thermal neutron-capture cross sections for the tungsten isotopes and provide improved decay-scheme information for the structural- and neutron-data libraries.

Electron-ion continuum-continuum mixing in dissociative recombination

NASA Technical Reports Server (NTRS)

Guberman, Steven L.

1993-01-01

In recent calculations on the dissociative recombination (DR) of the v=1 vibrational level of the ground state of N2(+), N2(+)(v=1) + e(-) yields N + N, we have observed an important continuun-continuum mixing process involving the open channels on both sides of N2(+)(v=1) + e(-) yields N2(+)(v=0) + e(-). In vibrational relaxation by electron impact (immediately above) the magnitude of the cross section depends upon the strength of the interaction between these continua. In DR of the v=1 ion level, these continua can also interact in the entrance channel, and the mixing can have a profound effect upon the DR cross section from v=1, as we illustrate in this paper. In our theoretical calculations of N2(+) DR using multichannel quantum defect theory (MQDT), the reactants and products in the two above equations are described simultaneously. This allows us to calculate vibrational relaxation and excitation cross sections as well as DR cross sections. In order to understand the mixing described above, we first present a brief review of the prior results for DR of the v=0 level of N2(+).

NuSTAR constraints on coronal cutoffs in Swift-BAT selected Seyfert 1 AGN

NASA Astrophysics Data System (ADS)

Kamraj, Nikita; Harrison, Fiona; Balokovic, Mislav; Brightman, Murray; Stern, Daniel

2017-08-01

The continuum X-ray emission from Active Galactic Nuclei (AGN) is believed to originate in a hot, compact corona above the accretion disk. Compton upscattering of UV photons from the inner accretion disk by coronal electrons produces a power law X-ray continuum with a cutoff at energies determined by the electron temperature. The NuSTAR observatory, with its high sensitivity in hard X-rays, has enabled detailed broadband modeling of the X-ray spectra of AGN, thereby allowing tight constraints to be placed on the high-energy cutoff of the X-ray continuum. Recent detections of low cutoff energies in Seyfert 1 AGN in the NuSTAR band have motivated us to pursue a systematic search for low cutoff candidates in Swift-BAT detected Seyfert 1 AGN that have been observed with NuSTAR. We use our constraints on the cutoff energy to map out the location of these sources on the compactness - temperature diagram for AGN coronae, and discuss the implications of low cutoff energies for the cooling and thermalization mechanisms in the corona.

The innermost corona observed at the 1973 June 30 eclipse

NASA Astrophysics Data System (ADS)

Hanaoka, Yoichiro; Kanno, Mitsuo; Kurokawa, Hiroki; Tsubaki, Tokio

1986-07-01

Slitless flash spectrograms in heights below 8000 km above the solar limb were obtained by the University of Kyoto expedition at Atar, Mauritania. The integrated intensities of Fe XIV, Fe X, Fe XI, and the continuum are measured as a function of height above the solar limb at 11 points around the third contact point. It is found that a significant amount of the emission in Fe X originates in chromospheric levels well below 8000 km. This implies that the interspicular region of the chromosphere is occupied by coronal material. The average values of the electron temperature (0.9-1.1 million K) and the electron density in the interspicular region are derived from the Fe X and the Fe XI intensities (0.9-1 billion/cu cm) on the assumption of spherical symmetry. The intensity variations of the coronal lines and the continuum with position angle are also studied. Strong correlations between Fe XIV and the continuum and between Fe X and Fe XI are found. The Fe X intensities indicate a density fluctuation in the innermost corona by at least a factor of two.

Temporal correlations between impulsive ultraviolet and hard X-ray bursts in solar flares observed with high time resolution

NASA Technical Reports Server (NTRS)

Cheng, Chung-Chieh; Vanderveen, K.; Orwig, L. E.; Tandberg-Hanssen, E.

1988-01-01

The impulsive phase of solar flares has been simultaneously observed in the ultraviolet O V line, the UV continuum, and hard X-rays with a time resolution of 0.128 s by the SMM satellite. A close time correspondence between the three impulsive components is found, with the best correlation being at the peak of the impulsive phase. Individual bursts or fast features in the O V and the UV continuum are shown to lag behind the corresponding hard X-ray features. None of the considered energy transport mechanisms (thermal conduction, a nonthermal electron beam, electron hole boring, UV radiation, and Alfven waves) are able to consistently account for the observed temporal correlations.

Impact of electron-captures on nuclei near N = 50 on core-collapse supernovae

NASA Astrophysics Data System (ADS)

Titus, R.; Sullivan, C.; Zegers, R. G. T.; Brown, B. A.; Gao, B.

2018-01-01

The sensitivity of the late stages of stellar core collapse to electron-capture rates on nuclei is investigated, with a focus on electron-capture rates on 74 nuclei with neutron number close to 50, just above doubly magic 78Ni. It is demonstrated that variations in key characteristics of the evolution, such as the lepton fraction, electron fraction, entropy, stellar density, and in-fall velocity are about 50% due to uncertainties in the electron-capture rates on nuclei in this region, although thousands of nuclei are included in the simulations. The present electron-capture rate estimates used for the nuclei in this high-sensitivity region of the chart of isotopes are primarily based on a simple approximation, and it is shown that the estimated rates are likely too high, by an order of magnitude or more. Electron-capture rates based on Gamow-Teller strength distributions calculated in microscopic theoretical models will be required to obtain better estimates. Gamow-Teller distributions extracted from charge-exchange experiments performed at intermediate energies serve to guide the development and benchmark the models. A previously compiled weak-rate library that is used in the astrophysical simulations was updated as part of the work presented here, by adding additional rate tables for nuclei near stability for mass numbers between 60 and 110.

The Atmospheric Response to High Nonthermal Electron Beam Fluxes in Solar Flares. I. Modeling the Brightest NUV Footpoints in the X1 Solar Flare of 2014 March 29

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

Kowalski, Adam F.; Allred, Joel C.; Daw, Adrian

2017-02-10

The 2014 March 29 X1 solar flare (SOL20140329T17:48) produced bright continuum emission in the far- and near-ultraviolet (NUV) and highly asymmetric chromospheric emission lines, providing long-sought constraints on the heating mechanisms of the lower atmosphere in solar flares. We analyze the continuum and emission line data from the Interface Region Imaging Spectrograph (IRIS) of the brightest flaring magnetic footpoints in this flare. We compare the NUV spectra of the brightest pixels to new radiative-hydrodynamic predictions calculated with the RADYN code using constraints on a nonthermal electron beam inferred from the collisional thick-target modeling of hard X-ray data from Reuven Ramatymore » High Energy Solar Spectroscopic Imager . We show that the atmospheric response to a high beam flux density satisfactorily achieves the observed continuum brightness in the NUV. The NUV continuum emission in this flare is consistent with hydrogen (Balmer) recombination radiation that originates from low optical depth in a dense chromospheric condensation and from the stationary beam-heated layers just below the condensation. A model producing two flaring regions (a condensation and stationary layers) in the lower atmosphere is also consistent with the asymmetric Fe ii chromospheric emission line profiles observed in the impulsive phase.« less

The Atmospheric Response to High Nonthermal Electron Beam Fluxes in Solar Flares. I. Modeling the Brightest NUV Footpoints in the X1 Solar Flare of 2014 March 29

NASA Technical Reports Server (NTRS)

Kowalski, Adam F.; Allred, Joel C.; Daw, Adrian N.; Cauzzi, Gianna; Carlsson, Mats

2017-01-01

The 2014 March 29 X1 solar flare (SOL20140329T17:48) produced bright continuum emission in the far- and near-ultraviolet (NUV) and highly asymmetric chromospheric emission lines, providing long-sought constraints on the heating mechanisms of the lower atmosphere in solar flares. We analyze the continuum and emission line data from the Interface Region Imaging Spectrograph (IRIS) of the brightest flaring magnetic footpoints in this flare. We compare the NUV spectra of the brightest pixels to new radiative-hydrodynamic predictions calculated with the RADYN code using constraints on a nonthermal electron beam inferred from the collisional thick-target modeling of hard X-ray data from Reuven Ramaty High Energy Solar Spectroscopic Imager. We show that the atmospheric response to a high beam flux density satisfactorily achieves the observed continuum brightness in the NUV. The NUV continuum emission in this flare is consistent with hydrogen (Balmer) recombination radiation that originates from low optical depth in a dense chromospheric condensation and from the stationary beam-heated layers just below the condensation. A model producing two flaring regions (a condensation and stationary layers) in the lower atmosphere is also consistent with the asymmetric Fe II chromospheric emission line profiles observed in the impulsive phase.

Current oscillations in semi-insulating GaAs associated with field-enhanced capture of electrons by the major deep donor EL2

NASA Technical Reports Server (NTRS)

Kaminska, M.; Parsey, J. M.; Lagowski, J.; Gatos, H. C.

1982-01-01

Current oscillations thermally activated by the release of electrons from deep levels in undoped semiinsulating GaAs were observed for the first time. They were attributed to electric field-enhanced capture of electrons by the dominant deep donor EL2 (antisite AsGa defect). This enhanced capture is due to the configurational energy barrier of EL2, which is readily penetrated by hot electrons.

Limit on the radiative neutrinoless double electron capture of ^{36}Ar from GERDA Phase I

NASA Astrophysics Data System (ADS)

Agostini, M.; Allardt, M.; Bakalyarov, A. M.; Balata, M.; Barabanov, I.; Barros, N.; Baudis, L.; Bauer, C.; Bellotti, E.; Belogurov, S.; Belyaev, S. T.; Benato, G.; Bettini, A.; Bezrukov, L.; Bode, T.; Borowicz, D.; Brudanin, V.; Brugnera, R.; Caldwell, A.; Cattadori, C.; Chernogorov, A.; D'Andrea, V.; Demidova, E. V.; di Vacri, A.; Domula, A.; Doroshkevich, E.; Egorov, V.; Falkenstein, R.; Fedorova, O.; Freund, K.; Frodyma, N.; Gangapshev, A.; Garfagnini, A.; Gooch, C.; Grabmayr, P.; Gurentsov, V.; Gusev, K.; Hakenmüller, J.; Hegai, A.; Heisel, M.; Hemmer, S.; Heusser, G.; Hofmann, W.; Hult, M.; Inzhechik, L. V.; Csáthy, J. Janicskó; Jochum, J.; Junker, M.; Kazalov, V.; Kihm, T.; Kirpichnikov, I. V.; Kirsch, A.; Kish, A.; Klimenko, A.; Kneißl, R.; Knöpfle, K. T.; Kochetov, O.; Kornoukhov, V. N.; Kuzminov, V. V.; Laubenstein, M.; Lazzaro, A.; Lebedev, V. I.; Lehnert, B.; Liao, H. Y.; Lindner, M.; Lippi, I.; Lubashevskiy, A.; Lubsandorzhiev, B.; Lutter, G.; Macolino, C.; Majorovits, B.; Maneschg, W.; Medinaceli, E.; Miloradovic, M.; Mingazheva, R.; Misiaszek, M.; Moseev, P.; Nemchenok, I.; Palioselitis, D.; Panas, K.; Pandola, L.; Pelczar, K.; Pullia, A.; Riboldi, S.; Rumyantseva, N.; Sada, C.; Salamida, F.; Salathe, M.; Schmitt, C.; Schneider, B.; Schönert, S.; Schreiner, J.; Schütz, A.-K.; Schulz, O.; Schwingenheuer, B.; Selivanenko, O.; Shirchenko, M.; Simgen, H.; Smolnikov, A.; Stanco, L.; Stepaniuk, M.; Vanhoefer, L.; Vasenko, A. A.; Veresnikova, A.; von Sturm, K.; Wagner, V.; Walter, M.; Wegmann, A.; Wester, T.; Wiesinger, C.; Wilsenach, H.; Wojcik, M.; Yanovich, E.; Zhitnikov, I.; Zhukov, S. V.; Zinatulina, D.; Zuber, K.; Zuzel, G.

2016-12-01

Neutrinoless double electron capture is a process that, if detected, would give evidence of lepton number violation and the Majorana nature of neutrinos. A search for neutrinoless double electron capture of ^{36}Ar has been performed with germanium detectors installed in liquid argon using data from Phase I of the GERmanium Detector Array ( Gerda) experiment at the Gran Sasso Laboratory of INFN, Italy. No signal was observed and an experimental lower limit on the half-life of the radiative neutrinoless double electron capture of ^{36}Ar was established: T_{1/2} > 3.6 × 10^{21} years at 90% CI.

Limit on the radiative neutrinoless double electron capture of 36Ar from GERDA Phase I

DOE PAGES

Agostini, M.; Allardt, M.; Bakalyarov, A. M.; ...

2016-11-28

Neutrinoless double electron capture is a process that, if detected, would give evidence of lepton number violation and the Majorana nature of neutrinos. Here, a search for neutrinoless double electron capture of 36Ar has been performed with germanium detectors installed in liquid argon using data from Phase I of the GERmanium Detector Array (Gerda) experiment at the Gran Sasso Laboratory of INFN, Italy. No signal was observed and an experimental lower limit on the half-life of the radiative neutrinoless double electron capture of 36 Ar was established: T 1/2 > 3.6 × 10 21 years at 90% CI.

Electron capture from circular Rydberg atoms

NASA Astrophysics Data System (ADS)

Lundsgaard, M. F. V.; Chen, Z.; Lin, C. D.; Toshima, N.

1995-02-01

Electron capture cross sections from circular Rydberg states as a function of the angle cphi between the ion velocity and the angular momentum of the circular orbital have been reported recently by Hansen et al. [Phys. Rev. Lett. 71, 1522 (1993)]. We show that the observed cphi dependence can be explained in terms of the propensity rule that governs the dependence of electron capture cross sections on the magnetic quantum numbers of the initial excited states. We also carried out close-coupling calculations to show that electron capture from the circular H(3d,4f,5g) states by protons at the same scaled velocity has nearly the same cphi dependence.

Narrow chaotic compound autoionizing states in atomic spectra

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

Flambaum, V.V.; Gribakina, A.A.; Gribakin, G.F.

1996-09-01

Simultaneous excitation of several valence electrons in atoms gives rise to a dense spectrum of compound autoionizing states (AIS). These states are almost chaotic superpositions of large numbers of many-electron basis states built of single-electron orbitals. The mean level spacing {ital D} between such states is very small (e.g., {ital D}{lt}0.01 eV for the numerical example of {ital J}{sup {pi}}=4{sup {minus}} states of Ce just above the ionization threshold). The autoionization widths of these states estimated by perturbations, {gamma}=2{pi}{vert_bar}{ital W}{vert_bar}{sup 2}, where {ital W} is the Coulomb matrix element coupling the AIS to the continuum, are also small, but comparablemore » with {ital D} in magnitude: {gamma}{approximately}{ital D}. Hence the nonperturbative interaction of AIS with each other via the continuum is very essential. It suppresses greatly the widths of the autoionizing resonances ({Gamma}{approx_equal}{ital D}{sup 2}/3{gamma}{lt}{ital D}), and leads to the emergence of a {open_quote}{open_quote}collective{close_quote}{close_quote} doorway state which accumulates a large share of the total width. This state is in essence a modified single-particle continuum decoupled from the resonances due to its large width. Narrow compound AIS should be a common feature of atomic spectra at energies sufficient for excitation of several electrons above the ground-state configuration. The narrow resonances can be observed as peaks in the photoabsorption, or, in electron-ion scattering, as Fano-type profiles on the background provided by the wide doorway-state resonance. It is also shown that the statistics of electromagnetic and autoionization amplitudes involving compound states are close to Gaussian. {copyright} {ital 1996 The American Physical Society.}« less

Generalized continuum modeling of scale-dependent crystalline plasticity

NASA Astrophysics Data System (ADS)

Mayeur, Jason R.

The use of metallic material systems (e.g. pure metals, alloys, metal matrix composites) in a wide range of engineering applications from medical devices to electronic components to automobiles continues to motivate the development of improved constitutive models to meet increased performance demands while minimizing cost. Emerging technologies often incorporate materials in which the dominant microstructural features have characteristic dimensions reaching into the submicron and nanometer regime. Metals comprised of such fine microstructures often exhibit unique and size-dependent mechanical response, and classical approaches to constitutive model development at engineering (continuum) scales, being local in nature, are inadequate for describing such behavior. Therefore, traditional modeling frameworks must be augmented and/or reformulated to account for such phenomena. Crystal plasticity constitutive models have proven quite capable of capturing first-order microstructural effects such as grain orientation (elastic/plastic anisotropy), grain morphology, phase distribution, etc. on the deformation behavior of both single and polycrystals, yet suffer from the same limitations as other local continuum theories with regard to capturing scale-dependent mechanical response. This research is focused on the development, numerical implementation, and application of a generalized (nonlocal) theory of single crystal plasticity capable of describing the scale-dependent mechanical response of both single and polycrystalline metals that arises as a result of heterogeneous deformation. This research developed a dislocation-based theory of micropolar single crystal plasticity. The majority of nonlocal crystal plasticity theories are predicated on the connection between gradients of slip and geometrically necessary dislocations. Due to the diversity of existing nonlocal crystal plasticity theories, a review, summary, and comparison of representative model classes is presented in Chapter 2 from a unified dislocation-based perspective. The discussion of the continuum crystal plasticity theories is prefaced by a brief review of discrete dislocation plasticity, which facilitates the comparison of certain model aspects and also serves as a reference for latter segments of the research which make connection to this constitutive description. Chapter 2 has utility not only as a literature review, but also as a synthesis and analysis of competing and alternative nonlocal crystal plasticity modeling strategies from a common viewpoint. The micropolar theory of single crystal plasticity is presented in Chapter 3. Two different types of flow criteria are considered - the so-called single and multicriterion theories, and several variations of the dislocation-based strength models appropriate for each theory are presented and discussed. The numerical implementation of the two-dimensional version of the constitutive theory is given in Chapter 4. A user element subroutine for the implicit commercial finite element code Abaqus/Standard is developed and validated through the solution of initial-boundary value problems with closed-form solutions. Convergent behavior of the subroutine is also demonstrated for an initial-boundary value problem exhibiting strain localization. In Chapter 5, the models are employed to solve several standard initial-boundary value problems for heterogeneously deforming single crystals including simple shearing of a semi-infinite constrained thin film, pure bending of thin films, and simple shearing of a metal matrix composite with elastic inclusions. The simulation results are compared to those obtained from the solution of equivalent boundary value problems using discrete dislocation dynamics and alternative generalized crystal plasticity theories. Comparison and calibration with respect to the former provides guidance in the specification of non-traditional material parameters that arise in the model formulation and demonstrates its effectiveness at capturing the heterogeneous deformation fields and size-dependent mechanical behavior predicted by a finer scale constitutive description. Finally, in Chapter 6, the models are applied to simulate the deformation behavior of small polycrystalline ensembles. Several grain boundary constitutive descriptions are explored and the response characteristics are analyzed with respect to experimental observations as well as results obtained from discrete dislocation dynamics and alternative nonlocal crystal plasticity theories. Particular attention is focused on how the various grain boundary descriptions serve to either locally concentrate or diffuse deformation heterogeneity as a function of grain size.

Lattice-level measurement of material strength with LCLS during ultrafast dynamic compression

NASA Astrophysics Data System (ADS)

Milathianaki, Despina; Boutet, Sebastien; Ratner, Daniel; White, William; Williams, Garth; Gleason, Arianna; Swift, Damian; Higginbotham, Andrew; Wark, Justin

2013-10-01

An in-depth understanding of the stress-strain behavior of materials during ultrafast dynamic compression requires experiments that offer in-situ observation of the lattice at the pertinent temporal and spatial scales. To date, the lattice response under extreme strain-rate conditions (>108 s-1) has been inferred predominantly from continuum-level measurements and multi-million atom molecular dynamics simulations. Several time-resolved x-ray diffraction experiments have captured important information on plasticity kinetics, while limited to nanosecond timescales due to the lack of high brilliance ultrafast x-ray sources. Here we present experiments at LCLS combining ultrafast laser-shocks and serial femtosecond x-ray diffraction. The high spectral brightness (~1012 photons per pulse, ΔE/E = 0.2%) and subpicosecond temporal resolution (<100 fs pulsewidth) of the LCLS x-ray free electron laser allow investigations that link simulations and experiments at the fundamental temporal and spatial scales for the first time. We present movies of the lattice undergoing rapid shock-compression, composed by a series of single femtosecond x-ray snapshots, demonstrating the transient behavior while successfully decoupling the elastic and plastic response in polycrystalline Cu.

Ion Transport through Membrane-Spanning Nanopores Studied by Molecular Dynamics Simulations and Continuum Electrostatics Calculations

PubMed Central

Peter, Christine; Hummer, Gerhard

2005-01-01

Narrow hydrophobic regions are a common feature of biological channels, with possible roles in ion-channel gating. We study the principles that govern ion transport through narrow hydrophobic membrane pores by molecular dynamics simulation of model membranes formed of hexagonally packed carbon nanotubes. We focus on the factors that determine the energetics of ion translocation through such nonpolar nanopores and compare the resulting free-energy barriers for pores with different diameters corresponding to the gating regions in closed and open forms of potassium channels. Our model system also allows us to compare the results from molecular dynamics simulations directly to continuum electrostatics calculations. Both simulations and continuum calculations show that subnanometer wide pores pose a huge free-energy barrier for ions, but a small increase in the pore diameter to ∼1 nm nearly eliminates that barrier. We also find that in those wider channels the ion mobility is comparable to that in the bulk phase. By calculating local electrostatic potentials, we show that the long range Coulomb interactions of ions are strongly screened in the wide water-filled channels. Whereas continuum calculations capture the overall energetics reasonably well, the local water structure, which is not accounted for in this model, leads to interesting effects such as the preference of hydrated ions to move along the pore wall rather than through the center of the pore. PMID:16006629

Discrimination of gravitational stimuli

NASA Technical Reports Server (NTRS)

Clark, F. C.

1972-01-01

The construction and installation of an animal centrifuge and its electronic support system was completed. Experimental procedures for obtaining data on the relationship between the discriminability of g differences and location along the continuum of effective weight were initiated. Data were obtained under two successive discriminations showing discrimination among g levels. In addition, there was some indication that the discriminability of differences between g levels associated with reinforcement was the same at two locations along the g continuum, although there were differences in measures of absolute discrimination at these locations.

Rotational strain in Weyl semimetals: A continuum approach

NASA Astrophysics Data System (ADS)

Arjona, Vicente; Vozmediano, María A. H.

2018-05-01

We use a symmetry approach to derive the coupling of lattice deformations to electronic excitations in three-dimensional Dirac and Weyl semimetals in the continuum low-energy model. We focus on the effects of rotational strain and show that it can drive transitions from Dirac to Weyl semimetals, gives rise to elastic gauge fields, tilts the cones, and generates pseudo-Zeeman couplings. It also can generate a deformation potential in volume-preserving deformations. The associated pseudoelectric field contributes to the chiral anomaly.

Probing quasi-one-dimensional band structures by plasmon spectroscopy

NASA Astrophysics Data System (ADS)

Lichtenstein, T.; Mamiyev, Z.; Braun, C.; Sanna, S.; Schmidt, W. G.; Tegenkamp, C.; Pfnür, H.

2018-04-01

The plasmon dispersion is inherently related to the continuum of electron-hole pair excitations. Therefore, the comparison of this continuum, as derived from band structure calculations, with experimental data of plasmon dispersion, can yield direct information about the form of the occupied as well as the unoccupied band structure in the vicinity of the Fermi level. The relevance of this statement is illustrated by a detailed analysis of plasmon dispersions in quasi-one-dimensional systems combining experimental electron energy loss spectroscopy with quantitative density-functional theory (DFT) calculations. Si(557)-Au and Si(335)-Au with single atomic chains per terrace are compared with the Si(775)-Au system, which has a double Au chain on each terrace. We demonstrate that both hybridization between Si surface states and the Au chains as well as electronic correlations lead to increasing deviations from the nearly free electron picture that is suggested by a too simple interpretation of data of angular resolved photoemission (ARPES) of these systems, particularly for the double chain system. These deviations are consistently predicted by the DFT calculations. Thus also dimensional crossover can be explained.

A computational continuum model of poroelastic beds

PubMed Central

Zampogna, G. A.

2017-01-01

Despite the ubiquity of fluid flows interacting with porous and elastic materials, we lack a validated non-empirical macroscale method for characterizing the flow over and through a poroelastic medium. We propose a computational tool to describe such configurations by deriving and validating a continuum model for the poroelastic bed and its interface with the above free fluid. We show that, using stress continuity condition and slip velocity condition at the interface, the effective model captures the effects of small changes in the microstructure anisotropy correctly and predicts the overall behaviour in a physically consistent and controllable manner. Moreover, we show that the performance of the effective model is accurate by validating with fully microscopic resolved simulations. The proposed computational tool can be used in investigations in a wide range of fields, including mechanical engineering, bio-engineering and geophysics. PMID:28413355

Dielectric properties of organic solvents from non-polarizable molecular dynamics simulation with electronic continuum model and density functional theory.

PubMed

Lee, Sanghun; Park, Sung Soo

2011-11-03

Dielectric constants of electrolytic organic solvents are calculated employing nonpolarizable Molecular Dynamics simulation with Electronic Continuum (MDEC) model and Density Functional Theory. The molecular polarizabilities are obtained by the B3LYP/6-311++G(d,p) level of theory to estimate high-frequency refractive indices while the densities and dipole moment fluctuations are computed using nonpolarizable MD simulations. The dielectric constants reproduced from these procedures are evaluated to provide a reliable approach for estimating the experimental data. An additional feature, two representative solvents which have similar molecular weights but are different dielectric properties, i.e., ethyl methyl carbonate and propylene carbonate, are compared using MD simulations and the distinctly different dielectric behaviors are observed at short times as well as at long times.

Disorder induced gap states as a cause of threshold voltage instabilities in Al2O3/AlGaN/GaN metal-oxide-semiconductor high-electron-mobility transistors

NASA Astrophysics Data System (ADS)

Matys, M.; Kaneki, S.; Nishiguchi, K.; Adamowicz, B.; Hashizume, T.

2017-12-01

We proposed that the disorder induced gap states (DIGS) can be responsible for the threshold voltage (Vth) instability in Al2O3/AlGaN/GaN metal-oxide-semiconductor high-electron-mobility transistors. In order to verify this hypothesis, we performed the theoretical calculations of the capacitance voltage (C-V) curves for the Al2O3/AlGaN/GaN structures using the DIGS model and compared them with measured ones. We found that the experimental C-V curves with a complex hysteresis behavior varied with the maximum forward bias and the sweeping rate can be well reproduced theoretically by assuming a particular distribution in energy and space of the DIGS continuum near the Al2O3/AlGaN interface, i.e., a U-shaped energy density distribution and exponential depth decay from the interface into Al2O3 layer (up to 4 nm), as well as suitable DIGS capture cross sections (the order of magnitude of 10-15 cm2). Finally, we showed that the DIGS model can also explain the negative bias induced threshold voltage instability. We believe that these results should be critical for the successful development of the passivation techniques, which allows to minimize the Vth instability related effects.

Coupling optical and electrical gating for electronic readout of quantum dot dynamics

NASA Astrophysics Data System (ADS)

Vasudevan, Smitha; Walczak, Kamil; Ghosh, Avik W.

2010-08-01

We explore the coherent transfer of electronic signatures from a strongly correlated, optically gated nanoscale quantum dot to a weakly interacting, electrically backgated microscale channel. In this unique side-coupled “ T ” geometry for transport, we predict a mechanism for detecting Rabi oscillations induced in the dot through quantum, rather than electrostatic means. This detection shows up directly in the dc conductance-voltage spectrum as a field-tunable split in the Fano lineshape arising due to interference between the dipole coupled dot states and the channel continuum. The split is further modified by the Coulomb interactions within the dot that influence the detuning of the Rabi oscillations. Furthermore, time resolving the signal we see clear beats when the Rabi frequencies approach the intrinsic Bohr frequencies in the dot. Capturing these coupled dynamics requires attention to memory effects and quantum interference in the channel as well as many-body effects in the dot. We accomplish this coupling by combining a Fock-space master equation for the dot dynamics with the phase-coherent, non-Markovian time-dependent nonequilibrium Green’s function transport formalism in the channel through a properly evaluated self-energy and a Coulomb integral. The strength of the interactions can further be modulated using a backgate that controls the degree of hybridization and charge polarization at the transistor surface.

Exploring water radiolysis in proton cancer therapy: Time-dependent, non-adiabatic simulations of H+ + (H2O)1-6

PubMed Central

Privett, Austin J.; Teixeira, Erico S.; Stopera, Christopher; Morales, Jorge A.

2017-01-01

To elucidate microscopic details of proton cancer therapy (PCT), we apply the simplest-level electron nuclear dynamics (SLEND) method to H+ + (H2O)1-6 at ELab = 100 keV. These systems are computationally tractable prototypes to simulate water radiolysis reactions—i.e. the PCT processes that generate the DNA-damaging species against cancerous cells. To capture incipient bulk-water effects, ten (H2O)1-6 isomers are considered, ranging from quasi-planar/multiplanar (H2O)1-6 to “smallest-drop” prism and cage (H2O)6 structures. SLEND is a time-dependent, variational, non-adiabatic and direct method that adopts a nuclear classical-mechanics description and an electronic single-determinantal wavefunction in the Thouless representation. Short-time SLEND/6-31G* (n = 1–6) and /6-31G** (n = 1–5) simulations render cluster-to-projectile 1-electron-transfer (1-ET) total integral cross sections (ICSs) and 1-ET probabilities. In absolute quantitative terms, SLEND/6-31G* 1-ET ICS compares satisfactorily with alternative experimental and theoretical results only available for n = 1 and exhibits almost the same accuracy of the best alternative theoretical result. SLEND/6-31G** overestimates 1-ET ICS for n = 1, but a comparable overestimation is also observed with another theoretical method. An investigation on H+ + H indicates that electron direct ionization (DI) becomes significant with the large virtual-space quasi-continuum in large basis sets; thus, SLEND/6-31G** 1-ET ICS is overestimated by DI contributions. The solution to this problem is discussed. In relative quantitative terms, both SLEND/6-31* and /6-31G** 1-ET ICSs precisely fit into physically justified scaling formulae as a function of the cluster size; this indicates SLEND’s suitability for predicting properties of water clusters with varying size. Long-time SLEND/6-31G* (n = 1–4) simulations predict the formation of the DNA-damaging radicals H, OH, O and H3O. While “smallest-drop” isomers are included, no early manifestations of bulk water PCT properties are observed and simulations with larger water clusters will be needed to capture those effects. This study is the largest SLEND investigation on water radiolysis to date. PMID:28376128

Variable pressure ionization detector for gas chromatography

DOEpatents

Buchanan, Michelle V.; Wise, Marcus B.

1988-01-01

Method and apparatus for differentiating organic compounds based on their electron affinity. An electron capture detector cell (ECD) is operated at pressures ranging from atmospheric to less than 1 torr. Through variation of the pressure within the ECD cell, the organic compounds are induced to either capture or emit electrons. Differentiation of isomeric compounds can be obtianed when, at a given pressure, one isomer is in the emission mode and the other is in the capture mode. Output of the ECD is recorded by chromatogram. The invention also includes a method for obtaining the zero-crossing pressure of a compound, defined as the pressure at which the competing emission and capture reactions are balanced and which may be correlated to the electron affinity of a compound.

77 FR 4059 - Certain Electronic Devices for Capturing and Transmitting Images, and Components Thereof; Receipt...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-01-26

... Images, and Components Thereof; Receipt of Complaint; Solicitation of Comments Relating to the Public... Devices for Capturing and Transmitting Images, and Components Thereof, DN 2869; the Commission is... importation of certain electronic devices for capturing and transmitting images, and components thereof. The...

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

PubMed

Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta

2015-12-08

We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.

Properties of AGN coronae in the NuSTAR era - II. Hybrid plasma

NASA Astrophysics Data System (ADS)

Fabian, A. C.; Lohfink, A.; Belmont, R.; Malzac, J.; Coppi, P.

2017-05-01

The corona, a hot cloud of electrons close to the centre of the accretion disc, produces the hard X-ray power-law continuum commonly seen in luminous active galactic nuclei. The continuum has a high-energy turnover, typically in the range of one to several 100 keV and is suggestive of Comptonization by thermal electrons. We are studying hard X-ray spectra of AGN obtained with NuSTAR after correction for X-ray reflection and under the assumption that coronae are compact, being only a few gravitational radii in size as indicated by reflection and reverberation modelling. Compact coronae raise the possibility that the temperature is limited and indeed controlled by electron-positron pair production, as explored earlier (Paper I). Here, we examine hybrid plasmas in which a mixture of thermal and non-thermal particles is present. Pair production from the non-thermal component reduces the temperature leading to a wider temperature range more consistent with observations.

The solar flare iron line to continuum ratio and the coronal abundances of iron and helium

NASA Technical Reports Server (NTRS)

Mckenzie, D. L.

1975-01-01

Narrow band Ross filter measurements of the Fe 25 line flux around 0.185 nm and simultaneous broadband measurements during a solar flare were used to determine the relationship between the solar coronal abundances of iron and helium. The Fe 25 ion population was also determined as a function of time. The proportional counter and the Ross filter on OSO-7 were utilized. The data were analyzed under the separate assumptions that (1) the electron density was high enough that a single temperature could characterize the continuum spectrum and the ionization equilibrium, and that (2) the electron density was low so that the ion populations trailed the electron temperature in time. It was found that the density was at least 5x10 to the 9th power, and that the high density assumption was valid. It was also found that the iron abundance is 0.000011 for a helium abundance of 0.2, relative to hydrogen.

A photoelectron imaging and quantum chemistry study of the deprotonated indole anion.

PubMed

Parkes, Michael A; Crellin, Jonathan; Henley, Alice; Fielding, Helen H

2018-05-29

Indole is an important molecular motif in many biological molecules and exists in its deprotonated anionic form in the cyan fluorescent protein, an analogue of green fluorescent protein. However, the electronic structure of the deprotonated indole anion has been relatively unexplored. Here, we use a combination of anion photoelectron velocity-map imaging measurements and quantum chemistry calculations to probe the electronic structure of the deprotonated indole anion. We report vertical detachment energies (VDEs) of 2.45 ± 0.05 eV and 3.20 ± 0.05 eV, respectively. The value for D0 is in agreement with recent high-resolution measurements whereas the value for D1 is a new measurement. We find that the first electronically excited singlet state of the anion, S1(ππ*), lies above the VDE and has shape resonance character with respect to the D0 detachment continuum and Feshbach resonance character with respect to the D1 continuum.

Birth of a resonant attosecond wavepacket

NASA Astrophysics Data System (ADS)

Argenti, L.; Gruson, V.; Barreau, L.; Jimenez-Galan, A.; Risoud, F.; Caillat, J.; Maquet, A.; Carre, B.; Lepetit, F.; Hergott, J.-F.; Ruchon, T.; Taieb, R.; Martin, F.; Salieres, P.

2016-05-01

Both amplitude and phase are needed to characterize the dynamics of a wavepacket. However, such characterization is difficult when both attosecond and femtosecond timescales are involved, as it is the case for broadband photoionization to a continuum encompassing autoionizing states. Here we demonstrate that Rainbow RABBIT, a new attosecond interferometry, allows the measurement of amplitude and phase of a photoelectron wavepacket created through a Fano resonance with unprecedented precision. In the experiment, a tunable attosecond pulse train is combined with the fundamental laser pulse to induce two-photon transitions in helium via an intermediate autoionizing state. From the energy and time-delay resolved signal, we fully reconstruct the resonant electron wavepacket as it builds up in the continuum. Measurements accurately match the predictions of a new time-resolved multi-photon resonant model, known to reproduce ab initio calculations. This agreement confirms the potential of Rainbow RABBIT to investigate photoemission delays in ultrafast processes governed by electron correlation, as well as to control structured electron wavepackets. now at Univ. Central Florida, Orlando, FL (USA).

Modeling the elastic energy of alloys: Potential pitfalls of continuum treatments.

PubMed

Baskaran, Arvind; Ratsch, Christian; Smereka, Peter

2015-12-01

Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density-functional calculations. The Keating model is a simplified atomistic formulation based on modeling elastic interactions of a binary alloy with harmonic springs whose equilibrium length is species dependent. It is demonstrated that the continuum limit for the strain field are the usual equations of linear elasticity for alloys and that they correctly capture the coarse-grained behavior of the displacement field. In addition, it is established that Euler-Lagrange equation of the continuum limit of the elastic energy will yield the same strain field equation. This is the same energy functional that is often used to model elastic effects in binary alloys. However, a direct calculation of the elastic energy atomistic model reveals that the continuum expression for the elastic energy is both qualitatively and quantitatively incorrect. This is because it does not take atomistic scale compositional nonuniformity into account. Importantly, this result also shows that finely mixed alloys tend to have more elastic energy than segregated systems, which is the exact opposite of predictions made by some continuum theories. It is also shown that for strained thin films the traditionally used effective misfit for alloys systematically underestimate the strain energy. In some models, this drawback is handled by including an elastic contribution to the enthalpy of mixing, which is characterized in terms of the continuum concentration. The direct calculation of the atomistic model reveals that this approach suffers serious difficulties. It is demonstrated that elastic contribution to the enthalpy of mixing is nonisotropic and scale dependent. It is also shown that such effects are present in density-functional theory calculations for the Si-Ge system. This work demonstrates that it is critical to include the microscopic arrangements in any elastic model to achieve even qualitatively correct behavior.

Total joint arthroplasty: practice variation of physiotherapy across the continuum of care in Alberta.

PubMed

Jones, C Allyson; Martin, Ruben San; Westby, Marie D; Beaupre, Lauren A

2016-11-04

Comprehensive and timely rehabilitation for total joint arthroplasty (TJA) is needed to maximize recovery from this elective surgical procedure for hip and knee arthritis. Administrative data do not capture the variation of treatment for rehabilitation across the continuum of care for TJA, so we conducted a survey for physiotherapists to report practice for TJA across the continuum of care. The primary objective was to describe the reported practice of physiotherapy for TJA across the continuum of care within the context of a provincial TJA clinical pathway and highlight possible gaps in care. A cross-sectional on-line survey was accessible to licensed physiotherapists in Alberta, Canada for 11 weeks. Physiotherapists who treated at least five patients with TJA annually were asked to complete the survey. The survey consisted of 58 questions grouped into pre-operative, acute care and post-acute rehabilitation. Variation of practice was described in terms of number, duration and type of visits along with goals of care and program delivery methods. Of the 80 respondents, 26 (33 %) stated they worked in small centres or rural settings in Alberta with the remaining respondents working in two large urban sites. The primary treatment goal differed for each phase across the continuum of care in that pre-operative phase was directed at improving muscle strength, functional activities were commonly reported for acute care, and post-acute phase was directed at improving joint range-of-motion. Proportionally, more physiotherapists from rural areas treated patients in out-patient hospital departments (59 %), whereas a higher proportion in urban physiotherapists saw patients in private clinics (48 %). Across the continuum of care, treatment was primarily delivered on an individual basis rather than in a group format. Variation of practice reported with pre-and post-operative care in the community will stimulate dialogue within the profession as to what is the minimal standard of care to provide patients undergoing TJA.

Dual number algebra method for Green's function derivatives in 3D magneto-electro-elasticity

NASA Astrophysics Data System (ADS)

Dziatkiewicz, Grzegorz

2018-01-01

The Green functions are the basic elements of the boundary element method. To obtain the boundary integral formulation the Green function and its derivative should be known for the considered differential operator. Today the interesting group of materials are electronic composites. The special case of the electronic composite is the magnetoelectroelastic continuum. The mentioned continuum is a model of the piezoelectric-piezomagnetic composites. The anisotropy of their physical properties makes the problem of Green's function determination very difficult. For that reason Green's functions for the magnetoelectroelastic continuum are not known in the closed form and numerical methods should be applied to determine such Green's functions. These means that the problem of the accurate and simply determination of Green's function derivatives is even harder. Therefore in the present work the dual number algebra method is applied to calculate numerically the derivatives of 3D Green's functions for the magnetoelectroelastic materials. The introduced method is independent on the step size and it can be treated as a special case of the automatic differentiation method. Therefore, the dual number algebra method can be applied as a tool for checking the accuracy of the well-known finite difference schemes.

Compensation and additivity of anthropogenic mortality: life-history effects and review of methods.

PubMed

Péron, Guillaume

2013-03-01

Demographic compensation, the increase in average individual performance following a perturbation that reduces population size, and, its opposite, demographic overadditivity (or superadditivity) are central processes in both population ecology and wildlife management. A continuum of population responses to changes in cause-specific mortality exists, of which additivity and complete compensation constitute particular points. The position of a population on that continuum influences its ability to sustain exploitation and predation. Here I describe a method for quantifying where a population is on the continuum. Based on variance-covariance formulae, I describe a simple metric for the rate of compensation-additivity. I synthesize the results from 10 wildlife capture-recapture monitoring programmes from the literature and online databases, reviewing current statistical methods and the treatment of common sources of bias. These results are used to test hypotheses regarding the effects of life-history strategy, population density, average cause-specific mortality and age class on the rate of compensation-additivity. This comparative analysis highlights that long-lived species compensate less than short-lived species and that populations below their carrying capacity compensate less than those above. © 2012 The Authors. Journal of Animal Ecology © 2012 British Ecological Society.

Nanopore Measurements of Filamentous Viruses Reveal a Sub-nanometer-Scale Stagnant Fluid Layer.

PubMed

McMullen, Angus J; Tang, Jay X; Stein, Derek

2017-11-28

We report measurements and analyses of nanopore translocations by fd and M13, two related strains of filamentous virus that are identical except for their charge densities. The standard continuum theory of electrokinetics greatly overestimates the translocation speed and the conductance associated with counterions for both viruses. Furthermore, fd and M13 behave differently from one another, even translocating in opposite directions under certain conditions. This cannot be explained by Manning-condensed counterions or a number of other proposed models. Instead, we argue that these anomalous findings are consequences of the breakdown of the validity of continuum hydrodynamics at the scale of a few molecular layers. Next to a polyelectrolyte, there exists an extra-viscous, sub-nanometer-thin boundary layer that has a giant influence on the transport characteristics. We show that a stagnant boundary layer captures the essential hydrodynamics and extends the validity of the electrokinetic theory beyond the continuum limit. A stagnant layer with a thickness of about half a nanometer consistently improves predictions of the ionic current change induced by virus translocations and of the translocation velocity for both fd and M13 over a wide range of nanopore dimensions and salt concentrations.

Modelling of Dynamic Rock Fracture Process with a Rate-Dependent Combined Continuum Damage-Embedded Discontinuity Model Incorporating Microstructure

NASA Astrophysics Data System (ADS)

Saksala, Timo

2016-10-01

This paper deals with numerical modelling of rock fracture under dynamic loading. For this end, a combined continuum damage-embedded discontinuity model is applied in finite element modelling of crack propagation in rock. In this model, the strong loading rate sensitivity of rock is captured by the rate-dependent continuum scalar damage model that controls the pre-peak nonlinear hardening part of rock behaviour. The post-peak exponential softening part of the rock behaviour is governed by the embedded displacement discontinuity model describing the mode I, mode II and mixed mode fracture of rock. Rock heterogeneity is incorporated in the present approach by random description of the rock mineral texture based on the Voronoi tessellation. The model performance is demonstrated in numerical examples where the uniaxial tension and compression tests on rock are simulated. Finally, the dynamic three-point bending test of a semicircular disc is simulated in order to show that the model correctly predicts the strain rate-dependent tensile strengths as well as the failure modes of rock in this test. Special emphasis is laid on modelling the loading rate sensitivity of tensile strength of Laurentian granite.

The link between behavioural type and natal dispersal propensity reveals a dispersal syndrome in a large herbivore

PubMed Central

Debeffe, L.; Morellet, N.; Bonnot, N.; Gaillard, J. M.; Cargnelutti, B.; Verheyden-Tixier, H.; Vanpé, C.; Coulon, A.; Clobert, J.; Bon, R.; Hewison, A. J. M.

2014-01-01

When individuals disperse, they modify the physical and social composition of their reproductive environment, potentially impacting their fitness. The choice an individual makes between dispersal and philopatry is thus critical, hence a better understanding of the mechanisms involved in the decision to leave the natal area is crucial. We explored how combinations of behavioural (exploration, mobility, activity and stress response) and morphological (body mass) traits measured prior to dispersal were linked to the subsequent dispersal decision in 77 roe deer Capreolus capreolus fawns. Using an unusually detailed multi-trait approach, we identified two independent behavioural continuums related to dispersal. First, a continuum of energetic expenditure contrasted individuals of low mobility, low variability in head activity and low body temperature with those that displayed opposite traits. Second, a continuum of neophobia contrasted individuals that explored more prior to dispersal and were more tolerant of capture with those that displayed opposite traits. While accounting for possible confounding effects of condition-dependence (body mass), we showed that future dispersers were less neophobic and had higher energetic budgets than future philopatric individuals, providing strong support for a dispersal syndrome in this species. PMID:25030983

Linearized lattice Boltzmann method for micro- and nanoscale flow and heat transfer.

PubMed

Shi, Yong; Yap, Ying Wan; Sader, John E

2015-07-01

Ability to characterize the heat transfer in flowing gases is important for a wide range of applications involving micro- and nanoscale devices. Gas flows away from the continuum limit can be captured using the Boltzmann equation, whose analytical solution poses a formidable challenge. An efficient and accurate numerical simulation of the Boltzmann equation is thus highly desirable. In this article, the linearized Boltzmann Bhatnagar-Gross-Krook equation is used to develop a hierarchy of thermal lattice Boltzmann (LB) models based on half-space Gaussian-Hermite (GH) quadrature ranging from low to high algebraic precision, using double distribution functions. Simplified versions of the LB models in the continuum limit are also derived, and are shown to be consistent with existing thermal LB models for noncontinuum heat transfer reported in the literature. Accuracy of the proposed LB hierarchy is assessed by simulating thermal Couette flows for a wide range of Knudsen numbers. Effects of the underlying quadrature schemes (half-space GH vs full-space GH) and continuum-limit simplifications on computational accuracy are also elaborated. The numerical findings in this article provide direct evidence of improved computational capability of the proposed LB models for modeling noncontinuum flows and heat transfer at small length scales.

The Future of Learning: From eLearning to mLearning.

ERIC Educational Resources Information Center

Keegan, Desmond

The future of electronic learning was explored in an analysis that viewed the provision of learning at a distance as a continuum and traced the evolution from distance learning to electronic learning to mobile learning in Europe and elsewhere. Special attention was paid to the following topics: (1) the impact of the industrial revolution, the…

Electron capture in collisions of Al2+ ions with He atoms at intermediate energies

NASA Astrophysics Data System (ADS)

Watanabe, A.; Sato, H.; Gu, J. P.; Hirsch, G.; Buenker, R. J.; Kimura, M.

2001-09-01

Electron capture resulting from collisions of Al2+ ions with He atoms from 0.15 to 1000 keV/u is investigated using a molecular-orbital representation within a semiclassical frame. Molecular electronic states and corresponding couplings are determined by the ALCHEMY program. Sixteen molecular states all connecting to single-electron-capture processes are included, and hence radial and rotational couplings among these channels are fully considered. The trajectory effect arising from the straight-line, Coulomb, and ground-state potential trajectories for electron-capture and excitation processes is carefully assessed. The electron-capture cross section by ground-state Al2+(2S) ions slowly increases before it reaches a maximum of 1.3×10-16 cm2 at 100 keV/u. Those for metastable Al2+(2P) ions sharply increase with increasing energy, and reach a peak at 1 keV/u with a value of 1.5×10-16 cm2. The earlier experimental data are found to be larger by an order of magnitude although their energy dependence is in good accord with the present result. Excitation cross sections for both the ground and metastable states are found to be much larger by a factor of 2-3 than corresponding capture cross sections above 1 keV/u although they become comparable below this energy.

Electronic case report forms and electronic data capture within clinical trials and pharmacoepidemiology.

PubMed

Rorie, David A; Flynn, Robert W V; Grieve, Kerr; Doney, Alexander; Mackenzie, Isla; MacDonald, Thomas M; Rogers, Amy

2017-09-01

Researchers in clinical and pharmacoepidemiology fields have adopted information technology (IT) and electronic data capture, but these remain underused despite the benefits. This review discusses electronic case report forms and electronic data capture, specifically within pharmacoepidemiology and clinical research. The review used PubMed and the Institute of Electrical and Electronic Engineers library. Search terms used were agreed by the authors and documented. PubMed is medical and health based, whereas Institute of Electrical and Electronic Engineers is technology based. The review focuses on electronic case report forms and electronic data capture, but briefly considers other relevant topics; consent, ethics and security. There were 1126 papers found using the search terms. Manual filtering and reviewing of abstracts further condensed this number to 136 relevant manuscripts. The papers were further categorized: 17 contained study data; 40 observational data; 27 anecdotal data; 47 covering methodology or design of systems; one case study; one literature review; two feasibility studies; and one cost analysis. Electronic case report forms, electronic data capture and IT in general are viewed with enthusiasm and are seen as a cost-effective means of improving research efficiency, educating participants and improving trial recruitment, provided concerns about how data will be protected from misuse can be addressed. Clear operational guidelines and best practises are key for healthcare providers, and researchers adopting IT, and further work is needed on improving integration of new technologies with current systems. A robust method of evaluation for technical innovation is required. © 2017 The Authors. British Journal of Clinical Pharmacology published by John Wiley & Sons Ltd on behalf of British Pharmacological Society.

Electronic case report forms and electronic data capture within clinical trials and pharmacoepidemiology

PubMed Central

Flynn, Robert W. V.; Grieve, Kerr; Doney, Alexander; Mackenzie, Isla; MacDonald, Thomas M.; Rogers, Amy

2017-01-01

Aims Researchers in clinical and pharmacoepidemiology fields have adopted information technology (IT) and electronic data capture, but these remain underused despite the benefits. This review discusses electronic case report forms and electronic data capture, specifically within pharmacoepidemiology and clinical research. Methods The review used PubMed and the Institute of Electrical and Electronic Engineers library. Search terms used were agreed by the authors and documented. PubMed is medical and health based, whereas Institute of Electrical and Electronic Engineers is technology based. The review focuses on electronic case report forms and electronic data capture, but briefly considers other relevant topics; consent, ethics and security. Results There were 1126 papers found using the search terms. Manual filtering and reviewing of abstracts further condensed this number to 136 relevant manuscripts. The papers were further categorized: 17 contained study data; 40 observational data; 27 anecdotal data; 47 covering methodology or design of systems; one case study; one literature review; two feasibility studies; and one cost analysis. Conclusion Electronic case report forms, electronic data capture and IT in general are viewed with enthusiasm and are seen as a cost‐effective means of improving research efficiency, educating participants and improving trial recruitment, provided concerns about how data will be protected from misuse can be addressed. Clear operational guidelines and best practises are key for healthcare providers, and researchers adopting IT, and further work is needed on improving integration of new technologies with current systems. A robust method of evaluation for technical innovation is required. PMID:28276585

Physics of Intact Capture of Cometary Coma Dust Samples

NASA Astrophysics Data System (ADS)

Anderson, William

2011-06-01

In 1986, Tom Ahrens and I developed a simple model for hypervelocity capture in low density foams, aimed in particular at the suggestion that such techniques could be used to capture dust during flyby of an active comet nucleus. While the model was never published in printed form, it became known to many in the cometary dust sampling community. More sophisticated models have been developed since, but our original model still retains superiority for some applications and elucidates the physics of the capture process in a more intuitive way than the more recent models. The model makes use of the small value of the Hugoniot intercept typical of highly distended media to invoke analytic expressions with functional forms common to fluid dynamics. The model successfully describes the deceleration and ablation of a particle that is large enough to see the foam as a low density continuum. I will present that model, updated with improved calculations of the temperature in the shocked foam, and show its continued utility in elucidating the phenomena of hypervelocity penetration of low-density foams.

Solar Data in the J and H Bands (Abstract)

NASA Astrophysics Data System (ADS)

Howe, R.

2017-06-01

(Abstract only) Early work of stellar astronomers established the nomenclature for the infrared wavelength bands in the 1,000 to 5,000 nm range known as J, H, K, L, and M. This study is using the AAVSO SSP-4 photometer to collect solar data in the J and H bands, where the central wavelengths of these bands are roughly 1,300 nm for the J, and 1,600 nm for the H band. The continuum radiation from the sun is formed at the deepest level in the sun around 40 km from the surface at 1,600 nm (H band), and then the spectral continuum begins as the height increases with increasing wavelength in the infrared spectrum. From data collected here the H band has slightly larger values than the J band, however, there are distinct cross-overs on different days of observing. The telescope being used is a 60-mm LUNT, a blocking factor of 12 with a tilt-etalon filter (https://luntsolarsystems.com/product/ls60tds/) which can be adjusted to look at "white light"; and in that configuration the SSP-4 photometer captures the sun's disc centered in the SSP-4 eyepiece (1 inch focal length 25.4 mm). The Orion equatorial mount has an Astro-view Right Accession motor, which tracks the sun, and for an average data capture session of about 10 minutes, it is quite stable. Capturing data in the early morning is best as the weight of the SSP-4 helps the little RA motor rather than in the afternoon when the balance would be against the direction of the earth's rotation.

Scaling of cross sections for K-electron capture by high-energy protons and alpha-particles from the multielectron atoms

NASA Technical Reports Server (NTRS)

Omidvar, K.

1976-01-01

Electron capture by protons from H, He, and the K-shell of Ar, and alpha particles from He are considered. It is shown that when a certain function of the experimental cross sections is plotted versus the inverse of the collision energy, at high energies the function falls on a straight line. At lower energies the function concaves up or down, depending on the charge of the projectile, the effective charge and the ionization potential of the electron that is being captured. The plot can be used to predict cross sections where experimental data are not available, and as a guide in future experiments. High energy scaling formulas for K-electron capture by low-charge projectiles are given.

Time-frequency representation of autoionization dynamics in helium

NASA Astrophysics Data System (ADS)

Busto, D.; Barreau, L.; Isinger, M.; Turconi, M.; Alexandridi, C.; Harth, A.; Zhong, S.; Squibb, R. J.; Kroon, D.; Plogmaker, S.; Miranda, M.; Jiménez-Galán, Á.; Argenti, L.; Arnold, C. L.; Feifel, R.; Martín, F.; Gisselbrecht, M.; L'Huillier, A.; Salières, P.

2018-02-01

Autoionization, which results from the interference between direct photoionization and photoexcitation to a discrete state decaying to the continuum by configuration interaction, is a well known example of the important role of electron correlation in light-matter interaction. Information on this process can be obtained by studying the spectral, or equivalently, temporal complex amplitude of the ionized electron wave packet. Using an energy-resolved interferometric technique, we measure the spectral amplitude and phase of autoionized wave packets emitted via the sp2+ and sp3+ resonances in helium. These measurements allow us to reconstruct the corresponding temporal profiles by Fourier transform. In addition, applying various time-frequency representations, we observe the build-up of the wave packets in the continuum, monitor the instantaneous frequencies emitted at any time and disentangle the dynamics of the direct and resonant ionization channels.

21 CFR 172.860 - Fatty acids.

Code of Federal Regulations, 2013 CFR

2013-04-01

... the gas chromatographic-electron capture method prescribed in paragraph (c)(3) of this section. If..._locations.html. (3) The gas chromatographic-electron capture method for testing fatty acids for chick-edema...

21 CFR 172.860 - Fatty acids.

Code of Federal Regulations, 2012 CFR

2012-04-01

... the gas chromatographic-electron capture method prescribed in paragraph (c)(3) of this section. If..._locations.html. (3) The gas chromatographic-electron capture method for testing fatty acids for chick-edema...

Plasma effect on fast-electron-impact-ionization from 2p state of hydrogen-like ions

NASA Astrophysics Data System (ADS)

Qi, Y. Y.; Ning, L. N.; Wang, J. G.; Qu, Y. Z.

2013-12-01

Plasma effects on the high-energy electron-impact ionization process from 2p orbital of Hydrogen-like ions embedded in weakly coupled plasmas are investigated in the first Born approximation. The plasma screening of the Coulomb interaction between charged particles is represented by the Debye Hückel model. The screening of Coulomb interactions decreases the ionization energies and varies the wave functions for not only the bound orbital but also the continuum; the number of the summation for the angular-momentum states in the generalized oscillator strength densities is reduced with the plasma screening stronger when the ratio of ɛ /I2p (I2p is the ionization energy of 2p state and ɛ is the energy of the continuum electron) is kept, and then the contribution from the lower-angular-momentum states dominates the generalized oscillator strength densities, so the threshold phenomenon in the generalized oscillator strength densities and the double differential cross sections are remarkable: The accessional minima, the outstanding enhancement, and the resonance peaks emerge a certain energy region, whose energy position and width are related to the vicinity between δ and the critical value δnlc, corresponding to the special plasma condition when the bound state |nl⟩ just enters the continuum; the multiple virtual-state enhancement and the multiple shape resonances in a certain energy domain also appear in the single differential cross section whenever the plasma screening parameter passes through a critical value δnlc, which is similar to the photo-ionization process but different from it, where the dipole transition only happens, but multi-pole transition will occur in the electron-impact ionization process, so its multiple virtual-state enhancements and the multiple shape resonances appear more frequently than the photo-ionization process.

Beyond the continuum: how molecular solvent structure affects electrostatics and hydrodynamics at solid-electrolyte interfaces.

PubMed

Bonthuis, Douwe Jan; Netz, Roland R

2013-10-03

Standard continuum theory fails to predict several key experimental results of electrostatic and electrokinetic measurements at aqueous electrolyte interfaces. In order to extend the continuum theory to include the effects of molecular solvent structure, we generalize the equations for electrokinetic transport to incorporate a space dependent dielectric profile, viscosity profile, and non-electrostatic interaction potential. All necessary profiles are extracted from atomistic molecular dynamics (MD) simulations. We show that the MD results for the ion-specific distribution of counterions at charged hydrophilic and hydrophobic interfaces are accurately reproduced using the dielectric profile of pure water and a non-electrostatic repulsion in an extended Poisson-Boltzmann equation. The distributions of Na(+) at both surface types and Cl(-) at hydrophilic surfaces can be modeled using linear dielectric response theory, whereas for Cl(-) at hydrophobic surfaces it is necessary to apply nonlinear response theory. The extended Poisson-Boltzmann equation reproduces the experimental values of the double-layer capacitance for many different carbon-based surfaces. In conjunction with a generalized hydrodynamic theory that accounts for a space dependent viscosity, the model captures the experimentally observed saturation of the electrokinetic mobility as a function of the bare surface charge density and the so-called anomalous double-layer conductivity. The two-scale approach employed here-MD simulations and continuum theory-constitutes a successful modeling scheme, providing basic insight into the molecular origins of the static and kinetic properties of charged surfaces, and allowing quantitative modeling at low computational cost.

Gating Mechanisms of Mechanosensitive Channels of Large Conductance, I: A Continuum Mechanics-Based Hierarchical Framework

PubMed Central

Chen, Xi; Cui, Qiang; Tang, Yuye; Yoo, Jejoong; Yethiraj, Arun

2008-01-01

A hierarchical simulation framework that integrates information from molecular dynamics (MD) simulations into a continuum model is established to study the mechanical response of mechanosensitive channel of large-conductance (MscL) using the finite element method (FEM). The proposed MD-decorated FEM (MDeFEM) approach is used to explore the detailed gating mechanisms of the MscL in Escherichia coli embedded in a palmitoyloleoylphosphatidylethanolamine lipid bilayer. In Part I of this study, the framework of MDeFEM is established. The transmembrane and cytoplasmic helices are taken to be elastic rods, the loops are modeled as springs, and the lipid bilayer is approximated by a three-layer sheet. The mechanical properties of the continuum components, as well as their interactions, are derived from molecular simulations based on atomic force fields. In addition, analytical closed-form continuum model and elastic network model are established to complement the MDeFEM approach and to capture the most essential features of gating. In Part II of this study, the detailed gating mechanisms of E. coli-MscL under various types of loading are presented and compared with experiments, structural model, and all-atom simulations, as well as the analytical models established in Part I. It is envisioned that such a hierarchical multiscale framework will find great value in the study of a variety of biological processes involving complex mechanical deformations such as muscle contraction and mechanotransduction. PMID:18390626

Irreducible Representations of Oscillatory and Swirling Flows in Active Soft Matter

NASA Astrophysics Data System (ADS)

Ghose, Somdeb; Adhikari, R.

2014-03-01

Recent experiments imaging fluid flow around swimming microorganisms have revealed complex time-dependent velocity fields that differ qualitatively from the stresslet flow commonly employed in theoretical descriptions of active matter. Here we obtain the most general flow around a finite sized active particle by expanding the surface stress in irreducible Cartesian tensors. This expansion, whose first term is the stresslet, must include, respectively, third-rank polar and axial tensors to minimally capture crucial features of the active oscillatory flow around translating Chlamydomonas and the active swirling flow around rotating Volvox. The representation provides explicit expressions for the irreducible symmetric, antisymmetric, and isotropic parts of the continuum active stress. Antisymmetric active stresses do not conserve orbital angular momentum and our work thus shows that spin angular momentum is necessary to restore angular momentum conservation in continuum hydrodynamic descriptions of active soft matter.

Nanoscale Heat Conduction in Crystalline Solids

NASA Astrophysics Data System (ADS)

Christenson, Joel; Phillips, Ronald

Heat conduction in crystalline solids occurs through the motion of molecular-scale vibrations, or phonons. In continuum scale problems, there are sufficient phonon-phonon interactions for local equilibrium to be established, and heat conduction is accurately described by Fourier's law. However, at length scales comparable to the phonon mean free path, Fourier's law becomes inaccurate, and more fundamental descriptions of heat transfer are required. We are investigating the viability of the phonon Boltzmann Transport Equation (BTE) to describe heat conduction in nanoscale simulations of the high-explosive material β-HMX. By using a combination of numerical and analytic solutions of the BTE, we demonstrate the existence of physical behavior that is not qualitatively captured by the classical Fourier's law in the nanoscale regime. The results are interpreted in terms of continuum-scale simulations of shock-induced collapse of air-filled pores in β-HMX, which is believed to be a precursory step towards complete detonation of the material.

Radiative double electron capture in collisions of fully-stripped fluorine ions with thin carbon foils

NASA Astrophysics Data System (ADS)

Elkafrawy, Tamer Mohammad Samy

Radiative double electron capture (RDEC) is a one-step process in ion-atom collisions occurring when two target electrons are captured to a bound state of the projectile simultaneously with the emission of a single photon. The emitted photon has approximately double the energy of the photon emitted due to radiative electron capture (REC), which occurs when a target electron is captured to a projectile bound state with simultaneous emission of a photon. REC and RDEC can be treated as time-reversed photoionization (PI) and double photoionization (DPI), respectively, if loosely-bound target electrons are captured. This concept can be formulated with the principle of detailed balance, in which the processes of our interest can be described in terms of their time-reversed ones. Fully-stripped ions were used as projectiles in the performed RDEC experiments, providing a recipient system free of electron-related Coulomb fields. This allows the target electrons to be transferred without interaction with any of the projectile electrons, enabling accurate investigation of the electron-electron interaction in the vicinity of electromagnetic field. In this dissertation, RDEC was investigated during the collision of fully-stripped fluorine ions with a thin carbon foil and the results are compared with the recent experimental and theoretical studies. In the current work, x rays associated with projectile charge-changing by single and double electron capture and no charge change by F9+ ions were observed and compared with recent work for O8+ ions and with theory. Both the F 9+ and O8+ ions had energies in the ˜MeV/u range. REC, in turn, was investigated as a means to compare with the theoretical predictions of the RDEC/REC cross section ratio. The most significant background processes including various mechanisms of x-ray emission that may interfere with the energy region of interest are addressed in detail. This enables isolation of the contributions of REC and RDEC from the entire continuous spectrum of x-ray emission or at least ensures that the background processes have negligible contribution to the energy range of interest. Special emphasis is given to showing how the data analysis was carried out by the subtraction of the x rays due to contamination lines.

Effects of electron relaxation on multiple harmonic generation from metal surfaces with femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Karatzas, N. E.; Georges, A. T.

2006-11-01

Calculations are presented for the first four (odd and even) harmonics of an 800 nm laser from a gold surface, with pulse widths ranging from 100 down to 14 fs. For peak laser intensities above 1 GW/cm 2 the harmonics are enhanced because of a partial depletion of the initial electron states. At 10 11 W/cm 2 of peak laser intensity the calculated conversion efficiency for 2nd-harmonic generation is 3 × 10 -9, while for the 5th-harmonic it is 10 -10. The generated harmonic pulses are broadened and delayed relative to the laser pulse because of the finite relaxation times of the excited electronic states. The finite electron relaxation times cause also the broadening of the autocorrelations of the laser pulses obtained from surface harmonic generation by two time-delayed identical pulses. Comparison with recent experimental results shows that the response time of an autocorrelator using nonlinear optical processes in a gold surface is shorter than the electron relaxation times. This seems to indicate that for laser pulses shorter than ˜30 fs, the fast nonresonant channel for multiphoton excitation via continuum-continuum transitions in metals becomes important as the resonant channel becomes slow (relative to the laser pulse) and less efficient.

Applications of the Hybrid Theory to the Scattering of Electrons from HE+ and Li++ and Resonances in these Systems

NASA Technical Reports Server (NTRS)

Bhatia, Anand K.

2008-01-01

Applications of the hybrid theory to the scattering of electrons from Ile+ and Li++ and resonances in these systems, A. K. Bhatia, NASA/Goddard Space Flight Center- The Hybrid theory of electron-hydrogen elastic scattering [I] is applied to the S-wave scattering of electrons from He+ and Li++. In this method, both short-range and long-range correlations are included in the Schrodinger equation at the same time. Phase shifts obtained in this calculation have rigorous lower bounds to the exact phase shifts and they are compared with those obtained using the Feshbach projection operator formalism [2], the close-coupling approach [3], and Harris-Nesbet method [4]. The agreement among all the calculations is very good. These systems have doubly-excited or Feshbach resonances embedded in the continuum. The resonance parameters for the lowest ' S resonances in He and Li+ are calculated and they are compared with the results obtained using the Feshbach projection operator formalism [5,6]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances and the continuum in which these resonances are embedded.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

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

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.

PubMed

Sundararaman, Ravishankar; Goddard, William A; Arias, Tomas A

2017-03-21

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Finally, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

Energy and angular distribution of electrons ejected from water by the impact of fast O8+ ion beams

NASA Astrophysics Data System (ADS)

Bhattacharjee, Shamik; Bagdia, Chandan; Chowdhury, Madhusree Roy; Monti, Juan M.; Rivarola, Roberto D.; Tribedi, Lokesh C.

2018-01-01

Double differential cross sections (DDCS) of electrons emitted from vapor water molecules (in vapor phase) by 2.0 MeV/u and 3.75 MeV/u bare oxygen ion impact have been measured by continuum electron spectroscopy technique. The ejected electrons were detected by an electrostatic hemispherical deflection analyzer over an energy range of 1-600 eV and emission angles from 20∘ to 160∘. The DDCS data has been compared with the continuum-distorted-wave-eikonal-initial state (CDW-EIS) approximation and a reasonable agreement was found with both version of the models i.e. post and prior version. By numerical integration of the DDCS data, the single differential cross section (SDCS) and total ionization cross section (TCS) were obtained. The obtained TCS results were compared with other available TCS results for water target within the same energy range. The total ionization cross sections values are seen to saturate as the projectile charge state ( q p ) increases, which is in contrast to the first-Born predicted q p 2 dependence. This is also in contrast to the prediction of the CDW-EIS models.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

DOE PAGES

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

2017-03-16

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Density functional theory calculations of continuum lowering in strongly coupled plasmas.

PubMed

Vinko, S M; Ciricosta, O; Wark, J S

2014-03-24

An accurate description of the ionization potential depression of ions in plasmas due to their interaction with the environment is a fundamental problem in plasma physics, playing a key role in determining the ionization balance, charge state distribution, opacity and plasma equation of state. Here we present a method to study the structure and position of the continuum of highly ionized dense plasmas using finite-temperature density functional theory in combination with excited-state projector augmented-wave potentials. The method is applied to aluminium plasmas created by intense X-ray irradiation, and shows excellent agreement with recently obtained experimental results. We find that the continuum lowering for ions in dense plasmas at intermediate temperatures is larger than predicted by standard plasma models and explain this effect through the electronic structure of the valence states in these strong-coupling conditions.

The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model

NASA Astrophysics Data System (ADS)

Ruud, Kenneth; Helgaker, Trygve; Rizzo, Antonio; Coriani, Sonia; Mikkelsen, Kurt V.

1997-07-01

We present a gauge-origin independent method for calculating the electric-field dependence of the molecular magnetizability—that is, the hypermagnetizability, related to the Cotton-Mouton Effect (CME)—of solvated molecules. In our approach, the solvated molecule is placed in a spherical cavity surrounded by a linear, homogeneous, and polarizable dielectric medium. We apply the model to investigate the dielectric-medium effects on the CME of liquid water. The effects of electron correlation, molecular geometry, and the surrounding dielectric continuum on the hypermagnetizability and the CME are investigated. The change induced in the hypermagnetizability anisotropy by the dielectric medium is the dominating effect, being almost twice as large as the correlation contribution. The combined effect of electron correlation and the dielectric continuum leads to a doubling of the hypermagnetizability anisotropy when going from the SCF gas phase value (Δη=17.89 a.u.) to the value obtained for the MCSCF wave function in the dielectric medium (Δη=39.74 a.u.). The effects of change in geometry are shown to be small. Our result for the static Cotton-Mouton constant averaged in the temperature range 283.15 K to 293.15 K, mC=15.2×10-20 G-2 cm3 mol-1, differs from experiment still by the sign and by a factor of almost 8. The major reason for this discrepancy is the neglect of short-range interactions such as hydrogen bonding and van der Waals interactions not accounted for by the continuum model.

A Benign, Low Z Electron Capture Agent for Negative Ion TPCs

NASA Technical Reports Server (NTRS)

Martoff, C. J.; Dion, M. P.; Hosack, M.; Barton, D.; Black, J. K.

2008-01-01

We have identified nitromethane (CH3NO2) as an effective electron capture agent for negative ion TPCs (NITPCs). We present drift velocity and longitudinal diffusion measurements for negative ion gas mixtures using nitromethane as the capture agent. Not only is nitromethane substantially more benign than the only other identified capture agent, CS2, but its low atomic number will enable the use of the NITPC as a photoelectric X-ray polarimeter in the 1-10 keV band.

2013 R&D 100 Award: Movie-mode electron microscope captures nanoscale

ScienceCinema

Lagrange, Thomas; Reed, Bryan

2018-01-26

A new instrument developed by LLNL scientists and engineers, the Movie Mode Dynamic Transmission Electron Microscope (MM-DTEM), captures billionth-of-a-meter-scale images with frame rates more than 100,000 times faster than those of conventional techniques. The work was done in collaboration with a Pleasanton-based company, Integrated Dynamic Electron Solutions (IDES) Inc. Using this revolutionary imaging technique, a range of fundamental and technologically important material and biological processes can be captured in action, in complete billionth-of-a-meter detail, for the first time. The primary application of MM-DTEM is the direct observation of fast processes, including microstructural changes, phase transformations and chemical reactions, that shape real-world performance of nanostructured materials and potentially biological entities. The instrument could prove especially valuable in the direct observation of macromolecular interactions, such as protein-protein binding and host-pathogen interactions. While an earlier version of the technology, Single Shot-DTEM, could capture a single snapshot of a rapid process, MM-DTEM captures a multiframe movie that reveals complex sequences of events in detail. It is the only existing technology that can capture multiple electron microscopy images in the span of a single microsecond.

2013 R&D 100 Award: Movie-mode electron microscope captures nanoscale

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

Lagrange, Thomas; Reed, Bryan

2014-04-03

A new instrument developed by LLNL scientists and engineers, the Movie Mode Dynamic Transmission Electron Microscope (MM-DTEM), captures billionth-of-a-meter-scale images with frame rates more than 100,000 times faster than those of conventional techniques. The work was done in collaboration with a Pleasanton-based company, Integrated Dynamic Electron Solutions (IDES) Inc. Using this revolutionary imaging technique, a range of fundamental and technologically important material and biological processes can be captured in action, in complete billionth-of-a-meter detail, for the first time. The primary application of MM-DTEM is the direct observation of fast processes, including microstructural changes, phase transformations and chemical reactions, that shapemore » real-world performance of nanostructured materials and potentially biological entities. The instrument could prove especially valuable in the direct observation of macromolecular interactions, such as protein-protein binding and host-pathogen interactions. While an earlier version of the technology, Single Shot-DTEM, could capture a single snapshot of a rapid process, MM-DTEM captures a multiframe movie that reveals complex sequences of events in detail. It is the only existing technology that can capture multiple electron microscopy images in the span of a single microsecond.« less

Cosmic-ray electrons and galactic radio emission - A conflict

NASA Technical Reports Server (NTRS)

Badhwar, G. D.; Daniel, R. R.; Stephens, S. A.

1977-01-01

An analysis which takes into account the observed energy spectrum of cosmic-ray electrons above 5 GeV and calculated mean magnetic field data shows that the observed spectral index of the radio continuum in the Galaxy is in conflict with some of the cosmic-ray electron measurements. It is found that the absolute intensities of cosmic-ray electrons measured by some of the experimenters are so low that they cannot be reconciled either with the interstellar magnetic field limits or with the extent of the galactic disk toward the anticenter.

Density matrix approach to the hot-electron stimulated photodesorption

NASA Astrophysics Data System (ADS)

Kühn, Oliver; May, Volkhard

1996-07-01

The dissipative dynamics of the laser-induced nonthermal desorption of small molecules from a metal surface is investigated here. Based on the density matrix formalism a multi-state model is introduced which explicitly takes into account the continuum of electronic states in the metal. Various relaxation mechanisms for the electronic degrees of freedom are shown to govern the desorption dynamics and hence the desorption probability. Particular attention is paid to the modeling of the time dependence of the electron energy distribution in the metal which reflects different excitation conditions.

Low-Density Nozzle Flow by the Direct Simulation Monte Carlo and Continuum Methods

NASA Technical Reports Server (NTRS)

Chung, Chang-Hong; Kim, Sku C.; Stubbs, Robert M.; Dewitt, Kenneth J.

1994-01-01

Two different approaches, the direct simulation Monte Carlo (DSMC) method based on molecular gasdynamics, and a finite-volume approximation of the Navier-Stokes equations, which are based on continuum gasdynamics, are employed in the analysis of a low-density gas flow in a small converging-diverging nozzle. The fluid experiences various kinds of flow regimes including continuum, slip, transition, and free-molecular. Results from the two numerical methods are compared with Rothe's experimental data, in which density and rotational temperature variations along the centerline and at various locations inside a low-density nozzle were measured by the electron-beam fluorescence technique. The continuum approach showed good agreement with the experimental data as far as density is concerned. The results from the DSMC method showed good agreement with the experimental data, both in the density and the rotational temperature. It is also shown that the simulation parameters, such as the gas/surface interaction model, the energy exchange model between rotational and translational modes, and the viscosity-temperature exponent, have substantial effects on the results of the DSMC method.

Quasiclassical treatment of the Auger effect in slow ion-atom collisions

NASA Astrophysics Data System (ADS)

Frémont, F.

2017-09-01

A quasiclassical model based on the resolution of Hamilton equations of motion is used to get evidence for Auger electron emission following double-electron capture in 150-keV N e10 ++He collisions. Electron-electron interaction is taken into account during the collision by using pure Coulombic potential. To make sure that the helium target is stable before the collision, phenomenological potentials for the electron-nucleus interactions that simulate the Heisenberg principle are included in addition to the Coulombic potential. First, single- and double-electron captures are determined and compared with previous experiments and theories. Then, integration time evolution is calculated for autoionizing and nonautoionizing double capture. In contrast with single capture, the number of electrons originating from autoionization slowly increases with integration time. A fit of the calculated cross sections by means of an exponential function indicates that the average lifetime is 4.4 ×10-3a .u . , in very good agreement with the average lifetime deduced from experiments and a classical model introduced to calculate individual angular momentum distributions. The present calculation demonstrates the ability of classical models to treat the Auger effect, which is a pure quantum effect.

Determination of carrier concentration by Fano interference of Raman scattering in heavily doped n-type 4H-SiC

NASA Astrophysics Data System (ADS)

Mitani, Takeshi; Nakashima, Shin-ichi; Kojima, Kazutoshi; Kato, Tomohisa; Okumura, Hajime

2012-08-01

For n-type 4H-SiC crystals with carrier concentrations between 2 × 1017 and 2.5 × 1020 cm-3, Fano interference of the folded transverse acoustic (FTA) doublet modes was observed. The Fano line-shape parameters were shown to vary with carrier concentration. It is proposed that the peak shifts in the FTA modes resulting from interference with an electronic continuum state can be used to measure carrier concentration for n-type 4H-SiC up to 1020 cm-3. In addition, the relative intensity of the FTA doublet modes varies markedly with carrier concentrations above 5 × 1018 cm-3. This suggests that mode coupling occurs between the FTA doublet components. The variation in the intensity ratio is attributed to the intensity transfer between the FTA doublet components. This mode coupling arises from a phonon-phonon interaction via electronic continuum state-phonon interactions.

Theoretical studies of photoexcitation and ionization in H2O

NASA Technical Reports Server (NTRS)

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

1982-01-01

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

Investigation of surface boundary conditions for continuum modeling of RF plasmas

NASA Astrophysics Data System (ADS)

Wilson, A.; Shotorban, B.

2018-05-01

This work was motivated by a lacking general consensus in the exact form of the boundary conditions (BCs) required on the solid surfaces for the continuum modeling of Radiofrequency (RF) plasmas. Various kinds of number and energy density BCs on solid surfaces were surveyed, and how they interacted with the electric potential BC to affect the plasma was examined in two fundamental RF plasma reactor configurations. A second-order local mean energy approximation with equations governing the electron and ion number densities and the electron energy density was used to model the plasmas. Zero densities and various combinations of drift, diffusion, and thermal fluxes were considered to set up BCs. It was shown that the choice of BC can have a significant impact on the sheath and bulk plasma. The thermal and diffusion fluxes to the surface were found to be important. A pure drift BC for dielectric walls failed to produce a sheath.

Study of photon emission by electron capture during solar nuclei acceleration. 2: Delimitation of conditions for charge transfert establishment

NASA Technical Reports Server (NTRS)

Perez-Peraza, J.; Alvarez, M.; Gallegos, A.

1985-01-01

The conditions for establishment of charge transfer during acceleration of nuclei up to Fe, for typical conditions of solar flare regions T = 5 x 10 to the 3rd power to 2.5 x 10 to the 8th power degrees K were explored. Results show that such conditions are widely assorted, depending on the acceleration mechanism, the kind of projections and their velocity, the target elements, the source temperature and consequently on the degree of ionization of matter and the local charge state of the accelerated ions. Nevertheless, in spite of that assorted behavior, there are some general tendencies that can be summarized as follows. In atomic H electron capture is systematically established from thermal energies up to high energies, whatever the element and for both acceleration process. For a given element and fixed temperature (T), the probability and energy domain of electron capture and loss with Fermi are higher than with Betatron acceleration. For a given acceleration process the heavier the ion the higher the probability and the wider the energy range for electron capture and loss. For given acceleration mechanism and fixed element the importance and energy domain of capture and loss increase with T: for those reasons, the energy range of charge equilibrium (illustrated with solid lines on the next figs.) is wider with Fermi and increases with temperature and atomic number of projectiles. For the same reasons, electron loss is smaller while the lighter the element, the lower the temperature and the Betatron process, such that there are conditions for which electron loss is not allowed at low energies, but only electron capture is established.

Development of an Electron-capture Technique Specific for Explosives Detection

DOT National Transportation Integrated Search

1974-07-01

This document contains information on the design, fabrication, and testing of a prototype detector specific for explosives which employs electron-capture sensors. The technique used exploits the observation that the electronegative vapors from explos...

Measurements and calculations of high-angular-momentum satellite transitions in Li 1s photoionization

NASA Astrophysics Data System (ADS)

Cheng, W. T.; Kukk, E.; Cubaynes, D.; Chang, J.-C.; Snell, G.; Bozek, J. D.; Wuilleumier, F. J.; Berrah, N.

2000-12-01

Lithium 1s photoelectron spectra are reported in high electron and photon energy resolution, with resolved LS term structure of the Li+ 1snl satellite transitions up to n=6. Branching ratios and anisotropy parameters of individual lines, determined over the 85-130 eV photon energy range, are compared with R-matrix calculations and with previous works. The high-angular-momentum satellite lines (L>=2) are found to contribute significantly to the 1snl satellite cross sections for n=3 and 4, and to become the dominant terms for n>=5. The high-angular-momentum lines exhibit the same photon-energy-dependence as the P-lines, providing experimental evidence that the continuum-continuum state coupling (equivalent to virtual electron collision processes) is responsible for the L>=1 terms in the satellite spectrum, in contrast to the electron relaxation (shake-up) mechanism responsible for the S-terms. The angular distribution of the lines in the Li+ 1snl, n=2-6 groups, determined at 110 eV photon energy, is in good agreement with calculations, showing more isotropic distributions for high-angular-momentum lines.

Search for neutrinoless double-electron capture of 156Dy

NASA Astrophysics Data System (ADS)

Finch, S. W.; Tornow, W.

2015-12-01

Background: Multiple large collaborations are currently searching for neutrinoless double-β decay, with the ultimate goal of differentiating the Majorana-Dirac nature of the neutrino. Purpose: Investigate the feasibility of resonant neutrinoless double-electron capture, an experimental alternative to neutrinoless double-β decay. Method: Two clover germanium detectors were operated underground in coincidence to search for the de-excitation γ rays of 156Gd following the neutrinoless double-electron capture of 156Dy. 231.95 d of data were collected at the Kimballton underground research facility with a 231.57 mg enriched 156Dy sample. Results: No counts were seen above background and half-life limits are set at O (1016-1018) yr for the various decay modes of 156Dy. Conclusion: Low background spectra were efficiently collected in the search for neutrinoless double-electron capture of 156Dy, although the low natural abundance and associated lack of large quantities of enriched samples hinders the experimental reach.

Measuring double-electron capture with liquid xenon experiments

NASA Astrophysics Data System (ADS)

Mei, D.-M.; Marshall, I.; Wei, W.-Z.; Zhang, C.

2014-01-01

We investigate the possibilities of observing the decay mode for 124Xe in which two electrons are captured, two neutrinos are emitted, and the final daughter nucleus is in its ground state, using dark matter experiments with liquid xenon. The first upper limit of the decay half-life is calculated to be 1.66 × 1021 years at a 90% confidence level (C.L.) obtained with the published background data from the XENON100 experiment. Employing a known background model from the large underground xenon (LUX) experiment, we predict that the detection of double-electron capture of 124Xe to the ground state of 124Te with LUX will have approximately 115 events, assuming a half-life of 2.9 × 1021 years. We conclude that measuring 124Xe 2ν double-electron capture to the ground state of 124Te can be performed more precisely with the proposed LUX-Zeplin (LZ) experiment.

Search for two-neutrino double electron capture of 124Xe with XENON100

NASA Astrophysics Data System (ADS)

Aprile, E.; Aalbers, J.; Agostini, F.; Alfonsi, M.; Amaro, F. D.; Anthony, M.; Arneodo, F.; Barrow, P.; Baudis, L.; Bauermeister, B.; Benabderrahmane, M. L.; Berger, T.; Breur, P. A.; Brown, A.; Brown, E.; Bruenner, S.; Bruno, G.; Budnik, R.; Bütikofer, L.; Calvén, J.; Cardoso, J. M. R.; Cervantes, M.; Cichon, D.; Coderre, D.; Colijn, A. P.; Conrad, J.; Cussonneau, J. P.; Decowski, M. P.; de Perio, P.; di Gangi, P.; di Giovanni, A.; Diglio, S.; Duchovni, E.; Fei, J.; Ferella, A. D.; Fieguth, A.; Franco, D.; Fulgione, W.; Gallo Rosso, A.; Galloway, M.; Gao, F.; Garbini, M.; Geis, C.; Goetzke, L. W.; Greene, Z.; Grignon, C.; Hasterok, C.; Hogenbirk, E.; Itay, R.; Kaminsky, B.; Kessler, G.; Kish, A.; Landsman, H.; Lang, R. F.; Lellouch, D.; Levinson, L.; Le Calloch, M.; Levy, C.; Lin, Q.; Lindemann, S.; Lindner, M.; Lopes, J. A. M.; Manfredini, A.; Marrodán Undagoitia, T.; Masbou, J.; Massoli, F. V.; Masson, D.; Mayani, D.; Meng, Y.; Messina, M.; Micheneau, K.; Miguez, B.; Molinario, A.; Murra, M.; Naganoma, J.; Ni, K.; Oberlack, U.; Orrigo, S. E. A.; Pakarha, P.; Pelssers, B.; Persiani, R.; Piastra, F.; Pienaar, J.; Piro, M.-C.; Plante, G.; Priel, N.; Rauch, L.; Reichard, S.; Reuter, C.; Rizzo, A.; Rosendahl, S.; Rupp, N.; Dos Santos, J. M. F.; Sartorelli, G.; Scheibelhut, M.; Schindler, S.; Schreiner, J.; Schumann, M.; Scotto Lavina, L.; Selvi, M.; Shagin, P.; Silva, M.; Simgen, H.; Sivers, M. V.; Stein, A.; Thers, D.; Tiseni, A.; Trinchero, G.; Tunnell, C. D.; Wall, R.; Wang, H.; Weber, M.; Wei, Y.; Weinheimer, C.; Wulf, J.; Zhang, Y.; Xenon Collaboration

2017-02-01

Two-neutrino double electron capture is a rare nuclear decay where two electrons are simultaneously captured from the atomic shell. For 124Xe this process has not yet been observed and its detection would provide a new reference for nuclear matrix element calculations. We have conducted a search for two-neutrino double electron capture from the K shell of 124Xe using 7636 kg d of data from the XENON100 dark matter detector. Using a Bayesian analysis we observed no significant excess above background, leading to a lower 90% credibility limit on the half-life T1 /2>6.5 ×1020 yr. We have also evaluated the sensitivity of the XENON1T experiment, which is currently being commissioned, and found a sensitivity of T1 /2>6.1 ×1022 yr after an exposure of 2 t yr .

Molecular Line and Continuum Opacities for Modeling of Extrasolar Giant Planet and Cool Stellar Atmospheres

NASA Technical Reports Server (NTRS)

Weck, P. F.; Schweitzer, A.; Stancil, P. C.; Hauschildt, P. H.; Kirby, K.; Yamaguchi, Y.; Allen, W. D.

2002-01-01

The molecular line and continuum opacities are investigated in the atmospheres of cool stars and Extrasolar Giant Planets (EGPs). Using a combination of ab inito and experimentally derived potential curves and dipole transition moments, accurate data have been calculated for rovibrationally-resolved oscillator strengths and photodissociation cross sections in the B' (sup 2)Sigma+ (left arrow) X (sup 2)Sigma+ and A (sup 2)Pi (left arrow) X (sup 2)Sigma+ band systems in MgH. We also report our progress on the study of the electronic structure of LiCl and FeH.

Effect of collective response on electron capture and excitation in collisions of highly charged ions with fullerenes.

PubMed

Kadhane, U; Misra, D; Singh, Y P; Tribedi, Lokesh C

2003-03-07

Projectile deexcitation Lyman x-ray emission following electron capture and K excitation has been studied in collisions of bare and Li-like sulphur ions (of energy 110 MeV) with fullerenes (C(60)/C(70)) and different gaseous targets. The intensity ratios of different Lyman x-ray lines in collisions with fullerenes are found to be substantially lower than those for the gas targets, both for capture and excitation. This has been explained in terms of a model based on "solidlike" effect, namely, wakefield induced stark mixing of the excited states populated via electron capture or K excitation: a collective phenomenon of plasmon excitation in the fullerenes under the influence of heavy, highly charged ions.

Joint venture versus outreach: a financial analysis of case studies.

PubMed

Forsman, R W

2001-01-01

Medical centers across the country are facing cost challenges, and national commercial laboratories are experiencing financial declines that necessitate their capturing market share in any way possible. Many laboratories are turning to joint ventures or partnerships for financial relief. However, it often is in the best interest of the patient and the medical center to integrate laboratory services across the continuum of care. This article analyzes two hypothetical joint ventures involving a laboratory management agreement and full laboratory outsourcing.

Molecular gas dynamics applied to low-thrust propulsion

NASA Astrophysics Data System (ADS)

Zelesnik, Donna; Penko, Paul F.; Boyd, Iain D.

1993-11-01

The Direct Simulation Monte Carlo method is currently being applied to study flowfields of small thrusters, including both the internal nozzle and the external plume flow. The DSMC method is employed because of its inherent ability to capture nonequilibrium effects and proper boundary physics in low-density flow that are not readily obtained by continuum methods. Accurate prediction of both the internal and external nozzle flow is important in determining plume expansion which, in turn, bears directly on impingement and contamination effects.

Molecular gas dynamics applied to low-thrust propulsion

NASA Technical Reports Server (NTRS)

Zelesnik, Donna; Penko, Paul F.; Boyd, Iain D.

1993-01-01

The Direct Simulation Monte Carlo method is currently being applied to study flowfields of small thrusters, including both the internal nozzle and the external plume flow. The DSMC method is employed because of its inherent ability to capture nonequilibrium effects and proper boundary physics in low-density flow that are not readily obtained by continuum methods. Accurate prediction of both the internal and external nozzle flow is important in determining plume expansion which, in turn, bears directly on impingement and contamination effects.

Directed polymers versus directed percolation

NASA Astrophysics Data System (ADS)

Halpin-Healy, Timothy

1998-10-01

Universality plays a central role within the rubric of modern statistical mechanics, wherein an insightful continuum formulation rises above irrelevant microscopic details, capturing essential scaling behaviors. Nevertheless, occasions do arise where the lattice or another discrete aspect can constitute a formidable legacy. Directed polymers in random media, along with its close sibling, directed percolation, provide an intriguing case in point. Indeed, the deep blood relation between these two models may have sabotaged past efforts to fully characterize the Kardar-Parisi-Zhang universality class, to which the directed polymer belongs.

On the design of the NIF Continuum Spectrometer

NASA Astrophysics Data System (ADS)

Thorn, D. B.; MacPhee, A.; Ayers, J.; Galbraith, J.; Hardy, C. M.; Izumi, N.; Bradley, D. K.; Pickworth, L. A.; Bachmann, B.; Kozioziemski, B.; Landen, O.; Clark, D.; Schneider, M. B.; Hill, K. W.; Bitter, M.; Nagel, S.; Bell, P. M.; Person, S.; Khater, H. Y.; Smith, C.; Kilkenny, J.

2017-08-01

In inertial confinement fusion (ICF) experiments on the National Ignition Facility (NIF), measurements of average ion temperature using DT neutron time of flight broadening and of DD neutrons do not show the same apparent temperature. Some of this may be due to time and space dependent temperature profiles in the imploding capsule which are not taken into account in the analysis. As such, we are attempting to measure the electron temperature by recording the free-free electron-ion scattering-spectrum from the tail of the Maxwellian temperature distribution. This will be accomplished with the new NIF Continuum Spectrometer (ConSpec) which spans the x-ray range of 20 keV to 30 keV (where any opacity corrections from the remaining mass of the ablator shell are negligible) and will be sensitive to temperatures between ˜ 3 keV and 6 keV. The optical design of the ConSpec is designed to be adaptable to an x-ray streak camera to record time resolved free-free electron continuum spectra for direct measurement of the dT/dt evolution across the burn width of a DT plasma. The spectrometer is a conically bent Bragg crystal in a focusing geometry that allows for the dispersion plane to be perpendicular to the spectrometer axis. Additionally, to address the spatial temperature dependence, both time integrated and time resolved pinhole and penumbral imaging will be provided along the same polar angle. The optical and mechanical design of the instrument is presented along with estimates for the dispersion, solid angle, photometric sensitivity, and performance.

Continuum Damage Modeling for Dynamic Fracture Toughness of Metal Matrix Composites

NASA Astrophysics Data System (ADS)

Lee, Intaek; Ochi, Yasuo; Bae, Sungin; Song, Jungil

Short fiber reinforced metal-matrix composites (MMCs) have widely adopted as structural materials and many experimental researches have been performed to study fracture toughness of it. Fracture toughness is often referred as the plane strain(maximum constraint) fracture toughness KIc determined by the well-established standard test method, such as ASTM E399. But the application for dynamic fracture toughness KId has not been popular yet, because of reliance in capturing the crack propagating time. This paper deals with dynamic fracture toughness testing and simulation using finite element method to evaluate fracture behaviors of MMCs manufactured by squeeze casting process when material combination is varied with the type of reinforcement (appearance, size), volume fraction and combination of reinforcements, and the matrix alloy. The instrumented Charphy impact test was used for KId determination and continuum damage model embedded in commercial FE program is used to investigate the dynamic fracture toughness with the influence of elasto-visco-plastic constitutive relation of quasi-brittle fracture that is typical examples of ceramics and some fibre reinforced composites. With Compared results between experimental method and FE simulation, the determination process for KId is presented. FE simulation coupled with continuum damage model is emphasized single shot simulation can predict the dynamic fracture toughness, KId and real time evolution of that directly.

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

NASA Astrophysics Data System (ADS)

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

2016-09-01

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

High-resolution pattern of mangrove species distribution is controlled by surface elevation

NASA Astrophysics Data System (ADS)

Leong, Rick C.; Friess, Daniel A.; Crase, Beth; Lee, Wei Kit; Webb, Edward L.

2018-03-01

Mangrove vegetation species respond to multiple environmental gradients, and an enhanced understanding of how mangrove species are distributed across these gradients will facilitate conservation and management. Many environmental gradients correlate with tidal inundation; however small-scale inundation patterns resulting from microtopographical changes are difficult to capture empirically. In contrast, surface elevation is often a suitable, measurable and cost-effective proxy for inundation. This study investigated the relationships between species distribution and surface elevation in a mangrove forest in northwest Singapore. Through high-resolution land surveying, we developed a digital elevation model (DEM) and conducted a comprehensive survey of 4380 trees with a stem diameter ≥ 5 cm. A total of 15 species were encountered, and elevation envelopes were generated for 12. Species envelopes were distributed along an elevation continuum, with most species overlapping within the continuum. Spatial autocorrelation (SAC) was present for nine of the 15 species, and when taken into account, species ordering was modified across the elevation continuum. The presence of SAC strongly reinforces the need for research to control for SAC: classical spatial description of mangrove species distribution should be revised to account for ecological factors. This study suggests that (1) surface elevation applies strong controls on species distribution and (2) most mangroves at our study site have similar physiological tolerances.

A thermodynamic model to predict electron mobility in superfluid helium.

PubMed

Aitken, Frédéric; Volino, Ferdinand; Mendoza-Luna, Luis Guillermo; Haeften, Klaus von; Eloranta, Jussi

2017-06-21

Electron mobility in superfluid helium is modeled between 0.1 and 2.2 K by a van der Waals-type thermodynamic equation of state, which relates the free volume of solvated electrons to temperature, density, and phase dependent internal pressure. The model is first calibrated against known electron mobility reference data along the saturated vapor pressure line and then validated to reproduce the existing mobility literature values as a function of pressure and temperature with at least 10% accuracy. Four different electron mobility regimes are identified: (1) Landau critical velocity limit (T ≈ 0), (2) mobility limited by thermal phonons (T < 0.6 K), (3) thermal phonon and discrete roton scattering ("roton gas") limited mobility (0.6 K < T < 1.2 K), and (4) the viscous liquid ("roton continuum") limit (T > 1.2 K) where the ion solvation structure directly determines the mobility. In the latter regime, the Stokes equation can be used to estimate the hydrodynamic radius of the solvated electron based on its mobility and fluid viscosity. To account for the non-continuum behavior appearing below 1.2 K, the temperature and density dependent Millikan-Cunningham factor is introduced. The hydrodynamic electron bubble radii predicted by the present model appear generally larger than the solvation cavity interface barycenter values obtained from density functional theory (DFT) calculations. Based on the classical Stokes law, this difference can arise from the variation of viscosity and flow characteristics around the electron. The calculated DFT liquid density profiles show distinct oscillations at the vacuum/liquid interface, which increase the interface rigidity.

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

PubMed

Marenich, Aleksandr V; Cramer, Christopher J; Truhlar, Donald G

2009-05-07

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the "D" stands for "density" to denote that the full solute electron density is used without defining partial atomic charges. "Continuum" denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute-solvent boundary. SMD is a universal solvation model, where "universal" denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonhomogeneous Poisson equation for electrostatics in terms of the integral-equation-formalism polarizable continuum model (IEF-PCM). The cavities for the bulk electrostatic calculation are defined by superpositions of nuclear-centered spheres. The second component is called the cavity-dispersion-solvent-structure term and is the contribution arising from short-range interactions between the solute and solvent molecules in the first solvation shell. This contribution is a sum of terms that are proportional (with geometry-dependent proportionality constants called atomic surface tensions) to the solvent-accessible surface areas of the individual atoms of the solute. The SMD model has been parametrized with a training set of 2821 solvation data including 112 aqueous ionic solvation free energies, 220 solvation free energies for 166 ions in acetonitrile, methanol, and dimethyl sulfoxide, 2346 solvation free energies for 318 neutral solutes in 91 solvents (90 nonaqueous organic solvents and water), and 143 transfer free energies for 93 neutral solutes between water and 15 organic solvents. The elements present in the solutes are H, C, N, O, F, Si, P, S, Cl, and Br. The SMD model employs a single set of parameters (intrinsic atomic Coulomb radii and atomic surface tension coefficients) optimized over six electronic structure methods: M05-2X/MIDI!6D, M05-2X/6-31G, M05-2X/6-31+G, M05-2X/cc-pVTZ, B3LYP/6-31G, and HF/6-31G. Although the SMD model has been parametrized using the IEF-PCM protocol for bulk electrostatics, it may also be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space. This includes, for example, the conductor-like screening algorithm. With the 6-31G basis set, the SMD model achieves mean unsigned errors of 0.6-1.0 kcal/mol in the solvation free energies of tested neutrals and mean unsigned errors of 4 kcal/mol on average for ions with either Gaussian03 or GAMESS.

Defect Detection in Arc-Welding Processes by Means of the Line-to-Continuum Method and Feature Selection.

PubMed

Garcia-Allende, P Beatriz; Mirapeix, Jesus; Conde, Olga M; Cobo, Adolfo; Lopez-Higuera, Jose M

2009-01-01

Plasma optical spectroscopy is widely employed in on-line welding diagnostics. The determination of the plasma electron temperature, which is typically selected as the output monitoring parameter, implies the identification of the atomic emission lines. As a consequence, additional processing stages are required with a direct impact on the real time performance of the technique. The line-to-continuum method is a feasible alternative spectroscopic approach and it is particularly interesting in terms of its computational efficiency. However, the monitoring signal highly depends on the chosen emission line. In this paper, a feature selection methodology is proposed to solve the uncertainty regarding the selection of the optimum spectral band, which allows the employment of the line-to-continuum method for on-line welding diagnostics. Field test results have been conducted to demonstrate the feasibility of the solution.

Using Multiscale Modeling to Study Coupled Flow, Transport, Reaction and Biofilm Growth Processes in Porous Media

NASA Astrophysics Data System (ADS)

Valocchi, A. J.; Laleian, A.; Werth, C. J.

2017-12-01

Perturbation of natural subsurface systems by fluid inputs may induce geochemical or microbiological reactions that change porosity and permeability, leading to complex coupled feedbacks between reaction and transport processes. Some examples are precipitation/dissolution processes associated with carbon capture and storage and biofilm growth associated with contaminant transport and remediation. We study biofilm growth due to mixing controlled reaction of multiple substrates. As biofilms grow, pore clogging occurs which alters pore-scale flow paths thus changing the mixing and reaction. These interactions are challenging to quantify using conventional continuum-scale porosity-permeability relations. Pore-scale models can accurately resolve coupled reaction, biofilm growth and transport processes, but modeling at this scale is not feasible for practical applications. There are two approaches to address this challenge. Results from pore-scale models in generic pore structures can be used to develop empirical relations between porosity and continuum-scale parameters, such as permeability and dispersion coefficients. The other approach is to develop a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled by a suitable method that ensures continuity of flux across the interface. Thus, regions of high reactivity where flow alteration occurs are resolved at the pore scale for accuracy while regions of low reactivity are resolved at the continuum scale for efficiency. This approach thus avoids the need for empirical upscaling relations in regions with strong feedbacks between reaction and porosity change. We explore and compare these approaches for several two-dimensional cases.

Exchange and relaxation effects in low-energy radiationless transitions

NASA Technical Reports Server (NTRS)

Chen, M. H.; Crasemann, B.; Aoyagi, M.; Mark, H.

1978-01-01

The effect on low-energy atomic inner-shell Coster-Kronig and super Coster-Kronig transitions that is produced by relaxation and by exchange between the continuum electron and bound electrons was examined and illustrated by specific calculations for transitions that deexcite the 3p vacancy state of Zn. Taking exchange and relaxation into account is found to reduce, but not to eliminate, the discrepancies between theoretical rates and measurements.

Electron Correlation in the Ionization Continuum of Molecules: Photoionization of N2 in the Vicinity of the Hopfield Series of Autoionizing States.

PubMed

Klinker, Markus; Marante, Carlos; Argenti, Luca; González-Vázquez, Jesús; Martín, Fernando

2018-02-15

Direct measurement of autoionization lifetimes by using time-resolved experimental techniques is a promising approach when energy-resolved spectroscopic methods do not work. Attosecond time-resolved experiments have recently provided the first quantitative determination of autoionization lifetimes of the lowest members of the well-known Hopfield series of resonances in N 2 . In this work, we have used the recently developed XCHEM approach to study photoionization of the N 2 molecule in the vicinity of these resonances. The XCHEM approach allows us to describe electron correlation in the molecular electronic continuum at a level similar to that provided by multireference configuration interaction methods in bound state calculations, a necessary condition to accurately describe autoionization, shakeup, and interchannel couplings occurring in this range of photon energies. Our results show that electron correlation leading to interchannel mixing is the main factor that determines the magnitude and shape of the N 2 photoionization cross sections, as well as the lifetimes of the Hopfield resonances. At variance with recent speculations, nonadiabatic effects do not seem to play a significant role. These conclusions are supported by the very good agreement between the calculated cross sections and those determined in synchrotron radiation and attosecond experiments.

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

Kowalski, Adam F.; Mathioudakis, Mihalis; Hawley, Suzanne L.

We present a large data set of high-cadence dMe flare light curves obtained with custom continuum filters on the triple-beam, high-speed camera system ULTRACAM. The measurements provide constraints for models of the near-ultraviolet (NUV) and optical continuum spectral evolution on timescales of ≈1 s. We provide a robust interpretation of the flare emission in the ULTRACAM filters using simultaneously obtained low-resolution spectra during two moderate-sized flares in the dM4.5e star YZ CMi. By avoiding the spectral complexity within the broadband Johnson filters, the ULTRACAM filters are shown to characterize bona fide continuum emission in the NUV, blue, and red wavelength regimes. Themore » NUV/blue flux ratio in flares is equivalent to a Balmer jump ratio, and the blue/red flux ratio provides an estimate for the color temperature of the optical continuum emission. We present a new “color–color” relationship for these continuum flux ratios at the peaks of the flares. Using the RADYN and RH codes, we interpret the ULTRACAM filter emission using the dominant emission processes from a radiative-hydrodynamic flare model with a high nonthermal electron beam flux, which explains a hot, T ≈ 10{sup 4} K, color temperature at blue-to-red optical wavelengths and a small Balmer jump ratio as observed in moderate-sized and large flares alike. We also discuss the high time resolution, high signal-to-noise continuum color variations observed in YZ CMi during a giant flare, which increased the NUV flux from this star by over a factor of 100.« less

RXTE Observation of the Tycho Supernova Remnant

NASA Technical Reports Server (NTRS)

The, Lih-Sin

1998-01-01

SN1006 [4] and Cas A [1, 9] supernova remnants have been shown convincingly to have a hard X-ray power-law continuum. This continuum is thought to be the synchrotron radiation from accelerated electrons of approx. 100 TeV at the shock fronts. Our goal of AO2 RXTE observation is to detect the hard X-ray continuum and to determine the nature of the continuum from Tycho SNR. A detection of a power-law continuum from Tycho SNR can strongly argue for SNRs are the source of cosmic rays with the first order Fermi acceleration as the energizing process. We report the results of our AO2 RXTE 1 x 10(exp 5) sec observation of Tycho SNR. We detect two components of the X-ray spectrum from Tycho SNR both at better than 3 omega confidence. The best two component models are: bremsstrahlung (kT=2.67 +/- 0.13 keV) + bremsstrahlung (kT=7.07 +/- 2.21/1.72 keV) or bremsstrahlung (kT=2.36 +/- 0.21/0.57 keV) + power-law (gamma=2.58 +/- 0.12/0.09 ). This result is an improvement compaxed with the previous most sensitive X-ray measurements by Ginga which shows Tycho's observed X-ray continuum requires a two-component model to yield acceptable fits with the hard component parameters being highly uncertain. Our RXTE measurements constrain all parameter within 3o, ranges. However, we cannot yet distinguish between thermal and nonthermal models for the hard component. In the followings, we describe what we accomplished in the period covered by the grant proposal.

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

Zimmerman, Jonathan A.; Jones, Reese E.; Templeton, Jeremy Alan

Materials with characteristic structures at nanoscale sizes exhibit significantly different mechani-cal responses from those predicted by conventional, macroscopic continuum theory. For example,nanocrystalline metals display an inverse Hall-Petch effect whereby the strength of the materialdecreases with decreasing grain size. The origin of this effect is believed to be a change in defor-mation mechanisms from dislocation motion across grains and pileup at grain boundaries at mi-croscopic grain sizes to rotation of grains and deformation within grain boundary interface regionsfor nanostructured materials. These rotational defects are represented by the mathematical conceptof disclinations. The ability to capture these effects within continuum theory, thereby connectingnanoscalemore » materials phenomena and macroscale behavior, has eluded the research community.The goal of our project was to develop a consistent theory to model both the evolution ofdisclinations and their kinetics. Additionally, we sought to develop approaches to extract contin-uum mechanical information from nanoscale structure to verify any developed continuum theorythat includes dislocation and disclination behavior. These approaches yield engineering-scale ex-pressions to quantify elastic and inelastic deformation in all varieties of materials, even those thatpossess highly directional bonding within their molecular structures such as liquid crystals, cova-lent ceramics, polymers and biological materials. This level of accuracy is critical for engineeringdesign and thermo-mechanical analysis is performed in micro- and nanosystems. The researchproposed here innovates on how these nanoscale deformation mechanisms should be incorporatedinto a continuum mechanical formulation, and provides the foundation upon which to develop ameans for predicting the performance of advanced engineering materials.4 AcknowledgmentThe authors acknowledge helpful discussions with Farid F. Abraham, Youping Chen, Terry J.Delph, Remi Dingreville, James W. Foulk III, Robert J. Hardy, Richard Lehoucq, Alejandro Mota,Gregory J. Wagner, Edmund B. Webb III and Xiaowang Zhou. Support for this project was pro-vided by the Enabling Predictive Simulation Investment Area of Sandia's Laboratory DirectedResearch and Development (LDRD) program.5« less

Physics of interplanetary dust capture via impact into organic polymer foams

NASA Technical Reports Server (NTRS)

Anderson, William W.; Ahrens, Thomas J.

1994-01-01

The physics of hypervelocity impacts into foams is of interest because of the possible application to interplanetary dust particle (IDP) capture by spacecraft. We present a model for the phenomena occurring in such impacts into low-density organic polymer foams. Particles smaller than foam cells behave as if the foam is a series of solid slabs and are fragmented and, at higher velocities, thermally altered. Particles much larger than the foam cells behave as if the foam were a continuum, allowing the use of a continuum mechanics model to describe the effects of drag and ablation. Fragmentation is expected to be a major process, especially for aggregates of small grains. Calculations based on these arguments accurately predict experimental data and, for hypothetical IDPs, indicate that recovery of organic materials will be low for encounter velocities greater than 5 km/s. For an organic particle 100 micrometers in diameter, approx. 35% of the original mass would be collected in an impact at 5 km/s, dropping to approx. 10% at 10 km/s and approx. 0% at 15 km/s. For the same velocities the recovery ratios for troilite (FeS) are approx. 95%, 65%, and 50%, and for olivine (Mg2SiO4) they are approx. 98%, 80%, and 65%, demonstrating that inorganic materials are much more easily collected. The density of the collector material has only a second-order effect, changing the recovered mass by less than 10% of the original mass.

Enhanced photocurrent in engineered bacteriorhodopsin monolayer.

PubMed

Patil, Amol V; Premaruban, Thenhuan; Berthoumieu, Olivia; Watts, Anthony; Davis, Jason J

2012-01-12

The integration of the transmembrane protein bacteriorhodopsin (BR) with man-made electrode surfaces has attracted a great deal of interest for some two decades or more and holds significant promise from the perspective of derived photoresponse or energy capture interfaces. Here we demonstrate that a novel and strategically engineered cysteine site (M163C) can be used to intimately and effectively couple delipidated BR to supporting metallic electrode surfaces. By virtue of the combined effects of the greater surface molecular density afforded by delipidation, and the vicinity of the electrostatic changes associated with proton pumping to the transducing metallic continuum, the resulting films generate a considerably greater photocurrent density on wavelength-selective illumination than previously achievable with monolayers of BR. Given the uniquely photoresponsive, wavelength-selective, and photostable characteristics of this protein, the work has implications for utilization in solar energy capture and photodetector devices.

Scanning electron microscopy of Ancylostoma spp. dog infective larvae captured and destroyed by the nematophagous fungus Duddingtonia flagrans.

PubMed

Maciel, A S; Araújo, J V; Campos, A K; Benjamin, L A; Freitas, L G

2009-06-01

The interaction between the nematode-trapping fungus Duddingtonia flagrans (isolate CG768) against Ancylostoma spp. dog infective larvae (L(3)) was evaluated by means of scanning electron microscopy. Adhesive network trap formation was observed 6h after the beginning of the interaction, and the capture of Ancylostoma spp. L(3) was observed 8h after the inoculation these larvae on the cellulose membranes colonized by the fungus. Scanning electron micrographs were taken at 0, 12, 24, 36 and 48 h, where 0 is the time when Ancylostoma spp. L(3) was first captured by the fungus. Details of the capture structure formed by the fungus were described. Nematophagous Fungus Helper Bacteria (NHB) were found at interactions points between the D. flagrans and Ancylostoma spp. L(3). The cuticle penetration by the differentiated fungal hyphae with the exit of nematode internal contents was observed 36 h after the capture. Ancylostoma spp. L(3) were completely destroyed after 48 h of interaction with the fungus. The scanning electron microscopy technique was efficient on the study of this interaction, showing that the nematode-trapping fungus D. flagrans (isolate CG768) is a potential exterminator of Ancylostoma spp. L(3).

Plasma effect on fast-electron-impact-ionization from 2p state of hydrogen-like ions

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

Qi, Y. Y.; Ning, L. N.; Wang, J. G.

2013-12-15

Plasma effects on the high-energy electron-impact ionization process from 2p orbital of Hydrogen-like ions embedded in weakly coupled plasmas are investigated in the first Born approximation. The plasma screening of the Coulomb interaction between charged particles is represented by the Debye Hückel model. The screening of Coulomb interactions decreases the ionization energies and varies the wave functions for not only the bound orbital but also the continuum; the number of the summation for the angular-momentum states in the generalized oscillator strength densities is reduced with the plasma screening stronger when the ratio of ε/I{sub 2p} (I{sub 2p} is the ionizationmore » energy of 2p state and ε is the energy of the continuum electron) is kept, and then the contribution from the lower-angular-momentum states dominates the generalized oscillator strength densities, so the threshold phenomenon in the generalized oscillator strength densities and the double differential cross sections are remarkable: The accessional minima, the outstanding enhancement, and the resonance peaks emerge a certain energy region, whose energy position and width are related to the vicinity between δ and the critical value δ{sub nl}{sup c}, corresponding to the special plasma condition when the bound state |nl just enters the continuum; the multiple virtual-state enhancement and the multiple shape resonances in a certain energy domain also appear in the single differential cross section whenever the plasma screening parameter passes through a critical value δ{sub nl}{sup c}, which is similar to the photo-ionization process but different from it, where the dipole transition only happens, but multi-pole transition will occur in the electron-impact ionization process, so its multiple virtual-state enhancements and the multiple shape resonances appear more frequently than the photo-ionization process.« less

Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface

NASA Astrophysics Data System (ADS)

Coons, Marc P.; Herbert, John M.

2018-06-01

Widely used continuum solvation models for electronic structure calculations, including popular polarizable continuum models (PCMs), usually assume that the continuum environment is isotropic and characterized by a scalar dielectric constant, ɛ. This assumption is invalid at a liquid/vapor interface or any other anisotropic solvation environment. To address such scenarios, we introduce a more general formalism based on solution of Poisson's equation for a spatially varying dielectric function, ɛ(r). Inspired by nonequilibrium versions of PCMs, we develop a similar formalism within the context of Poisson's equation that includes the out-of-equilibrium dielectric response that accompanies a sudden change in the electron density of the solute, such as that which occurs in a vertical ionization process. A multigrid solver for Poisson's equation is developed to accommodate the large spatial grids necessary to discretize the three-dimensional electron density. We apply this methodology to compute vertical ionization energies (VIEs) of various solutes at the air/water interface and compare them to VIEs computed in bulk water, finding only very small differences between the two environments. VIEs computed using approximately two solvation shells of explicit water molecules are in excellent agreement with experiment for F-(aq), Cl-(aq), neat liquid water, and the hydrated electron, although errors for Li+(aq) and Na+(aq) are somewhat larger. Nonequilibrium corrections modify VIEs by up to 1.2 eV, relative to models based only on the static dielectric constant, and are therefore essential to obtain agreement with experiment. Given that the experiments (liquid microjet photoelectron spectroscopy) may be more sensitive to solutes situated at the air/water interface as compared to those in bulk water, our calculations provide some confidence that these experiments can indeed be interpreted as measurements of VIEs in bulk water.

Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface.

PubMed

Coons, Marc P; Herbert, John M

2018-06-14

Widely used continuum solvation models for electronic structure calculations, including popular polarizable continuum models (PCMs), usually assume that the continuum environment is isotropic and characterized by a scalar dielectric constant, ε. This assumption is invalid at a liquid/vapor interface or any other anisotropic solvation environment. To address such scenarios, we introduce a more general formalism based on solution of Poisson's equation for a spatially varying dielectric function, ε(r). Inspired by nonequilibrium versions of PCMs, we develop a similar formalism within the context of Poisson's equation that includes the out-of-equilibrium dielectric response that accompanies a sudden change in the electron density of the solute, such as that which occurs in a vertical ionization process. A multigrid solver for Poisson's equation is developed to accommodate the large spatial grids necessary to discretize the three-dimensional electron density. We apply this methodology to compute vertical ionization energies (VIEs) of various solutes at the air/water interface and compare them to VIEs computed in bulk water, finding only very small differences between the two environments. VIEs computed using approximately two solvation shells of explicit water molecules are in excellent agreement with experiment for F - (aq), Cl - (aq), neat liquid water, and the hydrated electron, although errors for Li + (aq) and Na + (aq) are somewhat larger. Nonequilibrium corrections modify VIEs by up to 1.2 eV, relative to models based only on the static dielectric constant, and are therefore essential to obtain agreement with experiment. Given that the experiments (liquid microjet photoelectron spectroscopy) may be more sensitive to solutes situated at the air/water interface as compared to those in bulk water, our calculations provide some confidence that these experiments can indeed be interpreted as measurements of VIEs in bulk water.

Frontiers of Theoretical Research on Shape Memory Alloys: A General Overview

NASA Astrophysics Data System (ADS)

Chowdhury, Piyas

2018-03-01

In this concise review, general aspects of modeling shape memory alloys (SMAs) are recounted. Different approaches are discussed under four general categories, namely, (a) macro-phenomenological, (b) micromechanical, (c) molecular dynamics, and (d) first principles models. Macro-phenomenological theories, stemming from empirical formulations depicting continuum elastic, plastic, and phase transformation, are primarily of engineering interest, whereby the performance of SMA-made components is investigated. Micromechanical endeavors are generally geared towards understanding microstructural phenomena within continuum mechanics such as the accommodation of straining due to phase change as well as role of precipitates. By contrast, molecular dynamics, being a more recently emerging computational technique, concerns attributes of discrete lattice structures, and thus captures SMA deformation mechanism by means of empirically reconstructing interatomic bonding forces. Finally, ab initio theories utilize quantum mechanical framework to peek into atomistic foundation of deformation, and can pave the way for studying the role of solid-sate effects. With specific examples, this paper provides concise descriptions of each category along with their relative merits and emphases.

A trans-phase granular continuum relation and its use in simulation

NASA Astrophysics Data System (ADS)

Kamrin, Ken; Dunatunga, Sachith; Askari, Hesam

The ability to model a large granular system as a continuum would offer tremendous benefits in computation time compared to discrete particle methods. However, two infamous problems arise in the pursuit of this vision: (i) the constitutive relation for granular materials is still unclear and hotly debated, and (ii) a model and corresponding numerical method must wear ``many hats'' as, in general circumstances, it must be able to capture and accurately represent the material as it crosses through its collisional, dense-flowing, and solid-like states. Here we present a minimal trans-phase model, merging an elastic response beneath a fictional yield criterion, a mu(I) rheology for liquid-like flow above the static yield criterion, and a disconnection rule to model separation of the grains into a low-temperature gas. We simulate our model with a meshless method (in high strain/mixing cases) and the finite-element method. It is able to match experimental data in many geometries, including collapsing columns, impact on granular beds, draining silos, and granular drag problems.

DSSPcont: continuous secondary structure assignments for proteins

PubMed Central

Carter, Phil; Andersen, Claus A. F.; Rost, Burkhard

2003-01-01

The DSSP program automatically assigns the secondary structure for each residue from the three-dimensional co-ordinates of a protein structure to one of eight states. However, discrete assignments are incomplete in that they cannot capture the continuum of thermal fluctuations. Therefore, DSSPcont (http://cubic.bioc.columbia.edu/services/DSSPcont) introduces a continuous assignment of secondary structure that replaces ‘static’ by ‘dynamic’ states. Technically, the continuum results from calculating weighted averages over 10 discrete DSSP assignments with different hydrogen bond thresholds. A DSSPcont assignment for a particular residue is a percentage likelihood of eight secondary structure states, derived from a weighted average of the ten DSSP assignments. The continuous assignments have two important features: (i) they reflect the structural variations due to thermal fluctuations as detected by NMR spectroscopy; and (ii) they reproduce the structural variation between many NMR models from one single model. Therefore, functionally important variation can be extracted from a single X-ray structure using the continuous assignment procedure. PMID:12824310

An algorithm for continuum modeling of rocks with multiple embedded nonlinearly-compliant joints [Continuum modeling of elasto-plastic media with multiple embedded nonlinearly-compliant joints

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

Hurley, R. C.; Vorobiev, O. Y.; Ezzedine, S. M.

Here, we present a numerical method for modeling the mechanical effects of nonlinearly-compliant joints in elasto-plastic media. The method uses a series of strain-rate and stress update algorithms to determine joint closure, slip, and solid stress within computational cells containing multiple “embedded” joints. This work facilitates efficient modeling of nonlinear wave propagation in large spatial domains containing a large number of joints that affect bulk mechanical properties. We implement the method within the massively parallel Lagrangian code GEODYN-L and provide verification and examples. We highlight the ability of our algorithms to capture joint interactions and multiple weakness planes within individualmore » computational cells, as well as its computational efficiency. We also discuss the motivation for developing the proposed technique: to simulate large-scale wave propagation during the Source Physics Experiments (SPE), a series of underground explosions conducted at the Nevada National Security Site (NNSS).« less

An algorithm for continuum modeling of rocks with multiple embedded nonlinearly-compliant joints [Continuum modeling of elasto-plastic media with multiple embedded nonlinearly-compliant joints

DOE PAGES

Hurley, R. C.; Vorobiev, O. Y.; Ezzedine, S. M.

2017-04-06

Here, we present a numerical method for modeling the mechanical effects of nonlinearly-compliant joints in elasto-plastic media. The method uses a series of strain-rate and stress update algorithms to determine joint closure, slip, and solid stress within computational cells containing multiple “embedded” joints. This work facilitates efficient modeling of nonlinear wave propagation in large spatial domains containing a large number of joints that affect bulk mechanical properties. We implement the method within the massively parallel Lagrangian code GEODYN-L and provide verification and examples. We highlight the ability of our algorithms to capture joint interactions and multiple weakness planes within individualmore » computational cells, as well as its computational efficiency. We also discuss the motivation for developing the proposed technique: to simulate large-scale wave propagation during the Source Physics Experiments (SPE), a series of underground explosions conducted at the Nevada National Security Site (NNSS).« less

A continuum theory for two-phase flows of particulate solids: application to Poiseuille flows

NASA Astrophysics Data System (ADS)

Monsorno, Davide; Varsakelis, Christos; Papalexandris, Miltiadis V.

2015-11-01

In the first part of this talk, we present a novel two-phase continuum model for incompressible fluid-saturated granular flows. The model accounts for both compaction and shear-induced dilatancy and accommodates correlations for the granular rheology in a thermodynamically consistent way. In the second part of this talk, we exercise this two-phase model in the numerical simulation of a fully-developed Poiseuille flow of a dense suspension. The numerical predictions are shown to compare favorably against experimental measurements and confirm that the model can capture the important characteristics of the flow field, such as segregation and formation of plug zones. Finally, results from parametric studies with respect to the initial concentration, the magnitude of the external forcing and the width of the channel are presented and the role of these physical parameters is quantified. Financial Support has been provided by SEDITRANS, an Initial Training Network of the European Commission's 7th Framework Programme

2D Implosion Simulations with a Kinetic Particle Code

NASA Astrophysics Data System (ADS)

Sagert, Irina; Even, Wesley; Strother, Terrance

2017-10-01

Many problems in laboratory and plasma physics are subject to flows that move between the continuum and the kinetic regime. We discuss two-dimensional (2D) implosion simulations that were performed using a Monte Carlo kinetic particle code. The application of kinetic transport theory is motivated, in part, by the occurrence of non-equilibrium effects in inertial confinement fusion (ICF) capsule implosions, which cannot be fully captured by hydrodynamics simulations. Kinetic methods, on the other hand, are able to describe both, continuum and rarefied flows. We perform simple 2D disk implosion simulations using one particle species and compare the results to simulations with the hydrodynamics code RAGE. The impact of the particle mean-free-path on the implosion is also explored. In a second study, we focus on the formation of fluid instabilities from induced perturbations. I.S. acknowledges support through the Director's fellowship from Los Alamos National Laboratory. This research used resources provided by the LANL Institutional Computing Program.

Methods of analysis by the U.S. Geological Survey National Water Quality Laboratory; determination of chlorinated pesticides in aquatic tissue by capillary-column gas chromatography with electron-capture detection

USGS Publications Warehouse

Leiker, Thomas J.; Madsen, J.E.; Deacon, J.R.; Foreman, W.T.

1995-01-01

A method for the determination of chlorinated organic compounds in aquatic tissue by dual capillary-column gas chromatography with electron-capture detection is described. Whole-body-fish or corbicula tissue is homogenized, Soxhlet extracted, lipid removed by gel permeation chromatography, and fractionated using alumina/silica adsorption chromatography. The extracts are analyzed by dissimilar capillary-column gas chromatography with electron-capture detection. The method reporting limits are 5 micrograms per kilogram (μg/kg) for chlorinated compounds, 50 μg/kg for polychlorinated biphenyls, and 200 μg/kg for toxaphene.

Digital Libraries and the Continuum of Scholarly Communication.

ERIC Educational Resources Information Center

Borgman, Christine L.

2000-01-01

Explores the relationship between scholarly communication, an established research area receiving renewed interest, and digital libraries, a relatively new area of research. Stakeholders agree that the relationship structure inherent in scholarship has become unbalanced with the advent of electronic publishing, digital libraries, computer…

Continuum Vlasov Simulation in Four Phase-space Dimensions

NASA Astrophysics Data System (ADS)

Cohen, B. I.; Banks, J. W.; Berger, R. L.; Hittinger, J. A.; Brunner, S.

2010-11-01

In the VALHALLA project, we are developing scalable algorithms for the continuum solution of the Vlasov-Maxwell equations in two spatial and two velocity dimensions. We use fourth-order temporal and spatial discretizations of the conservative form of the equations and a finite-volume representation to enable adaptive mesh refinement and nonlinear oscillation control [1]. The code has been implemented with and without adaptive mesh refinement, and with electromagnetic and electrostatic field solvers. A goal is to study the efficacy of continuum Vlasov simulations in four phase-space dimensions for laser-plasma interactions. We have verified the code in examples such as the two-stream instability, the weak beam-plasma instability, Landau damping, electron plasma waves with electron trapping and nonlinear frequency shifts [2]^ extended from 1D to 2D propagation, and light wave propagation.^ We will report progress on code development, computational methods, and physics applications. This work was performed under the auspices of the U.S. DOE by LLNL under contract no. DE-AC52-07NA27344. This work was funded by the Lab. Dir. Res. and Dev. Prog. at LLNL under project tracking code 08-ERD-031. [1] J.W. Banks and J.A.F. Hittinger, to appear in IEEE Trans. Plas. Sci. (Sept., 2010). [2] G.J. Morales and T.M. O'Neil, Phys. Rev. Lett. 28,417 (1972); R. L. Dewar, Phys. Fluids 15,712 (1972).

Improved continuum lowering calculations in screened hydrogenic model with l-splitting for high energy density systems

NASA Astrophysics Data System (ADS)

Ali, Amjad; Shabbir Naz, G.; Saleem Shahzad, M.; Kouser, R.; Aman-ur-Rehman; Nasim, M. H.

2018-03-01

The energy states of the bound electrons in high energy density systems (HEDS) are significantly affected due to the electric field of the neighboring ions. Due to this effect bound electrons require less energy to get themselves free and move into the continuum. This phenomenon of reduction in potential is termed as ionization potential depression (IPD) or the continuum lowering (CL). The foremost parameter to depict this change is the average charge state, therefore accurate modeling for CL is imperative in modeling atomic data for computation of radiative and thermodynamic properties of HEDS. In this paper, we present an improved model of CL in the screened hydrogenic model with l-splitting (SHML) proposed by G. Faussurier and C. Blancard, P. Renaudin [High Energy Density Physics 4 (2008) 114] and its effect on average charge state. We propose the level charge dependent calculation of CL potential energy and inclusion of exchange and correlation energy in SHML. By doing this, we made our model more relevant to HEDS and free from CL empirical parameter to the plasma environment. We have implemented both original and modified model of SHML in our code named OPASH and benchmark our results with experiments and other state-of-the-art simulation codes. We compared our results of average charge state for Carbon, Beryllium, Aluminum, Iron and Germanium against published literature and found a very reasonable agreement between them.

Alkali metal mediated C-C bond coupling reaction

NASA Astrophysics Data System (ADS)

Tachikawa, Hiroto

2015-02-01

Metal catalyzed carbon-carbon (C-C) bond formation is one of the important reactions in pharmacy and in organic chemistry. In the present study, the electron and hole capture dynamics of a lithium-benzene sandwich complex, expressed by Li(Bz)2, have been investigated by means of direct ab-initio molecular dynamics method. Following the electron capture of Li(Bz)2, the structure of [Li(Bz)2]- was drastically changed: Bz-Bz parallel form was rapidly fluctuated as a function of time, and a new C-C single bond was formed in the C1-C1' position of Bz-Bz interaction system. In the hole capture, the intermolecular vibration between Bz-Bz rings was only enhanced. The mechanism of C-C bond formation in the electron capture was discussed on the basis of theoretical results.

Resonant electron capture by aspartame and aspartic acid molecules.

PubMed

Muftakhov, M V; Shchukin, P V

2016-12-30

The processes for dissociative electron capture are the key mechanisms for decomposition of biomolecules, proteins in particular, under interaction with low-energy electrons. Molecules of aspartic acid and aspartame, i.e. modified dipeptides, were studied herein to define the impact of the side functional groups on peptide chain decomposition in resonant electron-molecular reactions. The processes of formation and decomposition of negative ions of both aspartame and aspartic acid were studied by mass spectrometry of negative ions under resonant electron capture. The obtained mass spectra were interpreted under thermochemical analysis by quantum chemical calculations. Main channels of negative molecular ions fragmentation were found and characteristic fragment ions were identified. The СООН fragment of the side chain in aspartic acid is shown to play a key role like the carboxyl group in amino acids and aliphatic oligopeptides. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Electron capture strength for Ni60,62 and Ni58,60,62,64(p, n)Cu58,60,62,64 reactions at 134.3 MeV

NASA Astrophysics Data System (ADS)

Anantaraman, N.; Austin, Sam M.; Brown, B. A.; Crawley, G. M.; Galonsky, A.; Zegers, R. G. T.; Anderson, B. D.; Baldwin, A. R.; Flanders, B. S.; Madey, R.; Watson, J. W.; Foster, C. C.

2008-12-01

Background: The strength of electron capture for medium mass nuclei has a significant effect on the evolution of supernovae. There is insufficient knowledge of these strengths and very little data for important radioactive nuclei. Purpose: Determine whether it is feasible to obtain EC strength from studies of To+1 excitations in (p, n) reactions, and whether this might yield information for radioactive nuclei. Methods: Cross sections for the Ni58,60,62,64(p, n)Cu58,60,62,64 reactions were measured over the angular range of 0.3∘ to 11.6∘ at 134.3 MeV using the IUCF neutron time-of-flight facility. Results: The To+1 excitations in Ni60,62 were identified by comparison with inelastic proton scattering spectra, their B(GT) were extracted, and the corresponding electron capture rates in supernovae were calculated. Data from the TRIUMF (n, p) experiments at 198 MeV were reanalyzed; the electron capture rates for the reanalyzed data are in moderately good agreement with the higher resolution (p, n) results, but differ in detail. The possibility of future measurements with radioactive nuclei was considered. Conclusions: It may be possible to obtain low-lying electron capture strength for radioactive nuclei by studying (p, n) reactions in inverse kinematics.

Full-potential multiple scattering theory with space-filling cells for bound and continuum states.

PubMed

Hatada, Keisuke; Hayakawa, Kuniko; Benfatto, Maurizio; Natoli, Calogero R

2010-05-12

We present a rigorous derivation of a real-space full-potential multiple scattering theory (FP-MST) that is free from the drawbacks that up to now have impaired its development (in particular the need to expand cell shape functions in spherical harmonics and rectangular matrices), valid both for continuum and bound states, under conditions for space partitioning that are not excessively restrictive and easily implemented. In this connection we give a new scheme to generate local basis functions for the truncated potential cells that is simple, fast, efficient, valid for any shape of the cell and reduces to the minimum the number of spherical harmonics in the expansion of the scattering wavefunction. The method also avoids the need for saturating 'internal sums' due to the re-expansion of the spherical Hankel functions around another point in space (usually another cell center). Thus this approach provides a straightforward extension of MST in the muffin-tin (MT) approximation, with only one truncation parameter given by the classical relation l(max) = kR(b), where k is the electron wavevector (either in the excited or ground state of the system under consideration) and R(b) is the radius of the bounding sphere of the scattering cell. Moreover, the scattering path operator of the theory can be found in terms of an absolutely convergent procedure in the l(max) --> ∞ limit. Consequently, this feature provides a firm ground for the use of FP-MST as a viable method for electronic structure calculations and makes possible the computation of x-ray spectroscopies, notably photo-electron diffraction, absorption and anomalous scattering among others, with the ease and versatility of the corresponding MT theory. Some numerical applications of the theory are presented, both for continuum and bound states.

Extraction of highly charged ions from the Berlin Electron Beam Ion Trap for interactions with a gas target

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

Allen, F.I.; Biedermann, C.; Radtke, R.

2006-03-15

Highly charged ions are extracted from the Berlin Electron Beam Ion Trap for investigations of charge exchange with a gas target. The classical over-the-barrier model for slow highly charged ions describes this process, whereby one or more electrons are captured from the target into Rydberg states of the ion. The excited state relaxes via a radiative cascade of the electron to ground energy. The cascade spectra are characteristic of the capture state. We investigate x-ray photons emitted as a result of interactions between Ar{sup 17+} ions at energies {<=}5q keV with Ar atoms. Of particular interest is the velocity dependencemore » of the angular momentum capture state l{sub c}.« less

Dynamic endocrine responses to stress: evidence for energetic constraints and status dependence in breeding male green turtles.

PubMed

Jessop, Tim S; Knapp, Rosemary; Whittier, Joan M; Limpus, Col J

2002-03-01

During reproduction, male vertebrates may exhibit a continuum of interactions between sex and adrenal steroids during stressful events, the outcome of which may be important in either reducing or promoting male reproductive success. We studied adult male green turtles (Chelonia mydas) to examine if they altered plasma corticosterone (CORT) and androgen levels in response to a standardized capture/restraint stressor as potential mechanisms to maintain reproductive activity during stressful events. At the population level, we found that migrant breeding males had a significantly smaller CORT response to the capture/restraint stressor compared to nonbreeding males and that this decreased response coincided with the generally poorer body condition of migrant breeders. In contrast, plasma androgen levels decreased significantly in response to the capture/restraint stressor in migrant breeding males, but not in nonbreeding and pre-migrant breeding males. For individual migrant breeding males, the magnitude of their CORT and androgen responses to the capture/restraint stressor was highly correlated with their body condition and body length, respectively. Our results demonstrate that male green turtles exhibit complex interactions in their endocrine responses to a capture/restraint stressor and that variation in these interactions is associated with differences in males' reproductive, energetic, and physical state. We hypothesize that interplay between physical status and plasma hormone responses to stressors could have important consequences for male green turtle reproduction.

Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture

PubMed Central

Tan, Xin; Kou, Liangzhi; Tahini, Hassan A.; Smith, Sean C.

2015-01-01

Good electrical conductivity and high electron mobility of the sorbent materials are prerequisite for electrocatalytically switchable CO2 capture. However, no conductive and easily synthetic sorbent materials are available until now. Here, we examined the possibility of conductive graphitic carbon nitride (g-C4N3) nanosheets as sorbent materials for electrocatalytically switchable CO2 capture. Using first-principle calculations, we found that the adsorption energy of CO2 molecules on g-C4N3 nanosheets can be dramatically enhanced by injecting extra electrons into the adsorbent. At saturation CO2 capture coverage, the negatively charged g-C4N3 nanosheets achieve CO2 capture capacities up to 73.9 × 1013 cm−2 or 42.3 wt%. In contrast to other CO2 capture approaches, the process of CO2 capture/release occurs spontaneously without any energy barriers once extra electrons are introduced or removed, and these processes can be simply controlled and reversed by switching on/off the charging voltage. In addition, these negatively charged g-C4N3 nanosheets are highly selective for separating CO2 from mixtures with CH4, H2 and/or N2. These predictions may prove to be instrumental in searching for a new class of experimentally feasible high-capacity CO2 capture materials with ideal thermodynamics and reversibility. PMID:26621618

Identity of Particles and Continuum Hypothesis

NASA Astrophysics Data System (ADS)

Berezin, Alexander A.

2001-04-01

Why all electrons are the same? Unlike other objects, particles and atoms (same isotopes) are forbidden to have individuality or personal history (or reveal their hidden variables, even if they do have them). Or at least, what we commonly call physics so far was unable to disprove particle's sameness (Berezin and Nakhmanson, Physics Essays, 1990). Consider two opposing hypotheses: (A) particles are indeed absolutely same, or (B) they do have individuality, but it is beyond our capacity to demonstrate. This dilemma sounds akin to undecidability of Continuum Hypothesis of existence (or not) of intermediate cardinalities between integers and reals (P.Cohen). Both yes and no of it are true. Thus, (alleged) sameness of electrons and atoms may be a physical translation (embodiment) of this fundamental Goedelian undecidability. Experiments unlikely to help: even if we find that all electrons are same within 30 decimal digits, could their masses (or charges) still differ in100-th digit? Within (B) personalized informationally rich (infinitely rich?) digital tails (starting at, say, 100-th decimal) may carry individual record of each particle history. Within (A) parameters (m, q) are indeed exactly same in all digits and their sameness is based on some inherent (meta)physical principle akin to Platonism or Eddington-type numerology.

Verification of continuum drift kinetic equation solvers in NIMROD

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

Held, E. D.; Ji, J.-Y.; Kruger, S. E.

Verification of continuum solutions to the electron and ion drift kinetic equations (DKEs) in NIMROD [C. R. Sovinec et al., J. Comp. Phys. 195, 355 (2004)] is demonstrated through comparison with several neoclassical transport codes, most notably NEO [E. A. Belli and J. Candy, Plasma Phys. Controlled Fusion 54, 015015 (2012)]. The DKE solutions use NIMROD's spatial representation, 2D finite-elements in the poloidal plane and a 1D Fourier expansion in toroidal angle. For 2D velocity space, a novel 1D expansion in finite elements is applied for the pitch angle dependence and a collocation grid is used for the normalized speedmore » coordinate. The full, linearized Coulomb collision operator is kept and shown to be important for obtaining quantitative results. Bootstrap currents, parallel ion flows, and radial particle and heat fluxes show quantitative agreement between NIMROD and NEO for a variety of tokamak equilibria. In addition, velocity space distribution function contours for ions and electrons show nearly identical detailed structure and agree quantitatively. A Θ-centered, implicit time discretization and a block-preconditioned, iterative linear algebra solver provide efficient electron and ion DKE solutions that ultimately will be used to obtain closures for NIMROD's evolving fluid model.« less

Spin flux and magnetic solitons in an interacting two-dimensional electron gas: Topology of two-valued wave functions

NASA Astrophysics Data System (ADS)

John, Sajeev; Golubentsev, Andrey

1995-01-01

It is suggested that an interacting many-electron system in a two-dimensional lattice may condense into a topological magnetic state distinct from any discussed previously. This condensate exhibits local spin-1/2 magnetic moments on the lattice sites but is composed of a Slater determinant of single-electron wave functions which exist in an orthogonal sector of the electronic Hilbert space from the sector describing traditional spin-density-wave or spiral magnetic states. These one-electron spinor wave functions have the distinguishing property that they are antiperiodic along a closed path encircling any elementary plaquette of the lattice. This corresponds to a 2π rotation of the internal coordinate frame of the electron as it encircles the plaquette. The possibility of spinor wave functions with spatial antiperiodicity is a direct consequence of the two-valuedness of the internal electronic wave function defined on the space of Euler angles describing its spin. This internal space is the topologically, doubly-connected, group manifold of SO(3). Formally, these antiperiodic wave functions may be described by passing a flux which couples to spin (rather than charge) through each of the elementary plaquettes of the lattice. When applied to the two-dimensional Hubbard model with one electron per site, this new topological magnetic state exhibits a relativistic spectrum for charged, quasiparticle excitations with a suppressed one-electron density of states at the Fermi level. For a topological antiferromagnet on a square lattice, with the standard Hartree-Fock, spin-density-wave decoupling of the on-site Hubbard interaction, there is an exact mapping of the low-energy one-electron excitation spectrum to a relativistic Dirac continuum field theory. In this field theory, the Dirac mass gap is precisely the Mott-Hubbard charge gap and the continuum field variable is an eight-component Dirac spinor describing the components of physical electron-spin amplitude on each of the four sites of the elementary plaquette in the original Hubbard model. Within this continuum model we derive explicitly the existence of hedgehog Skyrmion textures as local minima of the classical magnetic energy. These magnetic solitons carry a topological winding number μ associated with the vortex rotation of the background magnetic moment field by a phase angle 2πμ along a path encircling the soliton. Such solitons also carry a spin flux of μπ through the plaquette on which they are centered. The μ=1 hedgehog Skyrmion describes a local transition from the topological (antiperiodic) sector of the one-electron Hilbert space to the nontopological sector. We derive from first principles the existence of deep level localized electronic states within the Mott-Hubbard charge gap for the μ=1 and 2 solitons. The spectrum of localized states is symmetric about E=0 and each subgap electronic level can be occupied by a pair of electrons in which one electron resides primarily on one sublattice and the second electron on the other sublattice. It is suggested that flux-carrying solitons and the subgap electronic structure which they induce are important in understanding the physical behavior of doped Mott insulators.

ELECTRON-CAPTURE AND β-DECAY RATES FOR sd-SHELL NUCLEI IN STELLAR ENVIRONMENTS RELEVANT TO HIGH-DENSITY O–NE–MG CORES

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

Suzuki, Toshio; Toki, Hiroshi; Nomoto, Ken’ichi, E-mail: suzuki@phys.chs.nihon-u.ac.jp

Electron-capture and β-decay rates for nuclear pairs in the sd-shell are evaluated at high densities and high temperatures relevant to the final evolution of electron-degenerate O–Ne–Mg cores of stars with initial masses of 8–10 M{sub ⊙}. Electron capture induces a rapid contraction of the electron-degenerate O–Ne–Mg core. The outcome of rapid contraction depends on the evolutionary changes in the central density and temperature, which are determined by the competing processes of contraction, cooling, and heating. The fate of the stars is determined by these competitions, whether they end up with electron-capture supernovae or Fe core-collapse supernovae. Since the competing processes aremore » induced by electron capture and β-decay, the accurate weak rates are crucially important. The rates are obtained for pairs with A = 20, 23, 24, 25, and 27 by shell-model calculations in the sd-shell with the USDB Hamiltonian. Effects of Coulomb corrections on the rates are evaluated. The rates for pairs with A = 23 and 25 are important for nuclear Urca processes that determine the cooling rate of the O–Ne–Mg core, while those for pairs with A = 20 and 24 are important for the core contraction and heat generation rates in the core. We provide these nuclear rates at stellar environments in tables with fine enough meshes at various densities and temperatures for studies of astrophysical processes sensitive to the rates. In particular, the accurate rate tables are crucially important for the final fates of not only O–Ne–Mg cores but also a wider range of stars, such as C–O cores of lower-mass stars.« less

Dynamics of basaltic glass dissolution - Capturing microscopic effects in continuum scale models

NASA Astrophysics Data System (ADS)

Aradóttir, E. S. P.; Sigfússon, B.; Sonnenthal, E. L.; Björnsson, G.; Jónsson, H.

2013-11-01

The method of 'multiple interacting continua' (MINC) was applied to include microscopic rate-limiting processes in continuum scale reactive transport models of basaltic glass dissolution. The MINC method involves dividing the system up to ambient fluid and grains, using a specific surface area to describe the interface between the two. The various grains and regions within grains can then be described by dividing them into continua separated by dividing surfaces. Millions of grains can thus be considered within the method without the need to explicity discretizing them. Four continua were used for describing a dissolving basaltic glass grain; the first one describes the ambient fluid around the grain, while the second, third and fourth continuum refer to a diffusive leached layer, the dissolving part of the grain and the inert part of the grain, respectively. The model was validated using the TOUGHREACT simulator and data from column flow through experiments of basaltic glass dissolution at low, neutral and high pH values. Successful reactive transport simulations of the experiments and overall adequate agreement between measured and simulated values provides validation that the MINC approach can be applied for incorporating microscopic effects in continuum scale basaltic glass dissolution models. Equivalent models can be used when simulating dissolution and alteration of other minerals. The study provides an example of how numerical modeling and experimental work can be combined to enhance understanding of mechanisms associated with basaltic glass dissolution. Column outlet concentrations indicated basaltic glass to dissolve stoichiometrically at pH 3. Predictive simulations with the developed MINC model indicated significant precipitation of secondary minerals within the column at neutral and high pH, explaining observed non-stoichiometric outlet concentrations at these pH levels. Clay, zeolite and hydroxide precipitation was predicted to be most abundant within the column.

From the Nano- to the Macroscale - Bridging Scales for the Moving Contact Line Problem

NASA Astrophysics Data System (ADS)

Nold, Andreas; Sibley, David; Goddard, Benjamin; Kalliadasis, Serafim; Complex Multiscale Systems Team

2016-11-01

The moving contact line problem remains an unsolved fundamental problem in fluid mechanics. At the heart of the problem is its multiscale nature: a nanoscale region close to the solid boundary where the continuum hypothesis breaks down, must be resolved before effective macroscale parameters such as contact line friction and slip can be obtained. To capture nanoscale properties very close to the contact line and to establish a link to the macroscale behaviour, we employ classical density-functional theory (DFT), in combination with extended Navier-Stokes-like equations. Using simple models for viscosity and slip at the wall, we compare our computations with the Molecular Kinetic Theory, by extracting the contact line friction, depending on the imposed temperature of the fluid. A key fluid property captured by DFT is the fluid layering at the wall-fluid interface, which has a large effect on the shearing properties of a fluid. To capture this crucial property, we propose an anisotropic model for the viscosity, which also allows us to scrutinize the effect of fluid layering on contact line friction.

Many-body exciton states in self-assembled quantum dots coupled to a Fermi sea

NASA Astrophysics Data System (ADS)

Koenraad, P. M.; Kleemans, N. A. J. M.; van Bree, J.; Govorov, A. O.; Hamhuis, G. J.; Notzel, R.; Silov, A. Yu.

2010-03-01

Using voltage dependent photoluminescence spectroscopy we have studied the coupling between QD states and the continuum of states of a Fermi sea of electrons in the close proximity of a self-assembled InAs quantum dot embedded in GaAs. This coupling gives rise to new optical transitions, manifesting the formation of many-body exciton states. The lines in the photoluminescence spectra can be well explained within the Anderson and Mahan exciton models. The presence of Mahan excitons originates from the Coulomb interaction between electrons in the Fermi sea and the hole(s) in the QD whereas a the second type of many-body exciton is due to a hybridized exciton originating from the tunnel interaction between the continuum of states in the Fermi sea and the localized state in the QD. Our study demonstrates the possibility to investigate a variety of many-body states in QDs coupled to a Fermi sea and opens the way to investigate optically the Kondo effect and related spin phenomena in these systems.

A Particle X-ray Temporal Diagnostic (PXTD) for studies of kinetic, multi-ion effects, and ion-electron equilibration rates in Inertial Confinement Fusion plasmas at OMEGA (invited)

NASA Astrophysics Data System (ADS)

Sio, H.; Frenje, J. A.; Katz, J.; Stoeckl, C.; Weiner, D.; Bedzyk, M.; Glebov, V.; Sorce, C.; Gatu Johnson, M.; Rinderknecht, H. G.; Zylstra, A. B.; Sangster, T. C.; Regan, S. P.; Kwan, T.; Le, A.; Simakov, A. N.; Taitano, W. T.; Chacòn, L.; Keenan, B.; Shah, R.; Sutcliffe, G.; Petrasso, R. D.

2016-11-01

A Particle X-ray Temporal Diagnostic (PXTD) has been implemented on OMEGA for simultaneous time-resolved measurements of several nuclear products as well as the x-ray continuum produced in High Energy Density Plasmas and Inertial Confinement Fusion implosions. The PXTD removes systematic timing uncertainties typically introduced by using multiple instruments, and it has been used to measure DD, DT, D3He, and T3He reaction histories and the emission history of the x-ray core continuum with relative timing uncertainties within ±10-20 ps. This enables, for the first time, accurate and simultaneous measurements of the x-ray emission histories, nuclear reaction histories, their time differences, and measurements of Ti(t) and Te(t) from which an assessment of multiple-ion-fluid effects, kinetic effects during the shock-burn phase, and ion-electron equilibration rates can be made.

A Particle X-ray Temporal Diagnostic (PXTD) for studies of kinetic, multi-ion effects, and ion-electron equilibration rates in Inertial Confinement Fusion plasmas at OMEGA (invited)

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

Sio, H.; Frenje, J. A.; Katz, J.

Here, a Particle X-ray Temporal Diagnostic (PXTD) has been implemented on OMEGA for simultaneous time-resolved measurements of several nuclear products as well as the x-ray continuum produced in High Energy Density Plasmas and Inertial Confinement Fusion implosions. The PXTD removes systematic timing uncertainties typically introduced by using multiple instruments, and it has been used to measure DD, DT, D 3He, and T 3He reaction histories and the emission history of the x-ray core continuum with relative timing uncertainties within ±10-20 ps. This enables, for the first time, accurate and simultaneous measurements of the x-ray emission histories, nuclear reaction histories, theirmore » time differences, and measurements of T i(t) and T e(t) from which an assessment of multiple-ion-fluid effects, kinetic effects during the shock-burn phase, and ion-electron equilibration rates can be made.« less

A Particle X-ray Temporal Diagnostic (PXTD) for studies of kinetic, multi-ion effects, and ion-electron equilibration rates in Inertial Confinement Fusion plasmas at OMEGA (invited)

DOE PAGES

Sio, H.; Frenje, J. A.; Katz, J.; ...

2016-09-14

Here, a Particle X-ray Temporal Diagnostic (PXTD) has been implemented on OMEGA for simultaneous time-resolved measurements of several nuclear products as well as the x-ray continuum produced in High Energy Density Plasmas and Inertial Confinement Fusion implosions. The PXTD removes systematic timing uncertainties typically introduced by using multiple instruments, and it has been used to measure DD, DT, D 3He, and T 3He reaction histories and the emission history of the x-ray core continuum with relative timing uncertainties within ±10-20 ps. This enables, for the first time, accurate and simultaneous measurements of the x-ray emission histories, nuclear reaction histories, theirmore » time differences, and measurements of T i(t) and T e(t) from which an assessment of multiple-ion-fluid effects, kinetic effects during the shock-burn phase, and ion-electron equilibration rates can be made.« less

Structure, Nanomechanics and Dynamics of Dispersed Surfactant-Free Clay Nanocomposite Films

NASA Astrophysics Data System (ADS)

Zhang, Xiao; Zhao, Jing; Snyder, Chad; Karim, Alamgir; National Institute of Standards; Technology Collaboration

Natural Montmorillonite particles were dispersed as tactoids in thin films of polycaprolactone (PCL) through a flow coating technique assisted by ultra-sonication. Wide angle X-ray scattering (WAXS), Grazing-incidence wide angle X-ray scattering (GI-WAXS), and transmission electron microscopy (TEM) were used to confirm the level of dispersion. These characterization techniques are in conjunction with its nanomechanical properties via strain-induced buckling instability for modulus measurements (SIEBIMM), a high throughput technique to characterize thin film mechanical properties. The linear strengthening trend of the elastic modulus enhancements was fitted with Halpin-Tsai (HT) model, correlating the nanoparticle geometric effects and mechanical behaviors based on continuum theories. The overall aspect ratio of dispersed tactoids obtained through HT model fitting is in reasonable agreement with digital electron microscope image analysis. Moreover, glass transition behaviors of the composites were characterized using broadband dielectric relaxation spectroscopy. The segmental relaxation behaviors indicate that the associated mechanical property changes are due to the continuum filler effect rather than the interfacial confinement effect.

Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

NASA Astrophysics Data System (ADS)

Ji, Pengfei; Zhang, Yuwen

2016-03-01

On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provides a general way that is accessible to other metals in laser heating.

In Silico Modeling of Indigo and Tyrian Purple Single-Electron Nano-Transistors Using Density Functional Theory Approach

NASA Astrophysics Data System (ADS)

Shityakov, Sergey; Roewer, Norbert; Förster, Carola; Broscheit, Jens-Albert

2017-07-01

The purpose of this study was to develop and implement an in silico model of indigoid-based single-electron transistor (SET) nanodevices, which consist of indigoid molecules from natural dye weakly coupled to gold electrodes that function in a Coulomb blockade regime. The electronic properties of the indigoid molecules were investigated using the optimized density-functional theory (DFT) with a continuum model. Higher electron transport characteristics were determined for Tyrian purple, consistent with experimentally derived data. Overall, these results can be used to correctly predict and emphasize the electron transport functions of organic SETs, demonstrating their potential for sustainable nanoelectronics comprising the biodegradable and biocompatible materials.

New developments in reaction theory: preparing for the FRIB era

NASA Astrophysics Data System (ADS)

Nunes, F. M.; Capel, P. C.; Elster, Ch.; Hlophe, L.; Lei, Jin; Li, Weichuan; Lovell, A. E.; Potel, G.; Rotureau, J.; Poxon-Pearson, T.

2018-05-01

This is a brief report on the progress made towards an exact theory for (d,p) on heavy nuclei, which is important to determine neutron capture rates for r-process nuclei. We first discuss the role of core excitation in the framework of Faddeev equations. Following that, we provide the status of the Faddeev theory being developed in the Coulomb basis with separable interactions. We then present some recent developments on nonlocal nucleon optical potentials. Finally, the progress on the theory transfer to the continuum is summarized.

Fluid-Driven Deformation of a Soft Granular Material

NASA Astrophysics Data System (ADS)

MacMinn, Christopher W.; Dufresne, Eric R.; Wettlaufer, John S.

2015-01-01

Compressing a porous, fluid-filled material drives the interstitial fluid out of the pore space, as when squeezing water out of a kitchen sponge. Inversely, injecting fluid into a porous material can deform the solid structure, as when fracturing a shale for natural gas recovery. These poromechanical interactions play an important role in geological and biological systems across a wide range of scales, from the propagation of magma through Earth's mantle to the transport of fluid through living cells and tissues. The theory of poroelasticity has been largely successful in modeling poromechanical behavior in relatively simple systems, but this continuum theory is fundamentally limited by our understanding of the pore-scale interactions between the fluid and the solid, and these problems are notoriously difficult to study in a laboratory setting. Here, we present a high-resolution measurement of injection-driven poromechanical deformation in a system with granular microsctructure: We inject fluid into a dense, confined monolayer of soft particles and use particle tracking to reveal the dynamics of the multiscale deformation field. We find that a continuum model based on poroelasticity theory captures certain macroscopic features of the deformation, but the particle-scale deformation field exhibits dramatic departures from smooth, continuum behavior. We observe particle-scale rearrangement and hysteresis, as well as petal-like mesoscale structures that are connected to material failure through spiral shear banding.

Continuum modelling of pedestrian flows - Part 2: Sensitivity analysis featuring crowd movement phenomena

NASA Astrophysics Data System (ADS)

Duives, Dorine C.; Daamen, Winnie; Hoogendoorn, Serge P.

2016-04-01

In recent years numerous pedestrian simulation tools have been developed that can support crowd managers and government officials in their tasks. New technologies to monitor pedestrian flows are in dire need of models that allow for rapid state-estimation. Many contemporary pedestrian simulation tools model the movements of pedestrians at a microscopic level, which does not provide an exact solution. Macroscopic models capture the fundamental characteristics of the traffic state at a more aggregate level, and generally have a closed form solution which is necessary for rapid state estimation for traffic management purposes. This contribution presents a next step in the calibration and validation of the macroscopic continuum model detailed in Hoogendoorn et al. (2014). The influence of global and local route choice on the development of crowd movement phenomena, such as dissipation, lane-formation and stripe-formation, is studied. This study shows that most self-organization phenomena and behavioural trends only develop under very specific conditions, and as such can only be simulated using specific parameter sets. Moreover, all crowd movement phenomena can be reproduced by means of the continuum model using one parameter set. This study concludes that the incorporation of local route choice behaviour and the balancing of the aptitude of pedestrians with respect to their own class and other classes are both essential in the correct prediction of crowd movement dynamics.

Microbiological-enhanced mixing across scales during in-situ bioreduction of metals and radionuclides at Department of Energy Sites

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

Valocchi, Albert; Werth, Charles; Liu, Wen-Tso

Bioreduction is being actively investigated as an effective strategy for subsurface remediation and long-term management of DOE sites contaminated by metals and radionuclides (i.e. U(VI)). These strategies require manipulation of the subsurface, usually through injection of chemicals (e.g., electron donor) which mix at varying scales with the contaminant to stimulate metal reducing bacteria. There is evidence from DOE field experiments suggesting that mixing limitations of substrates at all scales may affect biological growth and activity for U(VI) reduction. Although current conceptual models hold that biomass growth and reduction activity is limited by physical mixing processes, a growing body of literaturemore » suggests that reaction could be enhanced by cell-to-cell interaction occurring over length scales extending tens to thousands of microns. Our project investigated two potential mechanisms of enhanced electron transfer. The first is the formation of single- or multiple-species biofilms that transport electrons via direct electrical connection such as conductive pili (i.e. ‘nanowires’) through biofilms to where the electron acceptor is available. The second is through diffusion of electron carriers from syntrophic bacteria to dissimilatory metal reducing bacteria (DMRB). The specific objectives of this work are (i) to quantify the extent and rate that electrons are transported between microorganisms in physical mixing zones between an electron donor and electron acceptor (e.g. U(IV)), (ii) to quantify the extent that biomass growth and reaction are enhanced by interspecies electron transport, and (iii) to integrate mixing across scales (e.g., microscopic scale of electron transfer and macroscopic scale of diffusion) in an integrated numerical model to quantify these mechanisms on overall U(VI) reduction rates. We tested these hypotheses with five tasks that integrate microbiological experiments, unique micro-fluidics experiments, flow cell experiments, and multi-scale numerical models. Continuous fed-batch reactors were used to derive kinetic parameters for DMRB, and to develop an enrichment culture for elucidation of syntrophic relationships in a complex microbial community. Pore and continuum scale experiments using microfluidic and bench top flow cells were used to evaluate the impact of cell-to-cell and microbial interactions on reaction enhancement in mixing-limited bioactive zones, and the mechanisms of this interaction. Some of the microfluidic experiments were used to develop and test models that considers direct cell-to-cell interactions during metal reduction. Pore scale models were incorporated into a multi-scale hybrid modeling framework that combines pore scale modeling at the reaction interface with continuum scale modeling. New computational frameworks for combining continuum and pore-scale models were also developed« less

Multi-Wavelength Spectroscopic Observations of a White Light Flare Produced Directly by Non-thermal Electrons

NASA Astrophysics Data System (ADS)

Lee, Kyoung-Sun; Imada, Shinsuke; Watanabe, Kyoko; Bamba, Yumi; Brooks, David

2017-08-01

An X1.6 flare on 2014 October 22 was observed by multiple spectrometers in UV, EUV and X-ray (Hinode/EIS, IRIS, and RHESSI), and multi-wavelength imaging observations (SDO/AIA and HMI). We analyze a bright kernel that produces a white light (WL) flare with continuum enhancement and a hard X-ray (HXR) peak. Taking advantage of the spectroscopic observations of IRIS and Hinode/EIS, we measure the temporal variation of the plasma properties in the bright kernel in the chromosphere and corona. We find that explosive evaporation was observed when the WL emission occurred. The temporal correlation of the WL emission, HXR peak, and evaporation flows indicates that the WL emission was produced by accelerated electrons. We calculated the energy flux deposited by non-thermal electrons (observed by RHESSI) and compared it to the dissipated energy estimated from a chromospheric line (Mg II triplet) observed by IRIS. The deposited energy flux from the non-thermal electrons is about (3-7.7)x1010 erg cm-2 s-1 for a given low-energy cutoff of 30-40 keV, assuming the thick-target model. The energy flux estimated from the changes in temperature in the chromosphere measured using the Mg II subordinate line is about (4.6-6.7)×109 erg cm-2 s-1: ˜6%-22% of the deposited energy. This comparison of estimated energy fluxes implies that the continuum enhancement was directly produced by the non-thermal electrons.

Raman scattering in the RTiO3 family of Mott-Hubbard insulators

NASA Astrophysics Data System (ADS)

Reedyk, M.; Crandles, D. A.; Cardona, M.; Garrett, J. D.; Greedan, J. E.

1997-01-01

Raman-scattering measurements have been carried out for crystals of the RTiO3 (R=La,Ce,Pr,Nd,Sm,Gd) system whose members are Mott-Hubbard insulators. RTiO3 has an orthorhombically distorted perovskite unit cell. The distortion increases systematically from LaTiO3 to GdTiO3 and is accompanied by changes in electronic structure (decreasing W/U ratio). As a consequence of the changing electronic properties, the Raman spectrum shows an interesting evolution of both the phonon features and the electronic continuum. Most notable are (1) a redistribution in the spectral shape of the electronic background, (2) a systematic change in line shape, and a dramatic increase in the center frequency of one of the phonon modes from 287 cm-1 in LaTiO3 to 385 cm-1 in GdTiO3, and (3) the observation of resonance effects in the most insulating members of the series. The appearance of a free-carrier component in the electronic-scattering background, which seems to be related to systematic self-energy effects of the phonon near 300 cm-1, is unexpected. It is likely the result of increased doping due to a greater facility for rare-earth vacancies to form in large R3+ ionic radius members of the series. A systematic increase in the continuum scattering rate is also observed and indicates that the free carriers are not scattering off rare-earth vacancies but rather that the scattering mechanism originates from changes in electronic structure.

Alkali metal mediated C–C bond coupling reaction

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

Tachikawa, Hiroto, E-mail: hiroto@eng.hokudai.ac.jp

2015-02-14

Metal catalyzed carbon-carbon (C–C) bond formation is one of the important reactions in pharmacy and in organic chemistry. In the present study, the electron and hole capture dynamics of a lithium-benzene sandwich complex, expressed by Li(Bz){sub 2}, have been investigated by means of direct ab-initio molecular dynamics method. Following the electron capture of Li(Bz){sub 2}, the structure of [Li(Bz){sub 2}]{sup −} was drastically changed: Bz–Bz parallel form was rapidly fluctuated as a function of time, and a new C–C single bond was formed in the C{sub 1}–C{sub 1}′ position of Bz–Bz interaction system. In the hole capture, the intermolecular vibrationmore » between Bz–Bz rings was only enhanced. The mechanism of C–C bond formation in the electron capture was discussed on the basis of theoretical results.« less

The a 3Σg+ - b 3Σu+ Continuum Emission from Electron Impact of Molecular Hydrogen in Saturn's Atmosphere

NASA Astrophysics Data System (ADS)

Hein, J. D.; Johnson, P. V.; Liu, X.; Malone, C. P.; Khakoo, M. A.

2014-12-01

Shemansky et al. (2009, Planetary and Space Science 57: 1659-1670) have reported observations of hydrogen atoms flowing out of the top of Saturn's sunlit thermosphere in a confined, distinct plume of ballistic and escaping orbits, and a continuous distribution of H atoms from the top of Saturn's atmosphere to at least 45 Saturn radii (RS) in the satellite orbital plane and to 25 RS azimuthally above and below the plane. These observations have revealed the importance of the excitation of H2 by low energy electrons. H2 is efficiently excited to the triplet states by low energy electrons, and all triplet excitations result in the dissociation of H2 and the production of hot H atoms. Because of this, the electron impact excitation of H2 is an important energy deposition mechanism in the upper atmospheres of Saturn and other giant planets. The a 3Σg+ - b 3Σu continuum transition, which dominates all other H2 transitions in the 168-190 nm region, provides a unique spectral window through which the triplet transition can be observed with the Cassini spacecraft. The excitation and emission cross sections of the a 3Σg+ state and other triplet states are required for the extraction of the triplet emission and excitation rates from the apparent emission rate measured by the spacecraft. These emission and excitation rates, in turn, help to determine the energy deposition rate by electron impact excitation. Unfortunately, large discrepancies exist between published measurements of the a 3Σg+ - b 3Σu continuum transition. In order to begin to address this issue, we have recently revisited the problem by measuring electron impact induced a 3Σg+ - b 3Σu emission cross sections. We have also measured direct excitation cross sections of the triplet a 3Σg+ state. Using these, we are able to partition the excitation function into its direct and cascade components. As stated above, these results will enable improved understanding of phenomena observed in Saturn's atmosphere. Acknowledgement: This work was performed at the Jet Propulsion Laboratory (JPL), California Institute of Technology, under a contract with the National Aeronautics and Space Administration (NASA). Financial support through NASA's PATM program, as well as the NASA Postdoctoral Program (NPP) are gratefully acknowledged.

Z mode radiation in Jupiter's magnetosphere - The source of Jovian continuum radiation

NASA Technical Reports Server (NTRS)

Barbosa, D. D.; Kurth, W. S.; Moses, S. L.; Scarf, F. L.

1990-01-01

Observations of Z-mode waves in Jupiter's magnetosphere are analyzed. The assumption that the frequency of the intensity minimum, which isolates the signal, corresponds to the electron plasma frequency provides a consistent interpretation of all spectral features in terms of plasma resonances and cutoffs. It is shown that the continuum radiation is composed of both left-hand and right-hand polarized waves with distinct cutoffs observed at the plasma frequency and right-hand cutoff frequency, respectively. It is found that the Z-mode peak frequency lies close to the left-hand cutoff frequency, suggesting that the observed characteristics of the emission are the result of wave reflection at the cutoff layer. Another distinct emission occurring near the upper hybrid resonance frequency is detected simultaneously with the Z mode. The entire set of observations gives strong support to the linear mode theory of the conversion of upper hybrid waves to continuum radiation mediated by the Z mode via the Budden radio window mechanism.

Polarized Continuum Radiation from Stellar Atmospheres

NASA Astrophysics Data System (ADS)

Harrington, J. Patrick

2015-10-01

Continuum scattering by free electrons can be significant in early type stars, while in late type stars Rayleigh scattering by hydrogen atoms or molecules may be important. Computer programs used to construct models of stellar atmospheres generally treat the scattering of the continuum radiation as isotropic and unpolarized, but this scattering has a dipole angular dependence and will produce polarization. We review an accurate method for evaluating the polarization and limb darkening of the radiation from model stellar atmospheres. We use this method to obtain results for: (i) Late type stars, based on the MARCS code models (Gustafsson et al. 2008), and (ii) Early type stars, based on the NLTE code TLUSTY (Lanz and Hubeny 2003). These results are tabulated at http://www.astro.umd.edu/~jph/Stellar_Polarization.html. While the net polarization vanishes for an unresolved spherical star, this symmetry is broken by rapid rotation or by the masking of part of the star by a binary companion or during the transit of an exoplanet. We give some numerical results for these last cases.

Model of fracture of metal melts and the strength of melts under dynamic conditions

NASA Astrophysics Data System (ADS)

Mayer, P. N.; Mayer, A. E.

2015-07-01

The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength.

Electron removal from H and He atoms in collisions with C q+ , O q+ ions

NASA Astrophysics Data System (ADS)

Janev, R. K.; McDowell, M. R. C.

1984-06-01

Cross sections for electron capture and ionisation in collision of partially and completely stripped C q+ , N q+ and O q+ ions with hydrogen and helium atoms have been calculated at selected energies. The classical trajectory Monte Carlo method was used with a variable-charge pseudopotential to describe the interaction of the active electron with the projectile ion. A scalling relationship has been derived for the electron removal (capture and ionisation) cross section which allows a unifield representation of the data.

Diffuse Galactic Continuum Gamma Rays. A Model Compatible with EGRET Data and Cosmic-ray Measurements

NASA Technical Reports Server (NTRS)

Strong, Andrew W.; Moskalenko, Igor V.; Reimer, Olaf

2004-01-01

We present a study of the compatibility of some current models of the diffuse Galactic continuum gamma-rays with EGRET data. A set of regions sampling the whole sky is chosen to provide a comprehensive range of tests. The range of EGRET data used is extended to 100 GeV. The models are computed with our GALPROP cosmic-ray propagation and gamma-ray production code. We confirm that the "conventional model" based on the locally observed electron and nucleon spectra is inadequate, for all sky regions. A conventional model plus hard sources in the inner Galaxy is also inadequate, since this cannot explain the GeV excess away from the Galactic plane. Models with a hard electron injection spectrum are inconsistent with the local spectrum even considering the expected fluctuations; they are also inconsistent with the EGRET data above 10 GeV. We present a new model which fits the spectrum in all sky regions adequately. Secondary antiproton data were used to fix the Galactic average proton spectrum, while the electron spectrum is adjusted using the spectrum of diffuse emission it- self. The derived electron and proton spectra are compatible with those measured locally considering fluctuations due to energy losses, propagation, or possibly de- tails of Galactic structure. This model requires a much less dramatic variation in the electron spectrum than models with a hard electron injection spectrum, and moreover it fits the y-ray spectrum better and to the highest EGRET energies. It gives a good representation of the latitude distribution of the y-ray emission from the plane to the poles, and of the longitude distribution. We show that secondary positrons and electrons make an essential contribution to Galactic diffuse y-ray emission.

Electron capture in collisions of Si3+ ions with atomic hydrogen from low to intermediate energies

NASA Astrophysics Data System (ADS)

Liu, C. H.; Liu, L.; Wang, J. G.

2014-07-01

The electron capture process for the Si3+(3s) + H(1s) collisions is investigated by the quantum-mechanical molecular orbital close-coupling (MOCC) method and by the two-center atomic orbital close-coupling (AOCC) method in the energy range of 10-5-10 keV/u and 0.8-200 keV/u, respectively. Total and state-selective cross sections are presented and compared with the available theoretical and experimental results. The present MOCC and AOCC results agree well with the experimental measurements, but show some discrepancy with the calculations of Wang et al. [Phys. Rev. A 74, 052709 (2006), 10.1103/PhysRevA.74.052709] at E > 40 eV/u because of the inclusion of rotational couplings, which play important roles in the electron capture process. At lower energies, the present results are about three to five times smaller than those of Wang et al. due to the difference in the molecular data at large internuclear distances. The energy behaviors of the electron capture cross sections are discussed on the basis of identified reaction mechanisms.

Atypical behavior in the electron capture induced dissociation of biologically relevant transition metal ion complexes of the peptide hormone oxytocin

NASA Astrophysics Data System (ADS)

Kleinnijenhuis, Anne J.; Mihalca, Romulus; Heeren, Ron M. A.; Heck, Albert J. R.

2006-07-01

Doubly protonated ions of the disulfide bond containing nonapeptide hormone oxytocin and oxytocin complexes with different transition metal ions, that have biological relevance under physiological conditions, were subjected to electron capture dissociation (ECD) to probe their structural features in the gas phase. Although, all the ECD spectra were strikingly different, typical ECD behavior was observed for complexes of the nonapeptide hormone oxytocin with Ni2+, Co2+ and Zn2+, i.e., abundant c/z' and a'/y backbone cleavages and ECD characteristic S-S and S-C bond cleavages were observed. We propose that, although in the oxytocin-transition metal ion complexes the metal ions serve as the main initial capture site, the captured electron is transferred to other sites in the complex to form a hydrogen radical, which drives the subsequent typical ECD fragmentations. The complex of oxytocin with Cu2+ displayed noticeably different ECD behavior. The fragment ions were similar to fragment ions typically observed with low-energy collision induced dissociation (CID). We propose that the electrons captured by the oxytocin-Cu2+ complex might be favorably involved in reducing the Cu2+ metal ion to Cu+. Subsequent energy redistribution would explain the observed low-energy CID-type fragmentations. Electron capture resulted also in quite different specific cleavage sites for the complexes of oxytocin with Ni2+, Co2+ and Zn2+. This is an indication for structural differences in these complexes possibly linked to their significantly different biological effects on oxytocin-receptor binding, and suggests that ECD may be used to study subtle structural differences in transition metal ion-peptide complexes.

Capture and Emission of Charge Carriers by Quantum Well

NASA Astrophysics Data System (ADS)

Davydov, V. N.; Karankevich, O. A.

2018-06-01

The interaction of electrons from the conduction band of the barrier layer of a LED heterostructure with the quantum well size-quantization level described by the capture time and emission time of charge carriers is considered. Relaxation of an excess energy upon capture and emission of charge carriers occurs as a result of their collisions with phonons of the quantum well substance and the "barrier layer-quantum well" interface. Analytical expressions are obtained for the interaction times, taking into account the depth of the sizequantization level, involved in the interaction with electrons, and the width of the well. Numerical estimates show that in real conditions, the capture time is shorter than the emission time, and this difference increases with increasing depth of the level. At shallow depths, the capture and emission times are comparable.

Zero photon dissociation of CS2+ in intense ultrashort laser pulses

NASA Astrophysics Data System (ADS)

Severt, Travis; Betsch, K. J.; Zohrabi, M.; Ablikim, U.; Jochim, Bethany; Carnes, K. D.; Esry, B. D.; Ben-Itzhak, I.

2013-05-01

We measured the dissociation of a CS2+ molecular ion beam in intense laser pulses (<50 fs, <1015 W/cm2), focusing on the zero photon dissociation (ZPD) and above threshold dissociation (ATD) mechanisms. The ZPD mechanism leads to dissociation with the net absorption of zero photons in a strong field. The present work extends the idea of ZPD to more complex molecules than the H2+ discussed in literature. Preliminary data suggests that ZPD is larger than ATD for CS2+ --> C+ + S+. We speculate that a pump-dump process occurs whereby the vibrational wavepacket in the electronic ground state of CS2+ is pumped into the electronic first excited state's continuum by a single photon during the laser pulse. Once this continuum vibrational wavepacket passes the potential barrier in the ground electronic potential, the emission of a second photon is stimulated by the same laser pulse, most likely when the wavepacket moves through the internuclear distance where the two electronic states are in resonance with the driving field. A comparison is made to ZPD and ATD in the isovalent CO2+ species. Curiously, ATD is the favored mechanism in CO2+. The underlying molecular structure and dynamics determining this preference will be discussed. Supported by Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy.

Interference Effects in a Tunable Quantum Point Contact Integrated with an Electronic Cavity

NASA Astrophysics Data System (ADS)

Yan, Chengyu; Kumar, Sanjeev; Pepper, Michael; See, Patrick; Farrer, Ian; Ritchie, David; Griffiths, Jonathan; Jones, Geraint

2017-08-01

We show experimentally how quantum interference can be produced using an integrated quantum system comprising an arch-shaped short quantum wire (or quantum point contact, QPC) of 1D electrons and a reflector forming an electronic cavity. On tuning the coupling between the QPC and the electronic cavity, fine oscillations are observed when the arch QPC is operated in the quasi-1D regime. These oscillations correspond to interference between the 1D states and a state which is similar to the Fabry-Perot state and suppressed by a small transverse magnetic field of ±60 mT . Tuning the reflector, we find a peak in resistance which follows the behavior expected for a Fano resonance. We suggest that this is an interesting example of a Fano resonance in an open system which corresponds to interference at or near the Ohmic contacts due to a directly propagating, reflected discrete path and the continuum states of the cavity corresponding to multiple scattering. Remarkably, the Fano factor shows an oscillatory behavior taking peaks for each fine oscillation, thus, confirming coupling between the discrete and continuum states. The results indicate that such a simple quantum device can be used as building blocks to create more complex integrated quantum circuits for possible applications ranging from quantum-information processing to realizing the fundamentals of complex quantum systems.

Capillary trapping in thin-film flows of particles

NASA Astrophysics Data System (ADS)

Sauret, Alban; Gomez, Michael; Dressaire, Emilie

Flows of suspensions have been modeled on a continuum level by using constitutive relations to capture how the viscosity varies with the particle concentration. However, in thin liquid films, where the thickness of the liquid layer is comparable to the particle size, the particles deform the liquid interface, which leads to local interactions. These effects modify the transport of particles and could result in the contamination of the surface and the loss of transported material. Here, we characterize how capillary interactions affect the transport and deposition of non-Brownian particles moving in thin liquid films. We focus on gravitational drainage flows, in which the film thickness becomes comparable to the particle size. Depending on the concentration of particles, we find that the dynamics of the drainage exhibits behavior that cannot be captured with a Newtonian model, due to the deposition of particles on the substrate. ANR-16-CE30-0009 and CNRS-PICS-07242.

Evaluation of prompt gamma-ray data and nuclear structure of niobium-94 with statistical model calculations

NASA Astrophysics Data System (ADS)

Turkoglu, Danyal

Precise knowledge of prompt gamma-ray intensities following neutron capture is critical for elemental and isotopic analyses, homeland security, modeling nuclear reactors, etc. A recently-developed database of prompt gamma-ray production cross sections and nuclear structure information in the form of a decay scheme, called the Evaluated Gamma-ray Activation File (EGAF), is under revision. Statistical model calculations are useful for checking the consistency of the decay scheme, providing insight on its completeness and accuracy. Furthermore, these statistical model calculations are necessary to estimate the contribution of continuum gamma-rays, which cannot be experimentally resolved due to the high density of excited states in medium- and heavy-mass nuclei. Decay-scheme improvements in EGAF lead to improvements to other databases (Evaluated Nuclear Structure Data File, Reference Input Parameter Library) that are ultimately used in nuclear-reaction models to generate the Evaluated Nuclear Data File (ENDF). Gamma-ray transitions following neutron capture in 93Nb have been studied at the cold-neutron beam facility at the Budapest Research Reactor. Measurements have been performed using a coaxial HPGe detector with Compton suppression. Partial gamma-ray production capture cross sections at a neutron velocity of 2200 m/s have been deduced relative to that of the 255.9-keV transition after cold-neutron capture by 93Nb. With the measurement of a niobium chloride target, this partial cross section was internally standardized to the cross section for the 1951-keV transition after cold-neutron capture by 35Cl. The resulting (0.1377 +/- 0.0018) barn (b) partial cross section produced a calibration factor that was 23% lower than previously measured for the EGAF database. The thermal-neutron cross sections were deduced for the 93Nb(n,gamma ) 94mNb and 93Nb(n,gamma) 94gNb reactions by summing the experimentally-measured partial gamma-ray production cross sections associated with the ground-state transitions below the 396-keV level and combining that summation with the contribution to the ground state from the quasi-continuum above 396 keV, determined with Monte Carlo statistical model calculations using the DICEBOX computer code. These values, sigmam and sigma 0, were (0.83 +/- 0.05) b and (1.16 +/- 0.11) b, respectively, and found to be in agreement with literature values. Comparison of the modeled population and experimental depopulation of individual levels confirmed tentative spin assignments and suggested changes where imbalances existed.

Destruction of Peptides and Nucleosides in Reactions with Low-Energy Electrons

NASA Astrophysics Data System (ADS)

Muftakhov, M. V.; Shchukin, P. V.

2018-05-01

Mass-spectrometry of negative ions is used to study dissociative electron capture by molecules of several nucleosides, simplest di- and tripeptides, and modified dipeptides. Energy domains and efficiencies of dissociative capture are determined for the objects under study, and threshold energies of several fragmentation processes are estimated. It is shown that cytidine and peptides are stable against fragmentation due to simple bond breaking at electron energies ranging from 0 to 1 eV.

Continuum in the X-Z---Y weak bonds: Z= main group elements.

PubMed

Joy, Jyothish; Jose, Anex; Jemmis, Eluvathingal D

2016-01-15

The Continuum in the variation of the X-Z bond length change from blue-shifting to red-shifting through zero- shifting in the X-Z---Y complex is inevitable. This has been analyzed by ab-initio molecular orbital calculations using Z= Hydrogen, Halogens, Chalcogens, and Pnicogens as prototypical examples. Our analysis revealed that, the competition between negative hyperconjugation within the donor (X-Z) molecule and Charge Transfer (CT) from the acceptor (Y) molecule is the primary reason for the X-Z bond length change. Here, we report that, the proper tuning of X- and Y-group for a particular Z- can change the blue-shifting nature of X-Z bond to zero-shifting and further to red-shifting. This observation led to the proposal of a continuum in the variation of the X-Z bond length during the formation of X-Z---Y complex. The varying number of orbitals and electrons available around the Z-atom differentiates various classes of weak interactions and leads to interactions dramatically different from the H-Bond. Our explanations based on the model of anti-bonding orbitals can be transferred from one class of weak interactions to another. We further take the idea of continuum to the nature of chemical bonding in general. © 2015 Wiley Periodicals, Inc.

Detection of Heating Processes in Coronal Loops by Soft X-ray Spectroscopy

NASA Astrophysics Data System (ADS)

Kawate, Tomoko; Narukage, Noriyuki; Ishikawa, Shin-nosuke; Imada, Shinsuke

2017-08-01

Imaging and Spectroscopic observations in the soft X-ray band will open a new window of the heating/acceleration/transport processes in the solar corona. The soft X-ray spectrum between 0.5 and 10 keV consists of the electron thermal free-free continuum and hot coronal lines such as O VIII, Fe XVII, Mg XI, Si XVII. Intensity of free-free continuum emission is not affected by the population of ions, whereas line intensities especially from highly ionized species have a sensitivity of the timescale of ionization/recombination processes. Thus, spectroscopic observations of both continuum and line intensities have a capability of diagnostics of heating/cooling timescales. We perform a 1D hydrodynamic simulation coupled with the time-dependent ionization, and calculate continuum and line intensities under different heat input conditions in a coronal loop. We also examine the differential emission measure of the coronal loop from the time-integrated soft x-ray spectra. As a result, line intensity shows a departure from the ionization equilibrium and shows different responses depending on the frequency of the heat input. Solar soft X-ray spectroscopic imager will be mounted in the sounding rocket experiment of the Focusing Optics X-ray Solar Imager (FOXSI). This observation will deepen our understanding of heating processes to solve the “coronal heating problem”.

New developments in electron microscopy for serial image acquisition of neuronal profiles.

PubMed

Kubota, Yoshiyuki

2015-02-01

Recent developments in electron microscopy largely automate the continuous acquisition of serial electron micrographs (EMGs), previously achieved by laborious manual serial ultrathin sectioning using an ultramicrotome and ultrastructural image capture process with transmission electron microscopy. The new systems cut thin sections and capture serial EMGs automatically, allowing for acquisition of large data sets in a reasonably short time. The new methods are focused ion beam/scanning electron microscopy, ultramicrotome/serial block-face scanning electron microscopy, automated tape-collection ultramicrotome/scanning electron microscopy and transmission electron microscope camera array. In this review, their positive and negative aspects are discussed. © The Author 2015. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

L-shell x-ray production cross sections in Nd, Gd, Ho, Yb, Au and Pb for 25-MeV carbon and 32-MeV oxygen ions

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

Andrews, M.C.; McDaniel, F.D.; Duggan, J.L.

1984-01-01

L-shell x-ray production cross sections in /sub 60/Nd, /sub 64/Gd, /sub 67/Ho, /sub 70/Yb, /sub 79/Au and /sub 82/Pb have been measured for incident 25 MeV /sub 6//sup 12/C/sup +q/(q = 4,5,6) and 32 MeV /sub 8//sup 16/O/sup +q/(q = 5,7,8) ions. Measurements were made on targets ranging in thickness from 1 to 100 ..mu..g/cm/sup 2/. Echancement in the L-shell x-ray production cross section for projectiles with one or two K-shell vacancies over those for projectiles with no K-shell vacancies is observed. The sum of direct ionization to the continuum (DI) plus electron capture (EC) to the L,M,N ... shellsmore » and EC to the K-shell of the projectile have been extracted from the data. Calculations in the first Born approximation are approx. 10 times larger than the data. Predictions of the ECPSSR theory that accounts for the energy-loss, Coulomb deflection, perturbed-stationary state, and relativistic effects are in good agreement with the data for both ions.« less

Ultraviolet and Visible Emission Mechanisms in Astrophysics

NASA Technical Reports Server (NTRS)

Stancil, Phillip C.; Schultz, David R.

2003-01-01

The project involved the study of ultraviolet (UV) and visible emission mechanisms in astrophysical and atmospheric environments. In many situations, the emission is a direct consequence of a charge transferring collision of an ion with a neutral with capture of an electron to an excited state of the product ion. The process is also important in establishing the ionization and thermal balance of an astrophysical plasma. As little of the necessary collision data are available, the main thrust of the project was the calculation of total and state-selective charge transfer cross sections and rate coefficients for a very large number of collision systems. The data was computed using modern explicit techniques including the molecular-orbital close-coupling (MOCC), classical trajectory Monte Carlo (CTMC), and continuum distorted wave (CDW) methods. Estimates were also made in some instances using the multichannel Landau-Zener (MCLZ) and classical over-the-barrier (COB) models. Much of the data which has been computed has been formatted for inclusion in a charge transfer database on the World Wide Web (cfadc.phy.ornl.gov/astro/ps/data/). A considerable amount of data has been generated during the lifetime of the grant. Some of it has not been analyzed, but it will be as soon as possible, the data placed on our website, and papers ultimately written.

Implicit and explicit host effects on excitons in pentacene derivatives.

PubMed

Charlton, R J; Fogarty, R M; Bogatko, S; Zuehlsdorff, T J; Hine, N D M; Heeney, M; Horsfield, A P; Haynes, P D

2018-03-14

An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density functional theory (DFT), time-dependent DFT, and ΔSCF. We observe a significant solvatochromic redshift in the excitation energy of the lowest singlet state (S 1 ) of pentacene from inclusion in a p-terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbour p-terphenyls, we obtain a redshift of 65 meV while a conductor-like polarisable continuum model (CPCM) yields a 78 meV redshift. Comparison is made between the excitonic properties of pentacene and four of its nitrogen-based analogs, 1,8-, 2,9-, 5,12-, and 6,13-diazapentacene with the latter found to be the most distinct due to local distortions in the ground state electronic structure. We observe that a CPCM is insufficient to fully understand the impact of the host due to the presence of a mild charge-transfer (CT) coupling between the chromophore and neighbouring p-terphenyls, a phenomenon which can only be captured using an explicit model. The strength of this CT interaction increases as the nitrogens are brought closer to the central acene ring of pentacene.

Implicit and explicit host effects on excitons in pentacene derivatives

NASA Astrophysics Data System (ADS)

Charlton, R. J.; Fogarty, R. M.; Bogatko, S.; Zuehlsdorff, T. J.; Hine, N. D. M.; Heeney, M.; Horsfield, A. P.; Haynes, P. D.

2018-03-01

An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density functional theory (DFT), time-dependent DFT, and ΔSCF. We observe a significant solvatochromic redshift in the excitation energy of the lowest singlet state (S1) of pentacene from inclusion in a p-terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbour p-terphenyls, we obtain a redshift of 65 meV while a conductor-like polarisable continuum model (CPCM) yields a 78 meV redshift. Comparison is made between the excitonic properties of pentacene and four of its nitrogen-based analogs, 1,8-, 2,9-, 5,12-, and 6,13-diazapentacene with the latter found to be the most distinct due to local distortions in the ground state electronic structure. We observe that a CPCM is insufficient to fully understand the impact of the host due to the presence of a mild charge-transfer (CT) coupling between the chromophore and neighbouring p-terphenyls, a phenomenon which can only be captured using an explicit model. The strength of this CT interaction increases as the nitrogens are brought closer to the central acene ring of pentacene.

Conformational analysis of cellobiose by electronic structure theories

USDA-ARS?s Scientific Manuscript database

Adiabatic phi/psi maps for cellobiose were prepared with B3LYP density functional theory. A mixed basis set was used for minimization, followed with 6-31+G(d) single-point calculations, with and without SMD continuum solvation. Different arrangements of the exocyclic groups (3starting geometries) we...

General features of the dissociative recombination of polyatomic molecules

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

Pratt, S. T.; Jungen, Ch.; Schneider, I. F.

We discuss some aspects of a simple expression for the low-energy dissociative recombination cross section that applies when the recombination process is dominated by the indirect mechanism. In most previous applications, this expression has been applied to capture into vibrationally excited Rydberg states with the assumption that capture is always followed by prompt dissociation. Here we consider the dissociative recombination of larger polyatomic ions and electrons. More specifically, we consider capture into electronically core-excited Rydberg states, and begin to assess its potential importance for larger systems.

General features of the dissociative recombination of polyatomic molecules

DOE PAGES

Pratt, S. T.; Jungen, Ch.; Schneider, I. F.; ...

2015-01-29

We discuss some aspects of a simple expression for the low-energy dissociative recombination cross section that applies when the recombination process is dominated by the indirect mechanism. In most previous applications, this expression has been applied to capture into vibrationally excited Rydberg states with the assumption that capture is always followed by prompt dissociation. Here we consider the dissociative recombination of larger polyatomic ions and electrons. More specifically, we consider capture into electronically core-excited Rydberg states, and begin to assess its potential importance for larger systems.

Electron impact excitation of methane

NASA Technical Reports Server (NTRS)

Vuskovic, L.; Trajmar, S.

1983-01-01

A crossed molecular beam-electron beam apparatus was employed to examine the excitation cross-sections of CH4. Attention was given to 20, 30, and 200 eV impact energies at angles from 8-130 deg. Spectra were obtained in the elastic and inelastic realms as well as in the ionization continuum in the 12.99-15.0 eV energy-loss range. Differential cross-sections were also determined. The results are useful for modeling the behavior of CH4 in planetary atmospheres.

Differential Mobility Spectrometry: Preliminary Findings on Determination of Fundamental Constants

NASA Technical Reports Server (NTRS)

Limero, Thomas; Cheng, Patti; Boyd, John

2007-01-01

The electron capture detector (ECD) has been used for 40+ years (1) to derive fundamental constants such as a compound's electron affinity. Given this historical perspective, it is not surprising that differential mobility spectrometry (DMS) might be used in a like manner. This paper will present data from a gas chromatography (GC)-DMS instrument that illustrates the potential capability of this device to derive fundamental constants for electron-capturing compounds. Potential energy curves will be used to provide possible explanation of the data.

Reduction of the ionization energy for 1s-electrons in dense aluminum plasmas

NASA Astrophysics Data System (ADS)

Lin, C.; Reinholz, H.; Röpke, G.

2017-02-01

The properties of a bound multi-electron system immersed in a plasma environment are strongly modified by the surrounding plasma. In particular, the modification of the ionization energy is described by the electronic self-energy within the framework of the quantum statistical theory. We present the energy shift of the eigenstates and the lowering of the continuum edge of free electrons in a plasma. The reduction of the ionization potential is determined by their difference. This ionization potential depression for the 1s-levels in dense aluminum plasmas is calculated. Comparisons with other theories and the experimental data are shown for aluminum plasma at solid density 2.7 g/cm3.

Enhanced Ionization of Embedded Clusters by Electron-Transfer-Mediated Decay in Helium Nanodroplets.

PubMed

LaForge, A C; Stumpf, V; Gokhberg, K; von Vangerow, J; Stienkemeier, F; Kryzhevoi, N V; O'Keeffe, P; Ciavardini, A; Krishnan, S R; Coreno, M; Prince, K C; Richter, R; Moshammer, R; Pfeifer, T; Cederbaum, L S; Mudrich, M

2016-05-20

We report the observation of electron-transfer-mediated decay (ETMD) involving magnesium (Mg) clusters embedded in helium (He) nanodroplets. ETMD is initiated by the ionization of He followed by removal of two electrons from the Mg clusters of which one is transferred to the He ion while the other electron is emitted into the continuum. The process is shown to be the dominant ionization mechanism for embedded clusters for photon energies above the ionization potential of He. For Mg clusters larger than five atoms we observe stable doubly ionized clusters. Thus, ETMD provides an efficient pathway to the formation of doubly ionized cold species in doped nanodroplets.

Kinetic limit of heterogeneous melting in metals.

PubMed

Ivanov, Dmitriy S; Zhigilei, Leonid V

2007-05-11

The velocity and nanoscale shape of the melting front are investigated in a model that combines the molecular dynamics method with a continuum description of the electron heat conduction and electron-phonon coupling. The velocity of the melting front is strongly affected by the local drop of the lattice temperature, defined by the kinetic balance between the transfer of thermal energy to the latent heat of melting, the electron heat conduction from the overheated solid, and the electron-phonon coupling. The maximum velocity of the melting front is found to be below 3% of the room temperature speed of sound in the crystal, suggesting a limited contribution of heterogeneous melting under conditions of fast heating.

Electron capture and excitation processes in H+-H collisions in dense quantum plasmas

NASA Astrophysics Data System (ADS)

Jakimovski, D.; Markovska, N.; Janev, R. K.

2016-10-01

Electron capture and excitation processes in proton-hydrogen atom collisions taking place in dense quantum plasmas are studied by employing the two-centre atomic orbital close-coupling (TC-AOCC) method. The Debye-Hückel cosine (DHC) potential is used to describe the plasma screening effects on the Coulomb interaction between charged particles. The properties of a hydrogen atom with DHC potential are investigated as a function of the screening strength of the potential. It is found that the decrease in binding energy of nl levels with increasing screening strength is considerably faster than in the case of the Debye-Hückel (DH) screening potential, appropriate for description of charged particle interactions in weakly coupled classical plasmas. This results in a reduction in the number of bound states in the DHC potential with respect to that in the DH potential for the same plasma screening strength, and is reflected in the dynamics of excitation and electron capture processes for the two screened potentials. The TC-AOCC cross sections for total and state-selective electron capture and excitation cross sections with the DHC potential are calculated for a number of representative screening strengths in the 1-300 keV energy range and compared with those for the DH and pure Coulomb potential. The total capture cross sections for a selected number of screening strengths are compared with the available results from classical trajectory Monte Carlo calculations.

The Role of Inverse Compton Scattering in Solar Coronal Hard X-Ray and γ-Ray Sources

NASA Astrophysics Data System (ADS)

Chen, Bin; Bastian, T. S.

2012-05-01

Coronal hard X-ray (HXR) and continuum γ-ray sources associated with the impulsive phase of solar flares have been the subject of renewed interest in recent years. They have been interpreted in terms of thin-target, non-thermal bremsstrahlung emission. This interpretation has led to rather extreme physical requirements in some cases. For example, in one case, essentially all of the electrons in the source must be accelerated to non-thermal energies to account for the coronal HXR source. In other cases, the extremely hard photon spectra of the coronal continuum γ-ray emission suggest that the low-energy cutoff of the electron energy distribution lies in the MeV energy range. Here, we consider the role of inverse Compton scattering (ICS) as an alternate emission mechanism in both the ultra- and mildly relativistic regimes. It is known that relativistic electrons are produced during powerful flares; these are capable of upscattering soft photospheric photons to HXR and γ-ray energies. Previously overlooked is the fact that mildly relativistic electrons, generally produced in much greater numbers in flares of all sizes, can upscatter extreme-ultraviolet/soft X-ray photons to HXR energies. We also explore ICS on anisotropic electron distributions and show that the resulting emission can be significantly enhanced over an isotropic electron distribution for favorable viewing geometries. We briefly review results from bremsstrahlung emission and reconsider circumstances under which non-thermal bremsstrahlung or ICS would be favored. Finally, we consider a selection of coronal HXR and γ-ray events and find that in some cases the ICS is a viable alternative emission mechanism.

Spectropolarimetric Observations of Solar Noise Storms at Low Frequencies

NASA Astrophysics Data System (ADS)

Mugundhan, V.; Ramesh, R.; Kathiravan, C.; Gireesh, G. V. S.; Hegde, Aathira

2018-03-01

A new high-resolution radio spectropolarimeter instrument operating in the frequency range of 15 - 85 MHz has recently been commissioned at the Radio Astronomy Field Station of the Indian Institute of Astrophysics at Gauribidanur, 100 km north of Bangalore, India. We describe the design and construction of this instrument. We present observations of a solar radio noise storm associated with Active Region (AR) 12567 in the frequency range of {≈} 15 - 85 MHz during 18 and 19 July 2016, observed using this instrument in the meridian-transit mode. This is the first report that we are aware of in which both the burst and continuum properties are derived simultaneously. Spectral indices and degree of polarization of both the continuum radiation and bursts are estimated. It is found that i) Type I storm bursts have a spectral index of {≈} {+}3.5, ii) the spectral index of the background continuum is ≈+2.9, iii) the transition frequency between Type I and Type III storms occurs at ≈55 MHz, iv) Type III bursts have an average spectral index of ≈-2.7, v) the spectral index of the Type III continuum is ≈-1.6, and vi) the degree of circular polarization of all Type I (Type III) bursts is ≈90% (30%). The results obtained here indicate that the continuum emission is due to bursts occurring in rapid succession. We find that the derived parameters for Type I bursts are consistent with suprathermal electron acceleration theory and those of Type III favor fundamental plasma emission.

Examining Authenticity: An Initial Exploration of the Suitability of Handwritten Electronic Signatures.

PubMed

Heckeroth, J; Boywitt, C D

2017-06-01

Considering the increasing relevance of handwritten electronically captured signatures, we evaluated the ability of forensic handwriting examiners (FHEs) to distinguish between authentic and simulated electronic signatures. Sixty-six professional FHEs examined the authenticity of electronic signatures captured with software by signotec on a smartphone Galaxy Note 4 by Samsung and signatures made with a ballpoint pen on paper (conventional signatures). In addition, we experimentally varied the name ("J. König" vs. "A. Zaiser") and the status (authentic vs. simulated) of the signatures in question. FHEs' conclusions about the authenticity did not show a statistically significant general difference between electronic and conventional signatures. Furthermore, no significant discrepancies between electronic and conventional signatures were found with regard to other important aspects of the authenticity examination such as questioned signatures' graphic information content, the suitability of the provided sample signatures, the necessity of further examinations and the levels of difficulty of the cases under examination. Thus, this study did not reveal any indications that electronic signatures captured with software by signotec on a Galaxy Note 4 are less well suited than conventional signatures for the examination of authenticity, precluding potential technical problems concerning the integrity of electronic signatures. Copyright © 2017 Elsevier B.V. All rights reserved.

Electron emission from transfer ionization reaction in 30 keV amu‑1 He 2+ on Ar collision

NASA Astrophysics Data System (ADS)

Amaya-Tapia, A.; Antillón, A.; Estrada, C. D.

2018-06-01

A model is presented that describes the transfer ionization process in H{e}2++Ar collision at a projectile energy of 30 keV amu‑1. It is based on a semiclassical independent-particle close-coupling method that yields a reasonable agreement between calculated and experimental values of the total single-ionization and single-capture cross sections. It is found that the transfer ionization reaction is predominantly carried out through simultaneous capture and ionization, rather than by sequential processes. The transfer-ionization differential cross section in energy that is obtained satisfactorily reproduces the global behavior of the experimental data. Additionally, the probabilities of capture and ionization as function of the impact parameter for H{e}2++A{r}+ and H{e}++A{r}+ collisions are calculated, as far as we know, for the first time. The results suggest that the model captures essential elements that describe the two-electron transfer ionization process and could be applied to systems and processes of two electrons.

IRIS, Hinode, SDO, and RHESSI Observations of a White Light Flare Produced Directly by Nonthermal Electrons

NASA Astrophysics Data System (ADS)

Lee, Kyoung-Sun; Imada, Shinsuke; Watanabe, Kyoko; Bamba, Yumi; Brooks, David H.

2017-02-01

An X1.6 flare occurred in active region AR 12192 on 2014 October 22 at 14:02 UT and was observed by Hinode, IRIS, SDO, and RHESSI. We analyze a bright kernel that produces a white light (WL) flare with continuum enhancement and a hard X-ray (HXR) peak. Taking advantage of the spectroscopic observations of IRIS and Hinode/EIS, we measure the temporal variation of the plasma properties in the bright kernel in the chromosphere and corona. We find that explosive evaporation was observed when the WL emission occurred, even though the intensity enhancement in hotter lines is quite weak. The temporal correlation of the WL emission, HXR peak, and evaporation flows indicates that the WL emission was produced by accelerated electrons. To understand the WL emission process, we calculated the energy flux deposited by non-thermal electrons (observed by RHESSI) and compared it to the dissipated energy estimated from a chromospheric line (Mg II triplet) observed by IRIS. The deposited energy flux from the non-thermal electrons is about (3-7.7) × 1010 erg cm-2 s-1 for a given low-energy cutoff of 30-40 keV, assuming the thick-target model. The energy flux estimated from the changes in temperature in the chromosphere measured using the Mg II subordinate line is about (4.6-6.7) × 109 erg cm-2 s-1: ˜6%-22% of the deposited energy. This comparison of estimated energy fluxes implies that the continuum enhancement was directly produced by the non-thermal electrons.

EVALUATION OF N-METHYL-N-TERT-BUTYLDIMETHYLSILYLTRIFLUOROACETAMIDE FOR ENVIRONMENTAL ANALYSIS UNDER BOTH EIMS AND ELECTRON CAPTURE NICIMS CONDITIONS AND COMPARISON TO TRIMETHYLSILYL REAGENTS UNDER EIMS

EPA Science Inventory

Sewage effluent was analyzed for 3,5,6-trichloropyridinol (TCP) by extracting one liter of water using liquid-liquid extraction and determined by GC/MS operated in the negative ion chemical ionization (electron capture) mode, TCP is the major metabolite of the commonly used insec...

Hubble Space Telescope photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-04

S61-E-008 (4 Dec 1993) --- This view of the Earth-orbiting Hubble Space Telescope (HST) was photographed with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. This view was taken during rendezvous operations. Endeavour's crew captured the HST on December 4, 1993 in order to service the telescope. Over a period of five days, four of the crew members will work in alternating pairs outside Endeavour's shirt sleeve environment. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

Electronic Still Camera image of Astronaut Claude Nicollier working with RMS

NASA Image and Video Library

1993-12-05

S61-E-006 (5 Dec 1993) --- The robot arm controlling work of Swiss scientist Claude Nicollier was photographed with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. With the mission specialist's assistance, Endeavour's crew captured the Hubble Space Telescope (HST) on December 4, 1993. Four of the seven crew members will work in alternating pairs outside Endeavour's shirt sleeve environment to service the giant telescope. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

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

Marenich, Aleksandr; Cramer, Christopher J; Truhlar, Donald G

2009-04-30

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the “D” stands for “density” to denote that the full solute electron density is used without defining partial atomic charges. “Continuum” denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute-solvent boundary. SMD is a universal solvation model, where “universal” denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which amore » few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonhomogeneous Poisson equation for electrostatics in terms of the integral-equation-formalism polarizable continuum model (IEF-PCM). The cavities for the bulk electrostatic calculation are defined by superpositions of nuclear-centered spheres. The second component is called the cavity-dispersion-solvent-structure term and is the contribution arising from short-range interactions between the solute and solvent molecules in the first solvation shell. This contribution is a sum of terms that are proportional (with geometry-dependent proportionality constants called atomic surface tensions) to the solvent-accessible surface areas of the individual atoms of the solute. The SMD model has been parametrized with a training set of 2821 solvation data including 112 aqueous ionic solvation free energies, 220 solvation free energies for 166 ions in acetonitrile, methanol, and dimethyl sulfoxide, 2346 solvation free energies for 318 neutral solutes in 91 solvents (90 nonaqueous organic solvents and water), and 143 transfer free energies for 93 neutral solutes between water and 15 organic solvents. The elements present in the solutes are H, C, N, O, F, Si, P, S, Cl, and Br. The SMD model employs a single set of parameters (intrinsic atomic Coulomb radii and atomic surface tension coefficients) optimized over six electronic structure methods: M05-2X/MIDI!6D, M05-2X/6-31G*, M05-2X/6-31+G**, M05-2X/cc-pVTZ, B3LYP/6-31G*, and HF/6-31G*. Although the SMD model has been parametrized using the IEF-PCM protocol for bulk electrostatics, it may also be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space. This includes, for example, the conductor-like screening algorithm. With the 6-31G* basis set, the SMD model achieves mean unsigned errors of 0.6-1.0 kcal/mol in the solvation free energies of tested neutrals and mean unsigned errors of 4 kcal/mol on average for ions with either Gaussian03 or GAMESS.« less

Continuum damage modeling and simulation of hierarchical dental enamel

NASA Astrophysics Data System (ADS)

Ma, Songyun; Scheider, Ingo; Bargmann, Swantje

2016-05-01

Dental enamel exhibits high fracture toughness and stiffness due to a complex hierarchical and graded microstructure, optimally organized from nano- to macro-scale. In this study, a 3D representative volume element (RVE) model is adopted to study the deformation and damage behavior of the fibrous microstructure. A continuum damage mechanics model coupled to hyperelasticity is developed for modeling the initiation and evolution of damage in the mineral fibers as well as protein matrix. Moreover, debonding of the interface between mineral fiber and protein is captured by employing a cohesive zone model. The dependence of the failure mechanism on the aspect ratio of the mineral fibers is investigated. In addition, the effect of the interface strength on the damage behavior is studied with respect to geometric features of enamel. Further, the effect of an initial flaw on the overall mechanical properties is analyzed to understand the superior damage tolerance of dental enamel. The simulation results are validated by comparison to experimental data from micro-cantilever beam testing at two hierarchical levels. The transition of the failure mechanism at different hierarchical levels is also well reproduced in the simulations.

A continuum mechanics constitutive framework for transverse isotropic soft tissues

NASA Astrophysics Data System (ADS)

Garcia-Gonzalez, D.; Jérusalem, A.; Garzon-Hernandez, S.; Zaera, R.; Arias, A.

2018-03-01

In this work, a continuum constitutive framework for the mechanical modelling of soft tissues that incorporates strain rate and temperature dependencies as well as the transverse isotropy arising from fibres embedded into a soft matrix is developed. The constitutive formulation is based on a Helmholtz free energy function decoupled into the contribution of a viscous-hyperelastic matrix and the contribution of fibres introducing dispersion dependent transverse isotropy. The proposed framework considers finite deformation kinematics, is thermodynamically consistent and allows for the particularisation of the energy potentials and flow equations of each constitutive branch. In this regard, the approach developed herein provides the basis on which specific constitutive models can be potentially formulated for a wide variety of soft tissues. To illustrate this versatility, the constitutive framework is particularised here for animal and human white matter and skin, for which constitutive models are provided. In both cases, different energy functions are considered: Neo-Hookean, Gent and Ogden. Finally, the ability of the approach at capturing the experimental behaviour of the two soft tissues is confirmed.

The clinical nurse leader: prepared for an era of healthcare reform.

PubMed

Jeffers, Brenda Recchia; Astroth, Kim S

2013-01-01

Passage of the 2010 Patient Protection and Affordable Care Act will require change in the healthcare systems. The clinical nurse leader must be prepared to lead and shape the changing environment to achieve maximum outcomes for patients and families. Movement toward integrated care delivery across the care continuum, the transition of the Centers for Medicare & Medicaid Services to a value-based funding model, and accountability for high-quality, cost-effective care are just some of the drivers of this new integrated healthcare system. Reimbursement models that reward those health systems that are able to meet benchmark performance standards will result in major shifts in how health systems operate. Expertise in care coordination across the healthcare continuum is essential for maximum reimbursement. Payment for value instead of volume delivered is a major reimbursement transition coming to the acute care setting, necessitating increased attention to mining data necessary to capture quality patient outcomes for maximum reimbursement. The clinical nurse leader is ideally suited to function within these integrated systems of the future, and possesses the skills needed to assist healthcare systems to meet this challenge. © 2013 Wiley Periodicals, Inc.

Diffusion of multiple species with excluded-volume effects.

PubMed

Bruna, Maria; Chapman, S Jonathan

2012-11-28

Stochastic models of diffusion with excluded-volume effects are used to model many biological and physical systems at a discrete level. The average properties of the population may be described by a continuum model based on partial differential equations. In this paper we consider multiple interacting subpopulations/species and study how the inter-species competition emerges at the population level. Each individual is described as a finite-size hard core interacting particle undergoing brownian motion. The link between the discrete stochastic equations of motion and the continuum model is considered systematically using the method of matched asymptotic expansions. The system for two species leads to a nonlinear cross-diffusion system for each subpopulation, which captures the enhancement of the effective diffusion rate due to excluded-volume interactions between particles of the same species, and the diminishment due to particles of the other species. This model can explain two alternative notions of the diffusion coefficient that are often confounded, namely collective diffusion and self-diffusion. Simulations of the discrete system show good agreement with the analytic results.

First-principles simulations of doping-dependent mesoscale screening of adatoms in graphene

NASA Astrophysics Data System (ADS)

Mostofi, Arash; Corsetti, Fabiano; Wong, Dillon; Crommie, Michael; Lischner, Johannes

Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of 2D materials. Understanding and predicting this phenomenon from theory is challenging because of the need to capture both the local chemistry of the adsorbate-substrate interaction and its complex interplay with the long-range screening response of the substrate. To address this challenge, we have developed a first-principles multi-scale approach that combines linear-scaling density-functional theory, continuum screening theory and large-scale tight-binding simulations. Focussing on the case of a calcium adatom on graphene, we draw comparison between the effect of (i) non-linearity, (ii) intraband and interband transitions, and (iii) the exchange-correlation potential, thus providing insight into the relative importance of these different factors on the screening response. We also determine the charge transfer from the adatom to the graphene substrate (the key parameter used in continuum screening models), showing it to be significantly larger than previous estimates. AM and FC acknowledge support of the EPSRC under Grant EP/J015059/1, and JL under Grant EP/N005244/1.

THMC Modeling of EGS Reservoirs -- Continuum through Discontinuum Representations. Capturing Reservoir Stimulation, Evolution and Induced Seismicity

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

Elsworth, Derek; Izadi, Ghazal; Gan, Quan

This work has investigated the roles of effective stress induced by changes in fluid pressure, temperature and chemistry in contributing to the evolution of permeability and induced seismicity in geothermal reservoirs. This work has developed continuum models [1] to represent the progress or seismicity during both stimulation [2] and production [3]. These methods have been used to resolve anomalous observations of induced seismicity at the Newberry Volcano demonstration project [4] through the application of modeling and experimentation. Later work then focuses on the occurrence of late stage seismicity induced by thermal stresses [5] including the codifying of the timing andmore » severity of such responses [6]. Furthermore, mechanistic linkages between observed seismicity and the evolution of permeability have been developed using data from the Newberry project [7] and benchmarked against field injection experiments. Finally, discontinuum models [8] incorporating the roles of discrete fracture networks have been applied to represent stimulation and then thermal recovery for new arrangements of geothermal wells incorporating the development of flow manifolds [9] in order to increase thermal output and longevity in EGS systems.« less

A local quasicontinuum method for 3D multilattice crystalline materials: Application to shape-memory alloys

NASA Astrophysics Data System (ADS)

Sorkin, V.; Elliott, R. S.; Tadmor, E. B.

2014-07-01

The quasicontinuum (QC) method, in its local (continuum) limit, is applied to materials with a multilattice crystal structure. Cauchy-Born (CB) kinematics, which accounts for the shifts of the crystal motif, is used to relate atomic motions to continuum deformation gradients. To avoid failures of CB kinematics, QC is augmented with a phonon stability analysis that detects lattice period extensions and identifies the minimum required periodic cell size. This approach is referred to as Cascading Cauchy-Born kinematics (CCB). In this paper, the method is described and developed. It is then used, along with an effective interaction potential (EIP) model for shape-memory alloys, to simulate the shape-memory effect and pseudoelasticity in a finite specimen. The results of these simulations show that (i) the CCB methodology is an essential tool that is required in order for QC-type simulations to correctly capture the first-order phase transitions responsible for these material behaviors, and (ii) that the EIP model adopted in this work coupled with the QC/CCB methodology is capable of predicting the characteristic behavior found in shape-memory alloys.

A Continuum Model for the Effect of Dynamic Recrystallization on the Stress⁻Strain Response.

PubMed

Kooiker, H; Perdahcıoğlu, E S; van den Boogaard, A H

2018-05-22

Austenitic Stainless Steels and High-Strength Low-Alloy (HSLA) steels show significant dynamic recovery and dynamic recrystallization (DRX) during hot forming. In order to design optimal and safe hot-formed products, a good understanding and constitutive description of the material behavior is vital. A new continuum model is presented and validated on a wide range of deformation conditions including high strain rate deformation. The model is presented in rate form to allow for the prediction of material behavior in transient process conditions. The proposed model is capable of accurately describing the stress⁻strain behavior of AISI 316LN in hot forming conditions, also the high strain rate DRX-induced softening observed during hot torsion of HSLA is accurately predicted. It is shown that the increase in recrystallization rate at high strain rates observed in experiments can be captured by including the elastic energy due to the dynamic stress in the driving pressure for recrystallization. Furthermore, the predicted resulting grain sizes follow the power-law dependence with steady state stress that is often reported in literature and the evolution during hot deformation shows the expected trend.

Collecting verbal autopsies: improving and streamlining data collection processes using electronic tablets.

PubMed

Flaxman, Abraham D; Stewart, Andrea; Joseph, Jonathan C; Alam, Nurul; Alam, Sayed Saidul; Chowdhury, Hafizur; Mooney, Meghan D; Rampatige, Rasika; Remolador, Hazel; Sanvictores, Diozele; Serina, Peter T; Streatfield, Peter Kim; Tallo, Veronica; Murray, Christopher J L; Hernandez, Bernardo; Lopez, Alan D; Riley, Ian Douglas

2018-02-01

There is increasing interest in using verbal autopsy to produce nationally representative population-level estimates of causes of death. However, the burden of processing a large quantity of surveys collected with paper and pencil has been a barrier to scaling up verbal autopsy surveillance. Direct electronic data capture has been used in other large-scale surveys and can be used in verbal autopsy as well, to reduce time and cost of going from collected data to actionable information. We collected verbal autopsy interviews using paper and pencil and using electronic tablets at two sites, and measured the cost and time required to process the surveys for analysis. From these cost and time data, we extrapolated costs associated with conducting large-scale surveillance with verbal autopsy. We found that the median time between data collection and data entry for surveys collected on paper and pencil was approximately 3 months. For surveys collected on electronic tablets, this was less than 2 days. For small-scale surveys, we found that the upfront costs of purchasing electronic tablets was the primary cost and resulted in a higher total cost. For large-scale surveys, the costs associated with data entry exceeded the cost of the tablets, so electronic data capture provides both a quicker and cheaper method of data collection. As countries increase verbal autopsy surveillance, it is important to consider the best way to design sustainable systems for data collection. Electronic data capture has the potential to greatly reduce the time and costs associated with data collection. For long-term, large-scale surveillance required by national vital statistical systems, electronic data capture reduces costs and allows data to be available sooner.

Considerations for use of dental photography and electronic media in dental education and clinical practice.

PubMed

Stieber, Jane C; Nelson, Travis; Huebner, Colleen E

2015-04-01

Photography and electronic media are indispensable tools for dental education and clinical practice. Although previous research has focused on privacy issues and general strategies to protect patient privacy when sharing clinical photographs for educational purposes, there are no published recommendations for developing a functional, privacy-compliant institutional framework for the capture, storage, transfer, and use of clinical photographs and other electronic media. The aims of this study were to research patient rights relating to electronic media and propose a framework for the use of patient media in education and clinical care. After a review of the relevant literature and consultation with the University of Washington's director of privacy and compliance and assistant attorney general, the researchers developed a privacy-compliant framework to ensure appropriate capture, storage, transfer, and use of clinical photography and electronic media. A four-part framework was created to guide the use of patient media that reflects considerations of patient autonomy and privacy, informed consent, capture and storage of media, and its transfer, use, and display. The best practices proposed for capture, storage, transfer, and use of clinical photographs and electronic media adhere to the health care code of ethics (based on patient autonomy, nonmaleficence, beneficence, justice, and veracity), which is most effectively upheld by a practical framework designed to protect patients and limit institutional liability. Educators have the opportunity and duty to convey these principles to students who will become the next generation of dentists, researchers, and educators.

Strategies for achieving sustained competitive advantage.

PubMed

Schlosser, J R

1987-06-01

Sound strategic planning, even in the midst of unprecedented uncertainty and turmoil, is a critical element of every successful health care organization's action plan. The author examines how one organization has responded to the changing demands of the marketplace and a dramatically changed reimbursement system through appropriate strategic planning, selective downsizing on certain fronts and new product development expansion on others. The result is an organization molded to the new environment. It is no longer based on an illness-model hospital but rather focuses on a vertically integrated multi-health cluster intent on capturing market share by providing a single source continuum of health care.

Continuum kinetic methods for analyzing wave physics and distribution function dynamics in the turbulence dissipation challenge

NASA Astrophysics Data System (ADS)

Juno, J.; Hakim, A.; TenBarge, J.; Dorland, W.

2015-12-01

We present for the first time results for the turbulence dissipation challenge, with specific focus on the linear wave portion of the challenge, using a variety of continuum kinetic models: hybrid Vlasov-Maxwell, gyrokinetic, and full Vlasov-Maxwell. As one of the goals of the wave problem as it is outlined is to identify how well various models capture linear physics, we compare our results to linear Vlasov and gyrokinetic theory. Preliminary gyrokinetic results match linear theory extremely well due to the geometry of the problem, which eliminates the dominant nonlinearity. With the non-reduced models, we explore how the subdominant nonlinearities manifest and affect the evolution of the turbulence and the energy budget. We also take advantage of employing continuum methods to study the dynamics of the distribution function, with particular emphasis on the full Vlasov results where a basic collision operator has been implemented. As the community prepares for the next stage of the turbulence dissipation challenge, where we hope to do large 3D simulations to inform the next generation of observational missions such as THOR (Turbulence Heating ObserveR), we argue for the consideration of hybrid Vlasov and full Vlasov as candidate models for these critical simulations. With the use of modern numerical algorithms, we demonstrate the competitiveness of our code with traditional particle-in-cell algorithms, with a clear plan for continued improvements and optimizations to further strengthen the code's viability as an option for the next stage of the challenge.

Extreme AGN Captured in a Low State by XMM-Newton and NuSTAR

NASA Astrophysics Data System (ADS)

Frederick, Sara; Kara, Erin; Reynolds, Christopher S.

2018-01-01

The most variable active galactic nuclei (AGN), taken together, are a compelling wellspring of interesting accretion-related phenomena and can exhibit dramatic variability in the X-ray band down to timescales of a few minutes. We present the exemplifying case study of 1H 1934-063 (z = 0.0102), a narrow-line Seyfert I (NLS1) that is among the most variable AGN ever observed with XMM-Newton. We present spectroscopic and temporal analyses of a concurrent XMM-Newton and NuSTAR 120 ks observation, during which the source exhibited a steep (factor of 1.5) plummet and subsequent full recovery of flux that we explore in detail. Combined spectral and timing results point to a dramatic change in the continuum on timescales as short as a few ks. Similar to other highly variable Seyfert 1s, this AGN is X-ray bright and displays strong reflection spectral features. We find agreement with a change in the continuum, and we rule out absorption as the cause for this dramatic variability that is observed even at NuSTAR energies. We compare measurements from detailed time-resolved spectral fitting with Fourier-based timing results to constrain coronal geometry, dynamics, and emission/absorption processes dictating the nature of this variability. We also announce the discovery of a Fe-K time lag between the hard X-ray continuum emission (1-4 keV) and relativistically-blurred reprocessing by the inner accretion flow (0.3-1 keV).

SALT long-slit spectroscopy of CTS C30.10: two-component Mg II line

NASA Astrophysics Data System (ADS)

Modzelewska, J.; Czerny, B.; Hryniewicz, K.; Bilicki, M.; Krupa, M.; Świȩtoń, A.; Pych, W.; Udalski, A.; Adhikari, T. P.; Petrogalli, F.

2014-10-01

Context. Quasars can be used as a complementary tool to SN Ia to probe the distribution of dark energy in the Universe by measuring the time delay of the emission line with respect to the continuum. The understanding of the Mg II emission line structure is important for cosmological application and for the black hole mass measurements of intermediate redshift quasars. Aims: Knowing the shape of Mg II line and its variability allows for identifying which part of the line should be used to measure the time delay and the black hole mass. We thus aim at determining the structure and the variability of the Mg II line, as well as the underlying Fe II pseudo-continuum. Methods: We performed five spectroscopic observations of a quasar CTS C30.10 (z = 0.9000) with the SALT telescope between December 2012 and March 2014, and we studied the variations in the spectral shape in the 2700 Å-2900 Å rest frame. Results: We show that the Mg II line in this source consists of two kinematic components, which makes the source representative of type B quasars. Both components were modeled well with a Lorentzian shape, and they vary in a similar way. The Fe II contribution seems to be related only to the first (blue) Mg II component. Broad band spectral fitting instead favor the use of the whole line profile. The contribution of the narrow line region to Mg II is very low, below 2%. The Mg II variability is lower than the variability of the continuum, which is consistent with the simple reprocessing scenario. The variability level of CTS C30.10 and the measurement accuracy of the line and continuum is high enough to expect that further monitoring will allow the time delay between the Mg II line and continuum to be measured. Based on observations made with the Southern African Large Telescope (SALT) under program 2012-2-POL-003 and 2013-1-POL-RSA-002 (PI: B. Czerny).Spectra shown in Figs. 3 and 4 are only available in electronic form at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/570/A53Table 1 is available in electronic form at http://www.aanda.org

Dynamics of the cascade capture of electrons by charged donors in GaAs and InP

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

Aleshkin, V. Ya., E-mail: aleshkin@ipmras.ru; Gavrilenko, L. V.

2016-08-15

The times for the cascade capture of an electron by a charged impurity have been calculated for pulsed and stationary excitations of impurity photoconductivity in GaAs and InP. The characteristic capture times under pulsed and continuous excitations are shown to differ noticeably both from each other and from the value given by the Abakumov–Perel–Yassievich formula for a charged impurity concentration greater than 10{sup 10} cm{sup –3}. The cause of this difference has been established. The Abakumov–Perel–Yassievich formula for the cascade capture cross section in the case of stationary excitation has been generalized. The dependences of the cascade capture rate onmore » the charged impurity concentration in GaAs and InP have been found for three temperatures in the case of pulsed excitation.« less

77 FR 72865 - Announcement of Requirements and Registration for “Mobilizing Data for Pressure Ulcer Prevention...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-06

...'s electronic documentation systems require nurses to enter oversimplified text narratives or check... the healthcare continuum while reducing health care costs. A mobile health app would support nurses... appropriate nursing knowledge, nurses achieve the ability to track changes in patient status and to exchange...

(e, 2e) simple ionization of {{\\rm{H}}}_{3}^{+} by fast electron impact: use of triangular three-center continuum and bound state wave functions

NASA Astrophysics Data System (ADS)

Obeid, S.; Chuluunbaatar, O.; Joulakian, B. B.

2017-07-01

The variation of the multiply differential cross section of the (e, 2e) simple ionization of {{{H}}}3+, with the incident and ejection energy values, as well as the directions of the ejected and scattered electrons, is studied. The calculations have been performed in the frame of the perturbative first Born procedure, which has required the development of equilateral triangular three center bound and continuum state wave functions. The results explore the optimal conditions and the particularities of the triangular targets, such as the appearance of interference patterns in the variation of the four fold differential cross section (FDCS) with the scattering angle for a fixed orientation of the molecule. The comparison between the results obtained by two H3 + ground wave functions, with and without a correlation term r 12, shows that the effect of correlation on the magnitude of the triple differential cross section is not large, but it produces some modification in the structure of the FDCS.

Convoluted Quasi Sturmian basis for the two-electron continuum

NASA Astrophysics Data System (ADS)

Ancarani, Lorenzo Ugo; Zaytsev, A. S.; Zaytsev, S. A.

2016-09-01

In the construction of solutions for the Coulomb three-body scattering problem one encounters a series of mathematical and numerical difficulties, one of which are the cumbersome boundary conditions the wave function should obey. We propose to describe a Coulomb three-body system continuum with a set of two-particle functions, named Convoluted Quasi Sturmian (CQS) in. They are built using recently introduced Quasi Sturmian (QS) functions which have the merit of possessing a closed form. Unlike a simple product of two one-particle functions, by construction, the CQS functions look asymptotically like a six-dimensional outgoing spherical wave. The proposed CQS basis is tested through the study of the double ionization of helium by high-energy electron impact in the framework of the Temkin-Poet model. An adequate logarithmic-like phase factor is further included in order to take into account the Coulomb interelectronic interaction and formally build the correct asymptotic behavior when all interparticle distances are large. With such a phase-factor (that can be easily extended to take into account higher partial waves) rapid convergence of the expansion can be obtained.

Microscopic approach based on a multiscale algebraic version of the resonating group model for radiative capture reactions

NASA Astrophysics Data System (ADS)

Solovyev, Alexander S.; Igashov, Sergey Yu.

2017-12-01

A microscopic approach to description of radiative capture reactions based on a multiscale algebraic version of the resonating group model is developed. The main idea of the approach is to expand wave functions of discrete spectrum and continuum for a nuclear system over different bases of the algebraic version of the resonating group model. These bases differ from each other by values of oscillator radius playing a role of scale parameter. This allows us in a unified way to calculate total and partial cross sections (astrophysical S factors) as well as branching ratio for the radiative capture reaction, to describe phase shifts for the colliding nuclei in the initial channel of the reaction, and at the same time to reproduce breakup thresholds of the final nucleus. The approach is applied to the theoretical study of the mirror 3H(α ,γ )7Li and 3He(α ,γ )7Be reactions, which are of great interest to nuclear astrophysics. The calculated results are compared with existing experimental data and with our previous calculations in the framework of the single-scale algebraic version of the resonating group model.

M Dwarf Flare Continuum Variations on One-second Timescales: Calibrating and Modeling of ULTRACAM Flare Color Indices

NASA Astrophysics Data System (ADS)

Kowalski, Adam F.; Mathioudakis, Mihalis; Hawley, Suzanne L.; Wisniewski, John P.; Dhillon, Vik S.; Marsh, Tom R.; Hilton, Eric J.; Brown, Benjamin P.

2016-04-01

We present a large data set of high-cadence dMe flare light curves obtained with custom continuum filters on the triple-beam, high-speed camera system ULTRACAM. The measurements provide constraints for models of the near-ultraviolet (NUV) and optical continuum spectral evolution on timescales of ≈1 s. We provide a robust interpretation of the flare emission in the ULTRACAM filters using simultaneously obtained low-resolution spectra during two moderate-sized flares in the dM4.5e star YZ CMi. By avoiding the spectral complexity within the broadband Johnson filters, the ULTRACAM filters are shown to characterize bona fide continuum emission in the NUV, blue, and red wavelength regimes. The NUV/blue flux ratio in flares is equivalent to a Balmer jump ratio, and the blue/red flux ratio provides an estimate for the color temperature of the optical continuum emission. We present a new “color-color” relationship for these continuum flux ratios at the peaks of the flares. Using the RADYN and RH codes, we interpret the ULTRACAM filter emission using the dominant emission processes from a radiative-hydrodynamic flare model with a high nonthermal electron beam flux, which explains a hot, T ≈ 104 K, color temperature at blue-to-red optical wavelengths and a small Balmer jump ratio as observed in moderate-sized and large flares alike. We also discuss the high time resolution, high signal-to-noise continuum color variations observed in YZ CMi during a giant flare, which increased the NUV flux from this star by over a factor of 100. Based on observations obtained with the Apache Point Observatory 3.5 m telescope, which is owned and operated by the Astrophysical Research Consortium, based on observations made with the William Herschel Telescope operated on the island of La Palma by the Isaac Newton Group in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofsica de Canarias, and observations, and based on observations made with the ESO Telescopes at the La Silla Paranal Observatory under programme ID 085.D-0501(A).

Experimental Evidence for Quantum Tunneling Time.

PubMed

Camus, Nicolas; Yakaboylu, Enderalp; Fechner, Lutz; Klaiber, Michael; Laux, Martin; Mi, Yonghao; Hatsagortsyan, Karen Z; Pfeifer, Thomas; Keitel, Christoph H; Moshammer, Robert

2017-07-14

The first hundred attoseconds of the electron dynamics during strong field tunneling ionization are investigated. We quantify theoretically how the electron's classical trajectories in the continuum emerge from the tunneling process and test the results with those achieved in parallel from attoclock measurements. An especially high sensitivity on the tunneling barrier is accomplished here by comparing the momentum distributions of two atomic species of slightly deviating atomic potentials (argon and krypton) being ionized under absolutely identical conditions with near-infrared laser pulses (1300 nm). The agreement between experiment and theory provides clear evidence for a nonzero tunneling time delay and a nonvanishing longitudinal momentum of the electron at the "tunnel exit."

Experimental Evidence for Quantum Tunneling Time

NASA Astrophysics Data System (ADS)

Camus, Nicolas; Yakaboylu, Enderalp; Fechner, Lutz; Klaiber, Michael; Laux, Martin; Mi, Yonghao; Hatsagortsyan, Karen Z.; Pfeifer, Thomas; Keitel, Christoph H.; Moshammer, Robert

2017-07-01

The first hundred attoseconds of the electron dynamics during strong field tunneling ionization are investigated. We quantify theoretically how the electron's classical trajectories in the continuum emerge from the tunneling process and test the results with those achieved in parallel from attoclock measurements. An especially high sensitivity on the tunneling barrier is accomplished here by comparing the momentum distributions of two atomic species of slightly deviating atomic potentials (argon and krypton) being ionized under absolutely identical conditions with near-infrared laser pulses (1300 nm). The agreement between experiment and theory provides clear evidence for a nonzero tunneling time delay and a nonvanishing longitudinal momentum of the electron at the "tunnel exit."

The spectrum of the tropical oxygen nightglow observed at 3 A resolution with the Hopkins Ultraviolet Telescope

NASA Technical Reports Server (NTRS)

Feldman, P. D.; Davidsen, A. F.; Blair, W. P.; Bowers, C. W.; Durrance, S. T.; Kriss, G. A.; Ferguson, H. C.; Kimble, R. A.; Long, K. S.

1992-01-01

Ultraviolet spectra of the tropical oxygen nightglow in the range of 830 to 1850 A (in first order) at 3 A resolution were obtained with the Hopkins Ultraviolet Telescope in December 1990. The data are presented which were obtained on a setting celestial target as the zenith angle of the line-of-sight varied from 77 to 95 deg. The dominant features in the spectrum (other than geocoronal hydrogen) are O I 1304 and 1356 and the radiative recombination continuum near 911 A. The continuum is resolved and found to be consistent with an electron temperature in the range 1000-1250 K. The observed ratio of the brightness of O I 1356 to the continuum suggests that O(+)-O(-) mutual neutralization contributes about 40 percent to the 1356 A emission. The dependence of the optically thin emissions on zenith angle is consistent with a simple ionospheric model. Weak O I 989 emission is also detected, but there is no evidence for any similarly produced atomic nitrogen emissions.

Temperature relaxation in supernova remnants, revisited

NASA Technical Reports Server (NTRS)

Itoh, H.

1984-01-01

Some supernova remnants are expanding into a partially neutral medium. The neutral atoms which are engulfed by the fast blast shock are collisionally ionized to eject low-energy secondary electrons. Calculations are conducted of the temperature relaxation through Coulomb collisions among the secondary electrons, the shocked electrons, and the ions, assuming that the three species have Maxwellian velocity distributions. The results are applied to a self-similar blast wave. If the efficiency of collisionless electron heating at the shock front is high in young remnants such as Tycho, the secondary electrons may be much cooler than both the shocked electrons and the ions. In this case, the emergent X-ray continuum spectrum will have a two-temperature, or a power-law, appearance. This effect may have been observed in the bright rim of the remnant of SN 1006.

Introducing electron capture into the unitary-convolution-approximation energy-loss theory at low velocities

NASA Astrophysics Data System (ADS)

Schiwietz, G.; Grande, P. L.

2011-11-01

Recent developments in the theoretical treatment of electronic energy losses of bare and screened ions in gases are presented. Specifically, the unitary-convolution-approximation (UCA) stopping-power model has proven its strengths for the determination of nonequilibrium effects for light as well as heavy projectiles at intermediate to high projectile velocities. The focus of this contribution will be on the UCA and its extension to specific projectile energies far below 100 keV/u, by considering electron-capture contributions at charge-equilibrium conditions.

NGC 3503 and its molecular environment

NASA Astrophysics Data System (ADS)

Duronea, N. U.; Vasquez, J.; Cappa, C. E.; Corti, M.; Arnal, E. M.

2012-01-01

Aims: We present a study of the molecular gas and interstellar dust distribution in the environs of the Hii region NGC 3503 associated with the open cluster Pis 17 with the aim of investigating the spatial distribution of the molecular gas linked to the nebula and achieving a better understanding of the interaction of the nebula and Pis 17 with their molecular environment. Methods: We based our study on 12CO(1-0) observations of a region of ~0.6° in size obtained with the 4-m NANTEN telescope, unpublished radio continuum data at 4800 and 8640 MHz obtained with the ATCA telescope, radio continuum data at 843 MHz obtained from SUMSS, and available IRAS, MSX, IRAC-GLIMPSE, and MIPSGAL images. Results: We found a molecular cloud (Component 1) having a mean velocity of -24.7 km s-1 ,compatible with the velocity of the ionized gas, which is associated with the nebula and its surroundings. Adopting a distance of 2.9 ± 0.4 kpc, the total molecular mass yields (7.6 ± 2.1) × 103M⊙ and density yields 400 ± 240 cm-3. The radio continuum data confirm the existence of an electron density gradient in NGC 3503. The IR emission shows a PDR bordering the higher density regions of the nebula. The spatial distribution of the CO emission shows that the nebula coincides with a molecular clump, and the strongest CO emission peak is located close to the higher electron density region. The more negative velocities of the molecular gas (about -27 km s-1), are coincident with NGC 3503. Candidate young stellar objects (YSOs) were detected toward the Hii region, suggesting that embedded star formation may be occurring in the neighborhood of the nebula. The clear electron density gradient, along with the spatial distribution of the molecular gas and PAHs in the region indicates that NGC 3503 is a blister-type Hii region that has probably undergone a champagne phase.

HST High Gain Antennae photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-04

S61-E-021 (7 Dec 1993) --- This close-up view of one of two High Gain Antennae (HGA) on the Hubble Space Telescope (HST) was photographed with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. Endeavour's crew captured the HST on December 4, 1993 in order to service the telescope over a period of five days. Four of the crew members have been working in alternating pairs outside Endeavour's shirt sleeve environment to service the giant telescope. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

Hubble Space Telescope photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-04

S61-E-001 (4 Dec 1993) --- This medium close-up view of the top portion of the Hubble Space Telescope (HST) was photographed with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. Endeavour's crew captured the HST on December 4, 1993 in order to service the telescope over a period of five days. Four of the crew members will work in alternating pairs outside Endeavour's shirt sleeve environment to service the giant telescope. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

HST Solar Arrays photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-07

S61-E-020 (7 Dec 1993) --- This close-up view of one of two Solar Arrays (SA) on the Hubble Space Telescope (HST) was photographed with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. Endeavour's crew captured the HST on December 4, 1993, in order to service the telescope over a period of five days. Four of the crew members will work in alternating pairs outside Endeavour's shirt sleeve environment to service the giant telescope. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

A Pair Production Telescope for Medium-Energy Gamma-Ray Polarimetry

NASA Technical Reports Server (NTRS)

Hunter, Stanley D.; Bloser, Peter F.; Depaola, Gerardo; Dion, Michael P.; DeNolfo, Georgia A.; Hanu, Andrei; Iparraguirre, Marcos; Legere, Jason; Longo, Francesco; McConnell, Mark L.;

Two-Electron Photoejection of He and H{sup {minus}}

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

Meyer, K.W.; Greene, C.H.; Esry, B.D.

1997-06-01

In order to overcome difficulties in the description of the two-electron continuum problem, we develop a finite element method to treat two-electron escape processes. Two-electron photoejection cross sections are obtained for helium and H{sup {minus}} at photon energies in the range of 79{endash}460 and 14.4{endash}110eV. The H{sup {minus}} double detachment calculations are apparently the first nonperturbative quantum results in this energy range since the pioneering work of Broad and Reinhardt in 1976. Our branching ratio between single and double detachment of H{sup {minus}} peaks at a value 25{percent}{endash}40{percent} higher than the results from that early study. {copyright} {ital 1997} {italmore » The American Physical Society}« less

Isomer depletion as experimental evidence of nuclear excitation by electron capture

NASA Astrophysics Data System (ADS)

Chiara, C. J.; Carroll, J. J.; Carpenter, M. P.; Greene, J. P.; Hartley, D. J.; Janssens, R. V. F.; Lane, G. J.; Marsh, J. C.; Matters, D. A.; Polasik, M.; Rzadkiewicz, J.; Seweryniak, D.; Zhu, S.; Bottoni, S.; Hayes, A. B.; Karamian, S. A.

2018-02-01

The atomic nucleus and its electrons are often thought of as independent systems that are held together in the atom by their mutual attraction. Their interaction, however, leads to other important effects, such as providing an additional decay mode for excited nuclear states, whereby the nucleus releases energy by ejecting an atomic electron instead of by emitting a γ-ray. This ‘internal conversion’ has been known for about a hundred years and can be used to study nuclei and their interaction with their electrons. In the inverse process—nuclear excitation by electron capture (NEEC)—a free electron is captured into an atomic vacancy and can excite the nucleus to a higher-energy state, provided that the kinetic energy of the free electron plus the magnitude of its binding energy once captured matches the nuclear energy difference between the two states. NEEC was predicted in 1976 and has not hitherto been observed. Here we report evidence of NEEC in molybdenum-93 and determine the probability and cross-section for the process in a beam-based experimental scenario. Our results provide a standard for the assessment of theoretical models relevant to NEEC, which predict cross-sections that span many orders of magnitude. The greatest practical effect of the NEEC process may be on the survival of nuclei in stellar environments, in which it could excite isomers (that is, long-lived nuclear states) to shorter-lived states. Such excitations may reduce the abundance of the isotope after its production. This is an example of ‘isomer depletion’, which has been investigated previously through other reactions, but is used here to obtain evidence for NEEC.

Improved search for two-neutrino double electron capture on 124Xe and 126Xe using particle identification in XMASS-I

NASA Astrophysics Data System (ADS)

Xmass Collaboration; Abe, K.; Hiraide, K.; Ichimura, K.; Kishimoto, Y.; Kobayashi, K.; Kobayashi, M.; Moriyama, S.; Nakahata, M.; Norita, T.; Ogawa, H.; Sato, K.; Sekiya, H.; Takachio, O.; Takeda, A.; Tasaka, S.; Yamashita, M.; Yang, B. S.; Kim, N. Y.; Kim, Y. D.; Itow, Y.; Kanzawa, K.; Kegasa, R.; Masuda, K.; Takiya, H.; Fushimi, K.; Kanzaki, G.; Martens, K.; Suzuki, Y.; Xu, B. D.; Fujita, R.; Hosokawa, K.; Miuchi, K.; Oka, N.; Takeuchi, Y.; Kim, Y. H.; Lee, K. B.; Lee, M. K.; Fukuda, Y.; Miyasaka, M.; Nishijima, K.; Nakamura, S.

2018-05-01

We conducted an improved search for the simultaneous capture of two K-shell electrons on the ^{124}Xe and ^{126}Xe nuclei with emission of two neutrinos using 800.0 days of data from the XMASS-I detector. A novel method to discriminate γ-ray/X-ray or double electron capture signals from β-ray background using scintillation time profiles was developed for this search. No significant signal was found when fitting the observed energy spectra with the expected signal and background. Therefore, we set the most stringent lower limits on the half-lives at 2.1 × 10^{22} and 1.9 × 10^{22} years for ^{124}Xe and ^{126}Xe, respectively, with 90% confidence level. These limits improve upon previously reported values by a factor of 4.5.

Radiative-emission analysis in charge-exchange collisions of O6 + with argon, water, and methane

NASA Astrophysics Data System (ADS)

Leung, Anthony C. K.; Kirchner, Tom

2017-04-01

Processes of electron capture followed by Auger and radiative decay were investigated in slow ion-atom and -molecule collisions. A quantum-mechanical analysis which utilizes the basis generator method within an independent electron model was carried out for collisions of O 6 + with Ar, H2O , and CH4 at impact energies of 1.17 and 2.33 keV/amu. At these impact energies, a closure approximation in the spectral representation of the Hamiltonian for molecules was found to be necessary to yield reliable results. Total single-, double-, and triple-electron-capture cross sections obtained show good agreement with previous measurements and calculations using the classical trajectory Monte Carlo method. The corresponding emission spectra from single capture for each collision system are in satisfactory agreement with previous calculations.

Nanoporous membrane device for ultra high heat flux thermal management

NASA Astrophysics Data System (ADS)

Hanks, Daniel F.; Lu, Zhengmao; Sircar, Jay; Salamon, Todd R.; Antao, Dion S.; Bagnall, Kevin R.; Barabadi, Banafsheh; Wang, Evelyn N.

2018-02-01

High power density electronics are severely limited by current thermal management solutions which are unable to dissipate the necessary heat flux while maintaining safe junction temperatures for reliable operation. We designed, fabricated, and experimentally characterized a microfluidic device for ultra-high heat flux dissipation using evaporation from a nanoporous silicon membrane. With 100 nm diameter pores, the membrane can generate high capillary pressure even with low surface tension fluids such as pentane and R245fa. The suspended ultra-thin membrane structure facilitates efficient liquid transport with minimal viscous pressure losses. We fabricated the membrane in silicon using interference lithography and reactive ion etching and then bonded it to a high permeability silicon microchannel array to create a biporous wick which achieves high capillary pressure with enhanced permeability. The back side consisted of a thin film platinum heater and resistive temperature sensors to emulate the heat dissipation in transistors and measure the temperature, respectively. We experimentally characterized the devices in pure vapor-ambient conditions in an environmental chamber. Accordingly, we demonstrated heat fluxes of 665 ± 74 W/cm2 using pentane over an area of 0.172 mm × 10 mm with a temperature rise of 28.5 ± 1.8 K from the heated substrate to ambient vapor. This heat flux, which is normalized by the evaporation area, is the highest reported to date in the pure evaporation regime, that is, without nucleate boiling. The experimental results are in good agreement with a high fidelity model which captures heat conduction in the suspended membrane structure as well as non-equilibrium and sub-continuum effects at the liquid-vapor interface. This work suggests that evaporative membrane-based approaches can be promising towards realizing an efficient, high flux thermal management strategy over large areas for high-performance electronics.

Superconductivity-induced features in the electronic Raman spectrum of monolayer graphene

NASA Astrophysics Data System (ADS)

García-Ruiz, A.; Mucha-Kruczyński, M.; Fal'ko, V. I.

2018-04-01

Using the continuum model, we investigate theoretically the contribution of the low-energy electronic excitations to the Raman spectrum of superconducting monolayer graphene. We consider superconducting phases characterised by an isotropic order parameter in a single valley and find a Raman peak at a shift set by the size of the superconducting gap. The height of this peak is proportional to the square root of the gap and the third power of the Fermi level, and we estimate its quantum efficiency as I ˜10-14 .

Planetary plasma waves

NASA Technical Reports Server (NTRS)

Gurnett, Donald A.

1993-01-01

The primary types of plasma waves observed in the vicinity of the planets Venus, Mars, Earth, Jupiter, Saturn, Uranus, and Neptune are described. The observations are organized according to the various types of plasma waves observed, ordered according to decreasing distance from the planet, starting from the sunward side of the planet, and ending in the region near the closest approach. The plasma waves observed include: electron plasma oscillations and ion acoustic waves; trapped continuum radiation; electron cyclotron and upper hybrid waves; whistler-mode emissions; electrostatic ion cyclotron waves; and electromagnetic ion cyclotron waves.

Observation of negative differential capacitance (NDC) in Ti Schottky diodes on SiGe islands

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

Rangel-Kuoppa, Victor-Tapio; Jantsch, Wolfgang; Tonkikh, Alexander

2013-12-04

The Negative Differential Capacitance (NDC) effect on Ti Schottky diodes formed on n-type Silicon samples with embedded Germanium Quantum Dots (QDs) is observed and reported. The NDC-effect is detected using capacitance-voltage (CV) method at temperatures below 200 K. It is explained by the capture of electrons in Germanium QDs. Our measurements reveal that each Ge QD captures in average eight electrons.

On the Nature of Orion Source I

NASA Astrophysics Data System (ADS)

Báez-Rubio, A.; Jiménez-Serra, I.; Martín-Pintado, J.; Zhang, Q.; Curiel, S.

2018-01-01

The Kleinmann–Low nebula in Orion, the closest region of massive star formation, harbors Source I, whose nature is under debate. Knowledge of this source may have profound implications for our understanding of the energetics of the hot core in Orion KL since it might be the main heating source in the region. The spectral energy distribution of this source in the radio is characterized by a positive spectral index close to 2, which is consistent with (i) thermal bremsstrahlung emission of ionized hydrogen gas produced by a central massive protostar, or (ii) photospheric bremsstrahlung emission produced by electrons when deflected by the interaction with neutral and molecular hydrogen like Mira-like variable stars. If ionized hydrogen gas were responsible for the observed continuum emission, its modeling would predict detectable emission from hydrogen radio recombination lines (RRLs). However, our SMA observations were obtained with a high enough sensitivity to rule out that the radio continuum emission arises from a dense hypercompact H II region because the H26α line would have been detected, in contrast with our observations. To explain the observational constraints, we investigate further the nature of the radio continuum emission from source I. We have compared available radio continuum data with the predictions from our upgraded non-LTE 3D radiative transfer model, MOdel for REcombination LInes, to show that radio continuum fluxes and sizes can only be reproduced by assuming both dust and bremsstrahlung emission from neutral gas. The dust emission contribution is significant at ν ≥ 43 GHz. In addition, our RRL peak intensity predictions for the ionized metals case are consistent with the nondetection of Na and K RRLs at millimeter and submillimeter wavelengths.

Extracting material response from simple mechanical tests on hardening-softening-hardening viscoplastic solids

NASA Astrophysics Data System (ADS)

Mohan, Nisha

Compliant foams are usually characterized by a wide range of desirable mechanical properties. These properties include viscoelasticity at different temperatures, energy absorption, recoverability under cyclic loading, impact resistance, and thermal, electrical, acoustic and radiation-resistance. Some foams contain nano-sized features and are used in small-scale devices. This implies that the characteristic dimensions of foams span multiple length scales, rendering modeling their mechanical properties difficult. Continuum mechanics-based models capture some salient experimental features like the linear elastic regime, followed by non-linear plateau stress regime. However, they lack mesostructural physical details. This makes them incapable of accurately predicting local peaks in stress and strain distributions, which significantly affect the deformation paths. Atomistic methods are capable of capturing the physical origins of deformation at smaller scales, but suffer from impractical computational intensity. Capturing deformation at the so-called meso-scale, which is capable of describing the phenomenon at a continuum level, but with some physical insights, requires developing new theoretical approaches. A fundamental question that motivates the modeling of foams is `how to extract the intrinsic material response from simple mechanical test data, such as stress vs. strain response?' A 3D model was developed to simulate the mechanical response of foam-type materials. The novelty of this model includes unique features such as the hardening-softening-hardening material response, strain rate-dependence, and plastically compressible solids with plastic non-normality. Suggestive links from atomistic simulations of foams were borrowed to formulate a physically informed hardening material input function. Motivated by a model that qualitatively captured the response of foam-type vertically aligned carbon nanotube (VACNT) pillars under uniaxial compression [2011,"Analysis of Uniaxial Compression of Vertically Aligned Carbon Nanotubes," J. Mech.Phys. Solids, 59, pp. 2227--2237, Erratum 60, 1753-1756 (2012)], the property space exploration was advanced to three types of simple mechanical tests: 1) uniaxial compression, 2) uniaxial tension, and 3) nanoindentation with a conical and a flat-punch tip. The simulations attempt to explain some of the salient features in experimental data, like 1) The initial linear elastic response. 2) One or more nonlinear instabilities, yielding, and hardening. The model-inherent relationships between the material properties and the overall stress-strain behavior were validated against the available experimental data. The material properties include the gradient in stiffness along the height, plastic and elastic compressibility, and hardening. Each of these tests was evaluated in terms of their efficiency in extracting material properties. The uniaxial simulation results proved to be a combination of structural and material influences. Out of all deformation paths, flat-punch indentation proved to be superior since it is the most sensitive in capturing the material properties.

Electrochemical Capture and Release of CO2 in Aqueous Electrolytes Using an Organic Semiconductor Electrode

PubMed Central

2017-01-01

Developing efficient methods for capture and controlled release of carbon dioxide is crucial to any carbon capture and utilization technology. Herein we present an approach using an organic semiconductor electrode to electrochemically capture dissolved CO2 in aqueous electrolytes. The process relies on electrochemical reduction of a thin film of a naphthalene bisimide derivative, 2,7-bis(4-(2-(2-ethylhexyl)thiazol-4-yl)phenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone (NBIT). This molecule is specifically tailored to afford one-electron reversible and one-electron quasi-reversible reduction in aqueous conditions while not dissolving or degrading. The reduced NBIT reacts with CO2 to form a stable semicarbonate salt, which can be subsequently oxidized electrochemically to release CO2. The semicarbonate structure is confirmed by in situ IR spectroelectrochemistry. This process of capturing and releasing carbon dioxide can be realized in an oxygen-free environment under ambient pressure and temperature, with uptake efficiency for CO2 capture of ∼2.3 mmol g–1. This is on par with the best solution-phase amine chemical capture technologies available today. PMID:28378994

In this medium close-up view, captured by an Electronic Still Camera (ESC), the Spartan 207

NASA Technical Reports Server (NTRS)

1996-01-01

STS-77 ESC VIEW --- In this medium close-up view, captured by an Electronic Still Camera (ESC), the Spartan 207 free-flyer is held in the grasp of the Space Shuttle Endeavour's Remote Manipulator System (RMS) following its re-capture on May 21, 1996. The six-member crew has spent a portion of the early stages of the mission in various activities involving the Spartan 207 and the related Inflatable Antenna Experiment (IAE). The Spartan project is managed by NASA's Goddard Space Flight Center (GSFC) for NASA's Office of Space Science, Washington, D.C. GMT: 09:38:05.

Multiplexed electronically programmable multimode ionization detector for chromatography

DOEpatents

Wise, M.B.; Buchanan, M.V.

1988-05-19

Method and apparatus for detecting and differentiating organic compounds based on their electron affinity. An electron capture detector cell (ECD) is operated in a plurality of multiplexed electronically programmable operating modes to alter the detector response during a single sampling cycle to acquire multiple simultaneous chromatograms corresponding to each of the different operating modes. The cell is held at a constant subatmospheric pressure while the electron collection bias voltage applied to the cell is modulated electronically to allow acquisition of multiple chromatograms for a single sample elution from a chromatograph representing three distinctly different response modes. A system is provided which automatically controls the programmed application of bias pulses at different intervals and/or amplitudes to switch the detector from an ionization mode to the electron capture mode and various degrees therebetween to provide an improved means of tuning an ECD for multimode detection and improved specificity. 6 figs.

A conservative, relativistic Fokker-Planck solver for runaway electrons

NASA Astrophysics Data System (ADS)

Chacon, Luis; Taitano, W.; Tang, X.; Guo, Z.; McDevitt, C.

2017-10-01

Relativistic runaway electrons develop when electric fields surpass a critical electric field, Ec =EDvth/c 2 , with ED the Dreicer field (which is the electric field at which the whole thermal electron population runs away). Above this critical field, electron tails accelerate relativistically until they are arrested by radiative processes. In regimes above this critical electric field (but below the Dreicer field), correctly capturing the interplay between the electron thermal population and the runaway tail is key, and demands a full nonlinear relativistic Fokker-Planck treatment. In this presentation, we report on progress towards a fully conservative, implicit, adaptive implementation of the relativistic electron Fokker-Planck equation. Strict conservation properties, as well as positivity preservation, are a must to avoid spurious numerical effects, and to be able to capture tenuous electron runaway tails for fields just above Ec.

Electron Beam Analysis of Micrometeoroids Captured in Aerogel as Stardust Analogues

NASA Technical Reports Server (NTRS)

Graham, G. A.; Sheffield-Parker, J.; Bradley, P.; Kearsley, A. T.; Dai, Z. R.; Mayo, S. C.; Teslich, N.; Snead, C.; Westphal, A. J.; Ishii, H.

2005-01-01

In January 2004, NASA s Stardust spacecraft passed through the tail of Comet 81P/Wild-2. The on-board dust flux monitor instrument indicated that numerous micro- and nano-meter sized cometary dust particles were captured by the dedicated silica aerogel capture cell. The collected cometary particles will be returned to Earth in January 2006. Current Stardust analogues are: (i) Light-gas-gun accelerated individual mineral grains and carbonaceous meteoritic material in aerogels at the Stardust encounter velocity ca.approximately 6 kilometers per second. (ii) Aerogels exposed in low-Earth orbit (LEO) containing preserved cosmic dust grains. Studies of these impacts offer insight into the potential state of the captured cometary dust by Stardust and the suitability of various analytical techniques. A number of papers have discussed the application of sophisticated synchrotron analytical techniques to analyze Stardust particles. Yet much of the understanding gained on the composition and mineralogy of interplanetary dust particles (IDPs) has come from electron microscopy studies. Here we discuss the application of scanning electron microscopy (SEM) for Stardust during the preliminary phase of post-return investigations.

Discovery of Diffuse Hard X-ray Emission associated with Jupiter

NASA Astrophysics Data System (ADS)

Ezoe, Y.; Miyoshi, Y.; Ishikawa, K.; Ohashi, T.; Terada, N.; Uchiyama, Y.; Negoro, H.

2009-12-01

Our discovery of diffuse hard (1-5 keV) X-ray emission around Jupiter is reported. Recent Chandra and XMM-Newton observations revealed several types of X-rays in the vicinity of Jupiter such as auroral and disk emission from Jupiter and faint diffuse X-rays from the Io Plasma Torus (see Bhardwaj et al. 2007 for review). To investigate possible diffuse hard X-ray emission around Jupiter with the highest sensitivity, we conducted data analysis of Suzaku XIS observations of Jupiter on Feb 2006. After removing satellite and planetary orbital motions, we detected a significant diffuse X-ray emission extending to ~6 x 3 arcmin with the 1-5 keV X-ray luminosity of ~3e15 erg/s. The emitting region very well coincided with the Jupiter's radiation belts. The 1-5 keV X-ray spectrum was represented by a simple power law model with a photon index of 1.4. Such a flat continuum strongly suggests non-thermal origin. Although such an emission can be originated from multiple background point sources, its possibility is quite low. We hence examined three mechanisms, assuming that the emission is truly diffuse: bremsstrahlung by keV electrons, synchrotron emission by TeV electrons, and inverse Compton scattering of solar photons by MeV electrons. The former two can be rejected because of the X-ray spectral shape and implausible existence of TeV electrons around Jupiter, respectively. The last possibility was found to be possible because tens MeV electrons, which have been confirmed in inner radiation belts (Bolton et al. 2002), can kick solar photons to the keV energy range and provide a simple power-law continuum. We estimated an average electron density from the X-ray luminosity assuming the oblate spheroid shaped emitting region with 8 x 8 x 4 Jovian radii. The necessary density was 0.02 1/cm3 for 50 MeV electrons. Hence, our results may suggest a new particle acceleration phenomenon around Jupiter.

Inter-pulse high-resolution gamma-ray spectra using a 14 MeV pulsed neutron generator

USGS Publications Warehouse

Evans, L.G.; Trombka, J.I.; Jensen, D.H.; Stephenson, W.A.; Hoover, R.A.; Mikesell, J.L.; Tanner, A.B.; Senftle, F.E.

1984-01-01

A neutron generator pulsed at 100 s-1 was suspended in an artificial borehole containing a 7.7 metric ton mixture of sand, aragonite, magnetite, sulfur, and salt. Two Ge(HP) gamma-ray detectors were used: one in a borehole sonde, and one at the outside wall of the sample tank opposite the neutron generator target. Gamma-ray spectra were collected by the outside detector during each of 10 discrete time windows during the 10 ms period following the onset of gamma-ray build-up after each neutron burst. The sample was measured first when dry and then when saturated with water. In the dry sample, gamma rays due to inelastic neutron scattering, neutron capture, and decay were counted during the first (150 ??s) time window. Subsequently only capture and decay gamma rays were observed. In the wet sample, only neutron capture and decay gamma rays were observed. Neutron capture gamma rays dominated the spectrum during the period from 150 to 400 ??s after the neutron burst in both samples, but decreased with time much more rapidly in the wet sample. A signal-to-noise-ratio (S/N) analysis indicates that optimum conditions for neutron capture analysis occurred in the 350-800 ??s window. A poor S/N in the first 100-150 ??s is due to a large background continuum during the first time interval. Time gating can be used to enhance gamma-ray spectra, depending on the nuclides in the target material and the reactions needed to produce them, and should improve the sensitivity of in situ well logging. ?? 1984.

IRIS , Hinode , SDO , and RHESSI Observations of a White Light Flare Produced Directly by Non-thermal Electrons

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

Lee, Kyoung-Sun; Imada, Shinsuke; Watanabe, Kyoko

An X1.6 flare occurred in active region AR 12192 on 2014 October 22 at 14:02 UT and was observed by Hinode , IRIS , SDO , and RHESSI . We analyze a bright kernel that produces a white light (WL) flare with continuum enhancement and a hard X-ray (HXR) peak. Taking advantage of the spectroscopic observations of IRIS and Hinode /EIS, we measure the temporal variation of the plasma properties in the bright kernel in the chromosphere and corona. We find that explosive evaporation was observed when the WL emission occurred, even though the intensity enhancement in hotter lines ismore » quite weak. The temporal correlation of the WL emission, HXR peak, and evaporation flows indicates that the WL emission was produced by accelerated electrons. To understand the WL emission process, we calculated the energy flux deposited by non-thermal electrons (observed by RHESSI ) and compared it to the dissipated energy estimated from a chromospheric line (Mg ii triplet) observed by IRIS . The deposited energy flux from the non-thermal electrons is about (3–7.7) × 10{sup 10} erg cm{sup −2} s{sup −1} for a given low-energy cutoff of 30–40 keV, assuming the thick-target model. The energy flux estimated from the changes in temperature in the chromosphere measured using the Mg ii subordinate line is about (4.6–6.7) × 10{sup 9} erg cm{sup −2} s{sup −1}: ∼6%–22% of the deposited energy. This comparison of estimated energy fluxes implies that the continuum enhancement was directly produced by the non-thermal electrons.« less

Investigation of complete and incomplete fusion in the 7Li+124Sn reaction near Coulomb barrier energies

NASA Astrophysics Data System (ADS)

Parkar, V. V.; Sharma, Sushil K.; Palit, R.; Upadhyaya, S.; Shrivastava, A.; Pandit, S. K.; Mahata, K.; Jha, V.; Santra, S.; Ramachandran, K.; Nag, T. N.; Rath, P. K.; Kanagalekar, Bhushan; Trivedi, T.

2018-01-01

The complete and incomplete fusion cross sections for the 7Li+124Sn reaction were measured using online and offline characteristic γ -ray detection techniques. The complete fusion (CF) cross sections at energies above the Coulomb barrier were found to be suppressed by ˜26 % compared to the coupled channel calculations. This suppression observed in complete fusion cross sections is found to be commensurate with the measured total incomplete fusion (ICF) cross sections. There is a distinct feature observed in the ICF cross sections, i.e., t capture is found to be dominant compared to α capture at all the measured energies. A simultaneous explanation of complete, incomplete, and total fusion (TF) data was also obtained from the calculations based on the continuum discretized coupled channel method with short range imaginary potentials. The cross section ratios of CF/TF and ICF/TF obtained from the data as well as the calculations showed the dominance of ICF at below-barrier energies and CF at above-barrier energies.

Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift.

PubMed

Kanematsu, Yusuke; Tachikawa, Masanori

2014-04-28

We have developed the multicomponent hybrid density functional theory [MC_(HF+DFT)] method with polarizable continuum model (PCM) for the analysis of molecular properties including both nuclear quantum effect and solvent effect. The chemical shifts and H/D isotope shifts of the picolinic acid N-oxide (PANO) molecule in chloroform and acetonitrile solvents are applied by B3LYP electron exchange-correlation functional for our MC_(HF+DFT) method with PCM (MC_B3LYP/PCM). Our MC_B3LYP/PCM results for PANO are in reasonable agreement with the corresponding experimental chemical shifts and isotope shifts. We further investigated the applicability of our method for acetylacetone in several solvents.

Sum rules for quasifree scattering of hadrons

NASA Astrophysics Data System (ADS)

Peterson, R. J.

2018-02-01

The areas d σ /d Ω of fitted quasifree scattering peaks from bound nucleons for continuum hadron-nucleus spectra measuring d2σ /d Ω d ω are converted to sum rules akin to the Coulomb sums familiar from continuum electron scattering spectra from nuclear charge. Hadronic spectra with or without charge exchange of the beam are considered. These sums are compared to the simple expectations of a nonrelativistic Fermi gas, including a Pauli blocking factor. For scattering without charge exchange, the hadronic sums are below this expectation, as also observed with Coulomb sums. For charge exchange spectra, the sums are near or above the simple expectation, with larger uncertainties. The strong role of hadron-nucleon in-medium total cross sections is noted from use of the Glauber model.

Coulomb-interaction induced coupling of Landau levels in intrinsic and modulation-doped quantum wells

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

Paul, J.; Stevens, C. E.; Zhang, H.

We have performed two-dimensional Fourier transform spectroscopy on intrinsic and modulation doped quantum wells in external magnetic fields up to 10 T. In the undoped sample, the strong Coulomb interactions and the increasing separations of the electron and hole charge distributions with increasing magnetic fields lead to a nontrivial in-plane dispersion of the magneto-excitons. Thus, the discrete and degenerate Landau levels are coupled to a continuum. The signature of this continuum is the emergence of elongated spectral line shapes at the Landau level energies, which are exposed by the multidimensional nature of our technique. Surprisingly, the elongation of the peaksmore » is completely absent in the lowest Landau level spectra obtained from the modulation doped quantum well at high fields.« less

Coulomb-interaction induced coupling of Landau levels in intrinsic and modulation-doped quantum wells

DOE PAGES

Paul, J.; Stevens, C. E.; Zhang, H.; ...

2017-06-28

We have performed two-dimensional Fourier transform spectroscopy on intrinsic and modulation doped quantum wells in external magnetic fields up to 10 T. In the undoped sample, the strong Coulomb interactions and the increasing separations of the electron and hole charge distributions with increasing magnetic fields lead to a nontrivial in-plane dispersion of the magneto-excitons. Thus, the discrete and degenerate Landau levels are coupled to a continuum. The signature of this continuum is the emergence of elongated spectral line shapes at the Landau level energies, which are exposed by the multidimensional nature of our technique. Surprisingly, the elongation of the peaksmore » is completely absent in the lowest Landau level spectra obtained from the modulation doped quantum well at high fields.« less

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

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

Duchemin, Ivan, E-mail: ivan.duchemin@cea.fr; Jacquemin, Denis; Institut Universitaire de France, 1 rue Descartes, 75005 Paris Cedex 5

We have implemented the polarizable continuum model within the framework of the many-body Green’s function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases ofmore » interest in organic optoelectronics, wet chemistry, and biology.« less

Coulomb-interaction induced coupling of Landau levels in intrinsic and modulation-doped quantum wells

NASA Astrophysics Data System (ADS)

Paul, J.; Stevens, C. E.; Zhang, H.; Dey, P.; McGinty, D.; McGill, S. A.; Smith, R. P.; Reno, J. L.; Turkowski, V.; Perakis, I. E.; Hilton, D. J.; Karaiskaj, D.

2017-06-01

We have performed two-dimensional Fourier transform spectroscopy on intrinsic and modulation doped quantum wells in external magnetic fields up to 10 T. In the undoped sample, the strong Coulomb interactions and the increasing separations of the electron and hole charge distributions with increasing magnetic fields lead to a nontrivial in-plane dispersion of the magneto-excitons. Thus, the discrete and degenerate Landau levels are coupled to a continuum. The signature of this continuum is the emergence of elongated spectral line shapes at the Landau level energies, which are exposed by the multidimensional nature of our technique. Surprisingly, the elongation of the peaks is completely absent in the lowest Landau level spectra obtained from the modulation doped quantum well at high fields.

[Self-Determination in Medical Rehabilitation - Development of a Conceptual Model for Further Theoretical Discussion].

PubMed

Senin, Tatjana; Meyer, Thorsten

2018-01-22

Aim was to gather theoretical knowledge about self-determination and to develop a conceptual model for medical rehabilitation- which serves as a basis for discussion. We performed a literature research in electronic databases. Various theories and research results were adopted and transferred to the context of medical rehabilitation and into a conceptual model. The conceptual model of self-determination reflects on a continuum which forms of self-determination may be present in situations of medical rehabilitation treatments. The location on the continuum depends theoretically on the manifestation of certain internal and external factors that may influence each other. The model provides a first conceptualization of self-determination focusing on medical rehabilitation which should be further refined and tested empirically. © Georg Thieme Verlag KG Stuttgart · New York.

A proof of concept investigation: A unique mobility spectrometer for In Situ diagnostics of positive and negative ion distributions in the mesosphere and lower ionosphere

NASA Technical Reports Server (NTRS)

Szuszczewicz, Edward P.

1996-01-01

We have carried out a proof-of-concept development and test effort that not only promises the reduction of parasitic effects of surface contamination (therefore increasing the integrity of 'in situ' measurements in the 60-130 km regime), but promises a uniquely expanded measurement set that includes electron densities, plasma conductivities, charged-particle mobilities, and mass discrimination of positive and negative ion distributions throughout the continuum to free-molecular-flow regimes. Three different sensor configurations were designed, built and tested, along with specialized driving voltage, electrometer and channeltron control electronics. The individual systems were tested in a variety of simulated space environments ranging from pressures near the continuum limit of 100 mTorr to the collisionless regime at 10(exp -6) Torr. Swept modes were initially employed to better understand ion optics and ion 'beam' losses to end walls and to control electrodes. This swept mode also helped better understand and mitigate the influences of secondary electrons on the overall performance of the PIMS design concept. Final results demonstrated the utility of the concept in dominant single-ion plasma environments. Accumulated information, including theoretical concepts and laboratory data, suggest that multi-ion diagnostics are fully within the instrument capabilities and that cold plasma tests with minimized pre-aperture sheath acceleration are the key ingredients to multi-ion success.

Molecular structure and interactions in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide.

PubMed

Dhumal, Nilesh R; Noack, Kristina; Kiefer, Johannes; Kim, Hyung J

2014-04-03

Electronic structure theory (density functional and Møller-Plesset perturbation theory) and vibrational spectroscopy (FT-IR and Raman) are employed to study molecular interactions in the room-temperature ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide. Different conformers of a cation-anion pair based on their molecular interactions are simulated in the gas phase and in a dielectric continuum solvent environment. Although the ordering of conformers in energy varies with theoretical methods, their predictions for three lowest energy conformers in the gas phase are similar. Strong C-H---N interactions between the acidic hydrogen atom of the cation imidazole ring and the nitrogen atom of the anion are predicted for either the lowest or second lowest energy conformer. In a continuum solvent, different theoretical methods yield the same ion-pair conformation for the lowest energy state. In both phases, the density functional method predicts that the anion is in a trans conformation in the lowest energy ion pair state. The theoretical results are compared with experimental observations from Raman scattering and IR absorption spectroscopies and manifestations of the molecular interactions in the vibrational spectra are discussed. The directions of the frequency shifts of the characteristic vibrations relative to the free anion and cation are explained by calculating the difference electron density coupled with electron density topography.

Thermal and Nonthermal X-ray Emission from the Forward Shock in Tycho's Supernova Remnant

NASA Technical Reports Server (NTRS)

Hwang, Una; Decourchelle, Anne; Holt, Stephen S.; Petre, Robert; White, Nicholas E. (Technical Monitor)

2002-01-01

We present Chandra CCD images of Tycho's supernova remnant that delineate its outer shock, seen as a thin, smooth rim along the straight northeastern edge and most of the circular western half. The images also show that the Si and S ejecta are highly clumpy, and have reached the forward shock at numerous locations. Most of the X-ray spectra that we examine along the rim show line emission from Si and S, which in some cases must come from ejecta; the continuum is well represented by either thermal or nonthermal models. In the case that the continuum is assumed to be thermal, the temperatures at the rim are all similar at about 2 keV, and the ionization ages are very low because of the overall weakness of the line emission. Assuming shock velocities inferred from radio and X-ray expansion measurements, these temperatures are substantially below those expected for equilibration of the electron and ion temperatures; electron to mean temperature ratios of approximately less than 0.1 - 0.2 indicate at most modest collisionless heating of the electrons at the shock. The nonthermal contribution to these spectra may be important, however, and may account for as many as half of the counts in the 4-6 keV energy range, based on an extrapolation of the hard X-ray spectrum above 10 keV.

Measurements of energetic electron distributions in uv and ir laser plasmas. [0. 35 AND 1. 05. mu. M; 5 X 10/sup 13/ to 2 x 10/sup 15/ W/cm/sup 2/

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

Keck, R.L.

1985-06-01

Measurements have been made of the x-ray continuum produced by plasmas irradiated with 0.35 and 1.05 ..mu..m laser light over an intensity range of 5 x 10/sup 13/ to 2 x 10/sup 15/ W/cm/sup 2/. From the x-ray continuum, which was measured over a range of 1.5 to 300 keV, both the temperature of and fractional energy in any supra-thermal electron distributions can be obtained. The measurements show the presence of a very high temperature (20 to 60 keV) electron distribution with either 0.35 or 1.05 ..mu..m irradiation. This component, which is attributed to the presence of the two-plasmon decaymore » instability, is observed above an intensity of approximately 10/sup 14/ W/cm/sup 2/ at 1.05 ..mu..m and contains less than 0.1% of the incident laser energy. With 0.35 ..mu..m irradiation, the intensity at which this component is observed is approximately a factor of 3 higher. At 1.05 ..mu..m, this very high temperature component appears in addition to a third, 2 to 7 keV, component attributed to resonance absorption. 38 refs., 37 figs., 6 tabs.« less

Electron Capture in Proton Collisions with CO.

NASA Astrophysics Data System (ADS)

Stancil, P. C.; Schultz, D. R.; Kimura, M.; Gu, J.-P.; Hirsch, G.; Buenker, R. J.; Li, Y.

1999-10-01

Electron capture by protons following collisions with carbon monoxide is studied with a variety of theoretical approaches including quantal and semiclassical molecular-orbital close-coupling (MOCC) and classical trajectory Monte Carlo (CTMC) techniques. The MOCC treatments utilize potential surfaces and couplings computed for a range of H^+-CO orientation angles and C-O separations. Results including integral, differential, electronic state-selective, and vibrational state-selective cross sections will be presented for low- to intermediate-energies. Comparison with experiment will be made where possible and the relevance of the reaction in astrophysics and atmospheric physics will be discussed.

Ultrafast dynamics of electrons in ammonia.

PubMed

Vöhringer, Peter

2015-04-01

Solvated electrons were first discovered in solutions of metals in liquid ammonia. The physical and chemical properties of these species have been studied extensively for many decades using an arsenal of electrochemical, spectroscopic, and theoretical techniques. Yet, in contrast to their hydrated counterpart, the ultrafast dynamics of ammoniated electrons remained completely unexplored until quite recently. Femtosecond pump-probe spectroscopy on metal-ammonia solutions and femtosecond multiphoton ionization spectroscopy on the neat ammonia solvent have provided new insights into the optical properties and the reactivities of this fascinating species. This article reviews the nature of the optical transition, which gives the metal-ammonia solutions their characteristic blue appearance, in terms of ultrafast relaxation processes involving bound and continuum excited states. The recombination processes following the injection of an electron via photoionization of the solvent are discussed in the context of the electronic structure of the liquid and the anionic defect associated with the solvated electron.

Latch of HST aft shroud photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-04

S61-E-010 (4 Dec 1993) --- This close-up view of a latch on the minus V3 aft shroud door of the Hubble Space Telescope (HST) was photographed with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. Endeavour's crew captured the HST on December 4, 1993 in order to service the telescope over a period of five days. Four of the crew members will work in alternating pairs outside Endeavour's shirt sleeve environment to service the giant telescope. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

Latch of HST aft shroud photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-04

S61-E-005 (4 Dec 1993) --- This close-up view of a latch on the minus V3 aft shroud door of the Hubble Space Telescope (HST) was photographed with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. Endeavour's crew captured the HST on December 4, 1993 in order to service the telescope. Over a period of five days, four of the seven crew members will work in alternating pairs outside Endeavour's shirt sleeve environment to service the giant telescope. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

Latch of HST aft shroud photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-04

S61-E-004 (4 Dec 1993) --- This close-up view of a latch on the minus V3 aft shroud door of the Hubble Space Telescope (HST) was photographed with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. Endeavour's crew captured the HST on December 4, 1993 in order to service the telescope. Over a period of five days, four of the seven crew members will work in alternating pairs outside Endeavour's shirt sleeve environment to service the giant telescope. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

Theoretical Discussion of Electron Transport Rate Constant at TCNQ / Ge and TiO2 System

NASA Astrophysics Data System (ADS)

Al-agealy, Hadi J. M.; Alshafaay, B.; Hassooni, Mohsin A.; Ashwiekh, Ahmed M.; Sadoon, Abbas K.; Majeed, Raad H.; Ghadhban, Rawnaq Q.; Mahdi, Shatha H.

2018-05-01

We have been studying and estimation the electronic transport constant at TCNQ / Ge and Tio2 interface by means of tunneling potential (TP), transport energy reorientation (TER), driving transition energy DTE and coupling coefficient constant. A simple quantum model for the transition processes was adapted to estimation and analysis depending on the quantum state for donor state |α D > and acceptor stated |α A > and assuming continuum levels of the system. Evaluation results were performed for the surfaces of Ge and Tio2 as best as for multilayer TCNQ. The results show an electronic transfer feature for electronic TCNQ density of states and a semiconductor behavior. The electronic rate constant result for both systems shows a good tool to election system in applied devices. All these results indicate the

Ultrafast dynamics of defect-assisted electron-hole recombination in monolayer MoS2.

PubMed

Wang, Haining; Zhang, Changjian; Rana, Farhan

2015-01-14

In this Letter, we present nondegenerate ultrafast optical pump-probe studies of the carrier recombination dynamics in MoS2 monolayers. By tuning the probe to wavelengths much longer than the exciton line, we make the probe transmission sensitive to the total population of photoexcited electrons and holes. Our measurement reveals two distinct time scales over which the photoexcited electrons and holes recombine; a fast time scale that lasts ∼ 2 ps and a slow time scale that lasts longer than ∼ 100 ps. The temperature and the pump fluence dependence of the observed carrier dynamics are consistent with defect-assisted recombination as being the dominant mechanism for electron-hole recombination in which the electrons and holes are captured by defects via Auger processes. Strong Coulomb interactions in two-dimensional atomic materials, together with strong electron and hole correlations in two-dimensional metal dichalcogenides, make Auger processes particularly effective for carrier capture by defects. We present a model for carrier recombination dynamics that quantitatively explains all features of our data for different temperatures and pump fluences. The theoretical estimates for the rate constants for Auger carrier capture are in good agreement with the experimentally determined values. Our results underscore the important role played by Auger processes in two-dimensional atomic materials.

Electron capture decay in Jovian planets

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

Zito, R.R.; Schiferl, D.

1987-12-01

Following the commonly acknowledged fact that the decay of K-40 substantially contributes to the heating of planetary interiors, an examination is made of the possibility that interior heat in the Jovian planets and stars, where interior pressures may exceed 45 Mbar, may be generated by the pressure-accelerated electron capture decay of a variety of isotopes. The isotopes considered encompass K-40, V-50, Te-123, La-138, Al-26, and Cl-36. 19 references.

Rapid differentiation of rocky mountain spotted fever from chickenpox, measles, and enterovirus infections and bacterial meningitis by frequency-pulsed electron capture gas-liquid chromatographic analysis of sera.

PubMed Central

Brooks, J B; McDade, J E; Alley, C C

1981-01-01

Normal sera and sera from patients with Rocky Mountain spotted fever, chickenpox, enterovirus infections, measles, and Neisseria meningitidis infections were extracted with organic solvents under acidic and basic conditions and then derivatized with trichloroethanol or heptafluorobutyric anhydride-ethanol to form electron-capturing derivatives of organic acids, alcohols, and amines. The derivatives were analyzed by frequency-pulsed electron capture gas-liquid chromatography (FPEC-GLC). There were unique differences in the FPEC-GLC profiles of sera obtained from patients with these respective diseases. With Rocky Mountain spotted fever patients, typical profiles were detected as early as 1 day after onset of disease and before antibody could be detected in the serum. Rapid diagnosis of Rocky Mountain spotted fever by FPEC-GLC could permit early and effective therapy, thus preventing many deaths from this disease. PMID:7276147

Measuring θ13 in the Double Chooz experiment

NASA Astrophysics Data System (ADS)

Crum, Keith

2013-04-01

Double Chooz measures θ13 by searching for the disappearance of reactor electron antineutrinos (νe) interacting via inverse beta decay (IBD) in a liquid scintillator-based detector. The signature of IBD is the coincidence of positron annihilation followed by the capture of a neutron. Although Double Chooz was primarily designed to detect νe by searching for neutron capture on gadolinium, we can also search for neutron capture on hydrogen. We developed separate analyses for neutron capture on hydrogen and gadolinium as the two elements have different capture energies, capture lifetimes, and spatial distributions within our detector.

Identification and measurement of chlorinated organic pesticides in water by electron-capture gas chromatography

USGS Publications Warehouse

Lamar, William L.; Goerlitz, Donald F.; Law, LeRoy M.

1965-01-01

Pesticides, in minute quantities, may affect the regimen of streams, and because they may concentrate in sediments, aquatic organisms, and edible aquatic foods, their detection and their measurement in the parts-per-trillion range are considered essential. In 1964 the U.S. Geological Survey at Menlo Park, Calif., began research on methods for monitoring pesticides in water. Two systems were selected--electron-capture gas chromatography and microcoulometric-titration gas chromatography. Studies on these systems are now in progress. This report provides current information on the development and application of an electron-capture gas chromatographic procedure. This method is a convenient and extremely sensitive procedure for the detection and measurement of organic pesticides having high electron affinities, notably the chlorinated organic pesticides. The electron-affinity detector is extremely sensitive to these substances but it is not as sensitive to many other compounds. By this method, the chlorinated organic pesticide may be determined on a sample of convenient size in concentrations as low as the parts-per-trillion range. To insure greater accuracy in the identifications, the pesticides reported were separated and identified by their retention times on two different types of gas chromatographic columns.

Density functional calculations of multiphonon capture cross sections at defects in semiconductors

NASA Astrophysics Data System (ADS)

Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X.-G.; Pantelides, Sokrates T.

2014-03-01

The theory of electron capture cross sections by multiphonon processes in semiconductors has a long and controversial history. Here we present a comprehensive theory and describe its implementation for realistic calculations. The Born-Oppenheimer and the Frank-Condon approximations are employed. The transition probability of an incoming electron is written as a product of an instantaneous electronic transition in the initial defect configuration and the line shape function (LSF) that describes the multiphonon processes that lead to lattice relaxation. The electronic matrix elements are calculated using the Projector Augmented Wave (PAW) method which yields the true wave functions while still employing a plane-wave basis. The LSF is calculated by employing a Monte Carlo method and the real phonon modes of the defect, calculated using density functional theory in the PAW scheme. Initial results of the capture cross section for a prototype system, namely a triply hydrogenated vacancy in Si are presented. The results are relevant for modeling device degradation by hot electron effects. This work is supported in part by the Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program and by the LDRD program at ORNL.

Calculation of total electron excitation cross-sections and partial electron ionization cross-sections for the elements. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Green, T. J.

1973-01-01

Computer programs were used to calculate the total electron excitation cross-section for atoms and the partial ionization cross-section. The approximations to the scattering amplitude used are as follows: (1) Born, Bethe, and Modified Bethe for non-exchange excitation; (2) Ochkur for exchange excitation; and (3) Coulomb-Born of non-exchange ionization. The amplitudes are related to the differential cross-sections which are integrated to give the total excitation (or partial ionization) cross-section for the collision. The atomic wave functions used are Hartree-Fock-Slater functions for bound states and the coulomb wave function for the continuum. The programs are presented and the results are examined.

A practical theoretical formalism for atomic multielectron processes: direct multiple ionization by a single auger decay or by impact of a single electron or photon

NASA Astrophysics Data System (ADS)

Liu, Pengfei; Zeng, Jiaolong; Yuan, Jianmin

2018-04-01

Multiple electron processes occur widely in atoms, molecules, clusters, and condensed matters when they are interacting with energetic particles or intense laser fields. Direct multielectron processes (DMEP) are the most complicated among the general multiple electron processes and are the most difficult to describe theoretically. In this work, a unified and accurate theoretical formalism is proposed on the DMEP of atoms including the multiple auger decay and multiple ionization by an impact of a single electron or a single photon based on the atomic collision theory described by a correlated many-body Green's function. Such a practical treatment is made possible by taking consideration of the different coherence features of the atoms (matter waves) in the initial and final states. We first explain how the coherence characteristics of the ejected continuum electrons is largely destructed, by taking the electron impact direct double ionization process as an example. The direct double ionization process is completely different from the single ionization where the complete interference can be maintained. The detailed expressions are obtained for the energy correlations among the continuum electrons and energy resolved differential and integral cross sections according to the separation of knock-out (KO) and shake-off (SO) mechanisms for the electron impact direct double ionization, direct double and triple auger decay, and double and triple photoionization (TPI) processes. Extension to higher order DMEP than triple ionization is straight forward by adding contributions of the following KO and SO processes. The approach is applied to investigate the electron impact double ionization processes of C+, N+, and O+, the direct double and triple auger decay of the K-shell excited states of C+ 1s2{s}22{p}2{}2D and {}2P, and the double and TPI of lithium. Comparisons with the experimental and other theoretical investigations wherever available in the literature show that our theoretical formalism is accurate and effective in treating the atomic multielectron processes.

Rigorous Model Reduction for a Damped-Forced Nonlinear Beam Model: An Infinite-Dimensional Analysis

NASA Astrophysics Data System (ADS)

Kogelbauer, Florian; Haller, George

2018-06-01

We use invariant manifold results on Banach spaces to conclude the existence of spectral submanifolds (SSMs) in a class of nonlinear, externally forced beam oscillations. SSMs are the smoothest nonlinear extensions of spectral subspaces of the linearized beam equation. Reduction in the governing PDE to SSMs provides an explicit low-dimensional model which captures the correct asymptotics of the full, infinite-dimensional dynamics. Our approach is general enough to admit extensions to other types of continuum vibrations. The model-reduction procedure we employ also gives guidelines for a mathematically self-consistent modeling of damping in PDEs describing structural vibrations.

A constitutive model for magnetostriction based on thermodynamic framework

NASA Astrophysics Data System (ADS)

Ho, Kwangsoo

2016-08-01

This work presents a general framework for the continuum-based formulation of dissipative materials with magneto-mechanical coupling in the viewpoint of irreversible thermodynamics. The thermodynamically consistent model developed for the magnetic hysteresis is extended to include the magnetostrictive effect. The dissipative and hysteretic response of magnetostrictive materials is captured through the introduction of internal state variables. The evolution rate of magnetostrictive strain as well as magnetization is derived from thermodynamic and dissipative potentials in accordance with the general principles of thermodynamics. It is then demonstrated that the constitutive model is competent to describe the magneto-mechanical behavior by comparing simulation results with the experimental data reported in the literature.

Soft Snakes: Construction, Locomotion, and Control

NASA Astrophysics Data System (ADS)

Branyan, Callie; Courier, Taylor; Fleming, Chloe; Remaley, Jacquelin; Hatton, Ross; Menguc, Yigit

We fabricated modular bidirectional silicone pneumatic actuators to build a soft snake robot, applying geometric models of serpenoid swimmers to identify theoretically optimal gaits to realize serpentine locomotion. With the introduction of magnetic connections and elliptical cross-sections in fiber-reinforced modules, we can vary the number of continuum segments in the snake body to achieve more supple serpentine motion in a granular media. The performance of these gaits is observed using a motion capture system and efficiency is assessed in terms of pressure input and net displacement. These gaits are optimized using our geometric soap-bubble method of gait optimization, demonstrating the applicability of this tool to soft robot control and coordination.

Quantitative estimation of the energy flux during an explosive chromospheric evaporation in a white light flare kernel observed by Hinode, IRIS, SDO, and RHESSI

NASA Astrophysics Data System (ADS)

Lee, Kyoung-Sun; Imada, Shinsuke; Kyoko, Watanabe; Bamba, Yumi; Brooks, David H.

2016-10-01

An X1.6 flare occurred at the AR 12192 on 2014 October 22 at14:02 UT was observed by Hinode, IRIS, SDO, and RHESSI. We analyze a bright kernel which produces a white light (WL) flare with continuum enhancement and a hard X-ray (HXR) peak. Taking advantage of the spectroscopic observations of IRIS and Hinode/EIS, we measure the temporal variation of the plasma properties in the bright kernel in the chromosphere and corona. We found that explosive evaporation was observed when the WL emission occurred, even though the intensity enhancement in hotter lines is quite weak. The temporal correlation of the WL emission, HXR peak, and evaporation flows indicate that the WL emission was produced by accelerated electrons. To understand the white light emission processes, we calculated the deposited energy flux from the non-thermal electrons observed by RHESSI and compared it to the dissipated energy estimated from the chromospheric line (Mg II triplet) observed by IRIS. The deposited energy flux from the non-thermal electrons is about 3.1 × 1010erg cm-2 s-1 when we consider a cut-off energy 20 keV. The estimated energy flux from the temperature changes in the chromosphere measured from the Mg II subordinate line is about 4.6-6.7×109erg cm-2 s-1, ˜ 15-22% of the deposited energy. By comparison of these estimated energy fluxes we conclude that the continuum enhancement was directly produced by the non-thermal electrons.

Modelling of Electron and Proton Beams in a White-light Solar Flare

NASA Astrophysics Data System (ADS)

Milligan, R. O.; Procházka, O.; Reid, A.; Allred, J. C.; Mathioudakis, M.

2017-12-01

Observations of an X1 class WL solar flare on 2014 June 11 showed a surprisingly weak emission in both higher order Balmer and Lyman lines and continua. The flare was observed by RHESSI but low energy cut-off of non-thermal component was indeterminable due to the unusually hard electron spectrum (delta = 3). An estimate of power in non-thermal electron beams together with an area of WL emission observed by HMI yielded to an upper and lower estimate of flux 1E9 and 3E10 erg/cm2/s, respectively. We performed a grid of models using a radiative hydrodynamic code RADYN in order to compare synthetic spectra with observations. For low energy cut-off we chose a range from 20 to 120 keV with a step of 20 keV and delta parameter equal to 3. Electron beam-driven models show that higher low energy cut-off is more likely to produce an absorption Balmer line profile, if the total energy flux remains relatively low. On the other hand a detectable rise of HMI continuum (617 nm) lays a lower limit on the beam flux. Proton beam-driven models with equivalent fluxes indicate a greater penetration depth, while the Balmer lines reveal significantly weaker emission. Atmospheric temperature profiles show that for higher values of low energy cut-off the energy of the beam is deposited lower in chromosphere or even in temperature minimum region. This finding suggests, that suppressed hydrogen emission can indicate a formation of white-light continuum below chromosphere.

The physiological basis of the migration continuum in brown trout (Salmo trutta).

PubMed

Boel, Mikkel; Aarestrup, Kim; Baktoft, Henrik; Larsen, Torben; Søndergaard Madsen, Steffen; Malte, Hans; Skov, Christian; Svendsen, Jon C; Koed, Anders

2014-01-01

Partial migration is common in many animal taxa; however, the physiological variation underpinning migration strategies remains poorly understood. Among salmonid fishes, brown trout (Salmo trutta) is one of the species that exhibits the most complex variation in sympatric migration strategies, expressed as a migration continuum, ranging from residency to anadromy. In looking at brown trout, our objective with this study was to test the hypothesis that variation in migration strategies is underpinned by physiological variation. Prior to migration, physiological samples were taken from fish in the stream and then released at the capture site. Using telemetry, we subsequently classified fish as resident, short-distance migrants (potamodromous), or long-distance migrants (potentially anadromous). Our results revealed that fish belonging to the resident strategy differed from those exhibiting any of the two migratory strategies. Gill Na,K-ATPase activity, condition factor, and indicators of nutritional status suggested that trout from the two migratory strategies were smoltified and energetically depleted before leaving the stream, compared to those in the resident strategy. The trout belonging to the two migratory strategies were generally similar; however, lower triacylglycerides levels in the short-distance migrants indicated that they were more lipid depleted prior to migration compared with the long-distance migrants. In the context of migration cost, we suggest that additional lipid depletion makes migrants more inclined to terminate migration at the first given feeding opportunity, whereas individuals that are less lipid depleted will migrate farther. Collectively, our data suggest that the energetic state of individual fish provides a possible mechanism underpinning the migration continuum in brown trout.

Evaluation and linking of effective parameters in particle-based models and continuum models for mixing-limited bimolecular reactions

NASA Astrophysics Data System (ADS)

Zhang, Yong; Papelis, Charalambos; Sun, Pengtao; Yu, Zhongbo

2013-08-01

Particle-based models and continuum models have been developed to quantify mixing-limited bimolecular reactions for decades. Effective model parameters control reaction kinetics, but the relationship between the particle-based model parameter (such as the interaction radius R) and the continuum model parameter (i.e., the effective rate coefficient Kf) remains obscure. This study attempts to evaluate and link R and Kf for the second-order bimolecular reaction in both the bulk and the sharp-concentration-gradient (SCG) systems. First, in the bulk system, the agent-based method reveals that R remains constant for irreversible reactions and decreases nonlinearly in time for a reversible reaction, while mathematical analysis shows that Kf transitions from an exponential to a power-law function. Qualitative link between R and Kf can then be built for the irreversible reaction with equal initial reactant concentrations. Second, in the SCG system with a reaction interface, numerical experiments show that when R and Kf decline as t-1/2 (for example, to account for the reactant front expansion), the two models capture the transient power-law growth of product mass, and their effective parameters have the same functional form. Finally, revisiting of laboratory experiments further shows that the best fit factor in R and Kf is on the same order, and both models can efficiently describe chemical kinetics observed in the SCG system. Effective model parameters used to describe reaction kinetics therefore may be linked directly, where the exact linkage may depend on the chemical and physical properties of the system.

A nonmonotonic dependence of standard rate constant on reorganization energy for heterogeneous electron transfer processes on electrode surface

NASA Astrophysics Data System (ADS)

Xu, Weilin; Li, Songtao; Zhou, Xiaochun; Xing, Wei; Huang, Mingyou; Lu, Tianhong; Liu, Changpeng

2006-05-01

In the present work a nonmonotonic dependence of standard rate constant (k0) on reorganization energy (λ) was discovered qualitatively from electron transfer (Marcus-Hush-Levich) theory for heterogeneous electron transfer processes on electrode surface. It was found that the nonmonotonic dependence of k0 on λ is another result, besides the disappearance of the famous Marcus inverted region, coming from the continuum of electronic states in electrode: with the increase of λ, the states for both Process I and Process II ET processes all vary from nonadiabatic to adiabatic state continuously, and the λ dependence of k0 for Process I is monotonic thoroughly, while for Process II on electrode surface the λ dependence of k0 could show a nonmonotonicity.

Multiplexed electronically programmable multimode ionization detector for chromatography

DOEpatents

Wise, Marcus B.; Buchanan, Michelle V.

1989-01-01

Method and apparatus for detecting and differentiating organic compounds based on their electron affinity. An electron capture detector cell (ECD) is operated in a plurality of multiplexed electroncially programmable operating modes to alter the detector response during a single sampling cycle to acquire multiple simultaneous chromatograms corresponding to each of the different operating modes. The cell is held at a constant subatmospheric pressure while the electron collection bias voltage applied to the cell is modulated electronically to allow acquisition of multiple chromatograms for a single sample elution from a chromatograph representing three distinctly different response modes. A system is provided which automatically controls the programmed application of bias pulses at different intervals and/or amplitudes to switch the detector from an ionization mode to the electron capture mode and various degrees therebetween to provide an improved means of tuning an ECD for multimode detection and improved specificity.

Collective acceleration of ions in picosecond pinched electron beams

NASA Astrophysics Data System (ADS)

Baryshnikov, V. I.; Paperny, V. L.; Shipayev, I. V.

2017-10-01

Сharacteristics of intense electron-ion beams emitted by a high-voltage (280 kV) electron accelerator with a pulse duration of 200 ps and current 5 kA are studied. The capture phenomena and the subsequent collective acceleration of multi charged ions of the cathode material by the electric field of the electron beam are observed. It is shown that the electron-ion beam diameter does not exceed 30 µm therein in the case of lighter ions, and the decay of the pinched beam occurs at a shorter distance from the cathode. It is established that the ions of the cathode material Tin+ captured by the electron beam are accelerated up to an energy of  ⩽10 MeV, and the ion fluence reaches 1017 ion cm-2 in the pulse. These ions are effectively embedded into the lattice sites of the irradiated substrate (sapphire crystal), forming the luminescent areas of the micron scale.

Electron capture dissociation in a branched radio-frequency ion trap.

PubMed

Baba, Takashi; Campbell, J Larry; Le Blanc, J C Yves; Hager, James W; Thomson, Bruce A

2015-01-06

We have developed a high-throughput electron capture dissociation (ECD) device coupled to a quadrupole time-of-flight mass spectrometer using novel branched radio frequency ion trap architecture. With this device, a low-energy electron beam can be injected orthogonally into the analytical ion beam with independent control of both the ion and electron beams. While ions and electrons can interact in a "flow-through" mode, we observed a large enhancement in ECD efficiency by introducing a short ion trapping period at the region of ion and electron beam intersection. This simultaneous trapping mode still provides up to five ECD spectra per second while operating in an information-dependent acquisition workflow. Coupled to liquid chromatography (LC), this LC-ECD workflow provides good sequence coverage for both trypsin and Lys C digests of bovine serum albumin, providing ECD spectra for doubly charged precursor ions with very good efficiency.

KINETIC ENERGY DISTRIBUTION OF H(1s) FROM H{sub 2} X {sup 1}{Sigma}{sup +} {sub g}-a {sup 3}{Sigma}{sup +} {sub g} EXCITATION AND LIFETIMES AND TRANSITION PROBABILITIES OF a {sup 3}{Sigma}{sup +} {sub g}(v, J)

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

Liu Xianming; Johnson, Paul V.; Malone, Charles P.

Dissociative excitation of molecular hydrogen plays an important role in the heating of outer planet upper thermospheres. This paper addresses the role of one of the triplet states involved in the process. H{sub 2} excited to the a {sup 3}{Sigma}{sup +} {sub g} state, or higher triplet-ungerade states, is dissociated via the a {sup 3}{Sigma}{sup +} {sub g}-b {sup 3}{Sigma}{sup +} {sub u} continuum. The kinetic energy distribution of H(1s) produced from direct X {sup 1}{Sigma}{sup +} {sub g}-a {sup 3}{Sigma}{sup +} {sub g}(v, J) excitation by electrons is investigated by an accurate theoretical evaluation of spontaneous transition probabilities ofmore » the a {sup 3}{Sigma}{sup +} {sub g}(v, J)-b {sup 3}{Sigma}{sup +} {sub u} continuum transition. It is shown that the X {sup 1}{Sigma}{sup +} {sub g}(0)-a {sup 3}{Sigma}{sup +} {sub g}(v, J) excitation primarily produces H(1s) atoms with kinetic energies lower than 2 eV. In addition to the continuum a {sup 3}{Sigma}{sup +} {sub g}(v, J)-b {sup 3}{Sigma}{sup +} {sub u} transition probabilities, spontaneous emission lifetimes of the a {sup 3}{Sigma}{sup +} {sub g}(v, J) (v = 0-20, J {<=} 14) levels have been calculated by considering both the a {sup 3}{Sigma}{sup +} {sub g}-b {sup 3}{Sigma}{sup +} {sub u} and a {sup 3}{Sigma}{sup +} {sub g}-c {sup 3}{Pi} {sub u} transitions. The calculated lifetimes show a moderately strong rotational dependence, and the lifetimes for the J = 0 rotational level of the low v levels agree well with previous calculations and experimental measurements. Calculations of the a {sup 3}{Sigma}{sup +} {sub g}-b {sup 3}{Sigma}{sup +} {sub u} continuum emission spectra from electron impact X {sup 1}{Sigma}{sup +} {sub g}-a {sup 3}{Sigma}{sup +} {sub g} excitation are included.« less

Calculation of photoionization differential cross sections using complex Gauss-type orbitals.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-09-05

Accurate theoretical calculation of photoelectron angular distributions for general molecules is becoming an important tool to image various chemical reactions in real time. We show in this article that not only photoionization total cross sections but also photoelectron angular distributions can be accurately calculated using complex Gauss-type orbital (cGTO) basis functions. Our method can be easily combined with existing quantum chemistry techniques including electron correlation effects, and applied to various molecules. The so-called two-potential formula is applied to represent the transition dipole moment from an initial bound state to a final continuum state in the molecular coordinate frame. The two required continuum functions, the zeroth-order final continuum state and the first-order wave function induced by the photon field, have been variationally obtained using the complex basis function method with a mixture of appropriate cGTOs and conventional real Gauss-type orbitals (GTOs) to represent the continuum orbitals as well as the remaining bound orbitals. The complex orbital exponents of the cGTOs are optimized by fitting to the outgoing Coulomb functions. The efficiency of the current method is demonstrated through the calculations of the asymmetry parameters and molecular-frame photoelectron angular distributions of H2+ and H2 . In the calculations of H2 , the static exchange and random phase approximations are employed, and the dependence of the results on the basis functions is discussed. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

A Mathematica package for calculation of planar channeling radiation spectra of relativistic electrons channeled in a diamond-structure single crystal (quantum approach)

NASA Astrophysics Data System (ADS)

Azadegan, B.

2013-03-01

The presented Mathematica code is an efficient tool for simulation of planar channeling radiation spectra of relativistic electrons channeled along major crystallographic planes of a diamond-structure single crystal. The program is based on the quantum theory of channeling radiation which has been successfully applied to study planar channeling at electron energies between 10 and 100 MeV. Continuum potentials for different planes of diamond, silicon and germanium single crystals are calculated using the Doyle-Turner approximation to the atomic scattering factor and taking thermal vibrations of the crystal atoms into account. Numerical methods are applied to solve the one-dimensional Schrödinger equation. The code is designed to calculate the electron wave functions, transverse electron states in the planar continuum potential, transition energies, line widths of channeling radiation and depth dependencies of the population of quantum states. Finally the spectral distribution of spontaneously emitted channeling radiation is obtained. The simulation of radiation spectra considerably facilitates the interpretation of experimental data. Catalog identifier: AEOH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOH_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.: 446 No. of bytes in distributed program, including test data, etc.: 209805 Distribution format: tar.gz Programming language: Mathematica. Computer: Platforms on which Mathematica is available. Operating system: Operating systems on which Mathematica is available. RAM: 1 MB Classification: 7.10. Nature of problem: Planar channeling radiation is emitted by relativistic charged particles during traversing a single crystal in direction parallel to a crystallographic plane. Channeling is modeled as the motion of charged particles in a continuous planar potential which is formed by the spatially and thermally averaged action of the individual electrostatic potentials of the crystal atoms of the corresponding plane. Classically, the motion of channeled particles through the crystal resembles transverse oscillations being the source of radiation emission. For electrons of energy less than 100 MeV considered here, planar channeling has to be treated quantum mechanically by a one-dimensional Schrödinger equation for the transverse motion. Hence, this motion of the channeled electrons is restricted to a number of discrete (bound) channeling states in the planar continuum potential, and the emission of channeling radiation is caused by spontaneous electron transitions between these eigenstates. Due to relativistic and Doppler effects, the energy of the emitted photons directed into a narrow forward cone is typically shifted up by about three to five orders of magnitude. Consequently, the observed energy spectrum of channeling radiation is characterized by a number of radiation lines in the energy domain of hard X-rays. Channeling radiation may, therefore, be applied as an intense, tunable, quasi-monochromatic X-ray source. Solution method: The problem consists in finding the electron wave function for the planar continuum potential. Both the wave functions and corresponding energies of channeling states solve the Schrödinger equation of transverse electron motion. In the framework of the so-called many-beam formalism, solving the Schrödinger equation reduces to a eigenvector-eigenvalue problem of a Hermitian matrix. For that the program employs the mathematical tools allocated in the commercial computation software Mathematica. The electric field of the atomic planes in the crystal forces dipole oscillations of the channeled charged particles. In the quantum mechanical approach, the dipole approximation is also valid for spontaneous transitions between bound states. The transition strength for dedicated states depends on the magnitude of the corresponding dipole matrix element. The photon energy correlates with the particle energy, and the spectral width of radiation lines is a function of the life times of the channeling states. Running time: The program has been tested on a PC AMD Athlon X2 245 processor 2.9 GHz with 2 GB RAM. Depending on electron energy and crystal thickness, the running time of the program amounts to 5-10 min.

Theoretical studies of dissociative recombination

NASA Technical Reports Server (NTRS)

Guberman, S. L.

1985-01-01

The calculation of dissociative recombination rates and cross sections over a wide temperature range by theoretical quantum chemical techniques is described. Model calculations on electron capture by diatomic ions are reported which illustrate the dependence of the rates and cross sections on electron energy, electron temperature, and vibrational temperature for three model crossings of neutral and ionic potential curves. It is shown that cross sections for recombination to the lowest vibrational level of the ion can vary by several orders of magnitude depending upon the position of the neutral and ionic potential curve crossing within the turning points of the v = 1 vibrational level. A new approach for calculating electron capture widths is reported. Ab initio calculations are described for recombination of O2(+) leading to excited O atoms.

Ultrafast charge-transfer-to-solvent dynamics of iodide in tetrahydrofuran. 2. Photoinduced electron transfer to counterions in solution.

PubMed

Bragg, Arthur E; Schwartz, Benjamin J

2008-04-24

The excited states of atomic anions in liquids are bound only by the polarization of the surrounding solvent. Thus, the electron-detachment process following excitation to one of these solvent-bound states, known as charge-transfer-to-solvent (CTTS) states, provides a useful probe of solvent structure and dynamics. These transitions and subsequent relaxation dynamics also are influenced by other factors that alter the solution environment local to the CTTS anion, including the presence of cosolutes, cosolvents, and other ions. In this paper, we examine the ultrafast CTTS dynamics of iodide in liquid tetrahydrofuran (THF) with a particular focus on how the solvent dynamics and the CTTS electron-ejection process are altered in the presence of various counterions. In weakly polar solvents such as THF, iodide salts can be strongly ion-paired in solution; the steady-state UV-visible absorption spectroscopy of various iodide salts in liquid THF indicates that the degree of ion-pairing changes from strong to weak to none as the counterion is switched from Na+ to tetrabutylammonium (t-BA+) to crown-ether-complexed Na+, respectively. In our ultrafast experiments, we have excited the I- CTTS transition of these various iodide salts at 263 nm and probed the dynamics of the CTTS-detached electrons throughout the visible and near-IR. In the previous paper of this series (Bragg, A. E.; Schwartz, B. J. J. Phys. Chem. B 2008, 112, 483-494), we found that for "counterion-free" I- (obtained by complexing Na+ with a crown ether) the CTTS electrons were ejected approximately 6 nm from their partner iodine atoms, the result of significant nonadiabatic coupling between the CTTS excited state and extended electronic states supported by the naturally existing solvent cavities in liquid THF, which also serve as pre-existing electron traps. In contrast, for the highly ion-paired NaI/THF system, we find that approximately 90% of the CTTS electrons are "captured" by a nearby Na+ to form (Na+, e-)THF "tight-contact pairs" (TCPs), which are chemically and spectroscopically distinct from both solvated neutral sodium atoms and free solvated electrons. A simple kinetic model is able to reproduce the details of the electron capture process, with 63% of the electrons captured quickly in approximately 2.3 ps, 26% captured diffusively in approximately 63 ps, and the remaining 11% escaping out into the solution on subnanosecond time scales. We also find that the majority of the CTTS electrons are ejected to within 1 or 2 nm of the Na+. This demonstrates that the presence of the nearby cation biases the relocalization of CTTS-generated electrons from I- in THF, changing the nonadiabatic coupling to the extended, cavity-supported electronic states in THF to produce a much tighter distribution of electron-ejection distances. In the case of the more loosely ion-paired t-BA+-I-/THF system, we find that only 10-15% of the CTTS-ejected electrons associate with t-BA+ to form "loose-contact pairs" (LCPs), which are characterized by a much weaker interaction between the electron and cation than occurs in TCPs. The formation of (t-BA+, e-)THF LCPs is characterized by a Coulombically induced blue shift of the free eTHF- spectrum on a approximately 5-ps time scale. We argue that the weaker interaction between t-BA+ and the parent I- results in little change to the CTTS-ejection process, so that only those electrons that happen to localize in the vicinity of t-BA+ are captured to form LCPs. Finally, we interpret the correlation between electron capture yield and counterion-induced perturbation of the I- CTTS transition as arising from changes in the distribution of ion-pair separations with cation identity, and we discuss our results in the context of relevant solution conductivity measurements.

Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

NASA Astrophysics Data System (ADS)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

2018-04-01

Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally efficient continuum solvation methodologies. We develop a model for the double layer of a metallic electrode that reproduces the features of the experimental capacitance of Ag(100) in a non-adsorbing, aqueous electrolyte, including a broad hump in the capacitance near the potential of zero charge and a dip in the capacitance under conditions of low ionic strength. Using this model, we identify the necessary characteristics of a solvation model suitable for first-principles electrochemistry of metal surfaces in non-adsorbing, aqueous electrolytes: dielectric and ionic nonlinearity, and a dielectric-only region at the interface. The dielectric nonlinearity, caused by the saturation of dipole rotational response in water, creates the capacitance hump, while ionic nonlinearity, caused by the compactness of the diffuse layer, generates the capacitance dip seen at low ionic strength. We show that none of the previously developed solvation models simultaneously meet all these criteria. We design the nonlinear electrochemical soft-sphere solvation model which both captures the capacitance features observed experimentally and serves as a general-purpose continuum solvation model.

Depth in Cultural Socialization in Families with Children Adopted from China.

PubMed

Zhang, Xian; Pinderhughes, Ellen E

2018-03-13

Parents raising children adopted from a different racial/ethnic group usually engage in cultural socialization-providing activities in adoptees' birth culture-hoping to instill pride and help adoptees develop a positive identity. Adoptive parents engage in a wide variety of socialization activities, yet adult adoptees have reported not having deep enough exposure from their parents. The present study explored the depth of cultural socialization in transracial adoptive families. Informed by Pinderhughes' Ethnic-Racial Socialization model, this study developed a continuum examining the depth in cultural socialization with three indicators: (1) the depth of cultural activities, (2) parents' motivation for cultural socialization, and (3) parental cultural attitudes. Qualitative analyses of 41 White parents raising children adopted from China found that parents' motivation and acknowledgement of cultural differences reflected deep appreciation of adoptees' birth culture, however, activities they provided were not as deep. Activities that facilitated close relationships with people who shared adoptees' background in a natural context appeared to provide the deepest cultural connection. Despite limitations, the study demonstrated that the depth continuum was able to capture variations and nuances in cultural socialization. Suggestions for future research and recommendation for practice were also included. © 2018 Family Process Institute.

A multi-physics model for ultrasonically activated soft tissue.

PubMed

Suvranu De, Rahul

2017-02-01

A multi-physics model has been developed to investigate the effects of cellular level mechanisms on the thermomechanical response of ultrasonically activated soft tissue. Cellular level cavitation effects have been incorporated in the tissue level continuum model to accurately determine the thermodynamic states such as temperature and pressure. A viscoelastic material model is assumed for the macromechanical response of the tissue. The cavitation model based equation-of-state provides the additional pressure arising from evaporation of intracellular and cellular water by absorbing heat due to structural and viscoelastic heating in the tissue, and temperature to the continuum level thermomechanical model. The thermomechanical response of soft tissue is studied for the operational range of frequencies of oscillations and applied loads for typical ultrasonically activated surgical instruments. The model is shown to capture characteristics of ultrasonically activated soft tissue deformation and temperature evolution. At the cellular level, evaporation of water below the boiling temperature under ambient conditions is indicative of protein denaturation around the temperature threshold for coagulation of tissues. Further, with increasing operating frequency (or loading), the temperature rises faster leading to rapid evaporation of tissue cavity water, which may lead to accelerated protein denaturation and coagulation.

Reacting Chemistry Based Burn Model for Explosive Hydrocodes

NASA Astrophysics Data System (ADS)

Schwaab, Matthew; Greendyke, Robert; Steward, Bryan

2017-06-01

Currently, in hydrocodes designed to simulate explosive material undergoing shock-induced ignition, the state of the art is to use one of numerous reaction burn rate models. These burn models are designed to estimate the bulk chemical reaction rate. Unfortunately, these models are largely based on empirical data and must be recalibrated for every new material being simulated. We propose that the use of an equilibrium Arrhenius rate reacting chemistry model in place of these empirically derived burn models will improve the accuracy for these computational codes. Such models have been successfully used in codes simulating the flow physics around hypersonic vehicles. A reacting chemistry model of this form was developed for the cyclic nitramine RDX by the Naval Research Laboratory (NRL). Initial implementation of this chemistry based burn model has been conducted on the Air Force Research Laboratory's MPEXS multi-phase continuum hydrocode. In its present form, the burn rate is based on the destruction rate of RDX from NRL's chemistry model. Early results using the chemistry based burn model show promise in capturing deflagration to detonation features more accurately in continuum hydrocodes than previously achieved using empirically derived burn models.

IUE observations and interpretation of the symbiotic star RW Hya

NASA Astrophysics Data System (ADS)

Kafatos, M.; Michalitsianos, A. G.; Hobbs, R. W.

The IUE observations of the high excitation symbiotic star RW Hya (gM2 + pec) are discussed. Analysis of the intense UV continuum observed between 1100 A to 2000 A suggests this star is a binary system in which the secondary is identified as a hot subdwarf with Teff being approximately 100,000 K. A distance to the system of 1000 pc is deduced. The UV spectrum consists of mainly semiforbidden and allowed transition lines of which the CIV (1548 A, 1550 A) emission lines are particularly strong, and UV continuum at both shorter and longer wavelengths. Strong forbidden lines seem to be absent suggesting the presence of a nebula of high densities. Tidal interaction between the red giant primary and the hot subdwarf is suggested as a likely means to form the observed nebula. RW Hya is suggested as a possible source of soft X-ray emission from material accreting onto the surface of the hot subdwarf. Detection of such emission with HEAO-B would give information if this accretion is taking place via Roche lobe overlow or via capture from a stellar wind emitted by the primary. A general discussion of elemental and ionic abundances in the nebula is also presented.

Pore-scale simulation of CO2-water-rock interactions

NASA Astrophysics Data System (ADS)

Deng, H.; Molins, S.; Steefel, C. I.; DePaolo, D. J.

2017-12-01

In Geologic Carbon Storage (GCS) systems, the migration of scCO2 versus CO2-acidifed brine ultimately determines the extent of mineral trapping and caprock integrity, i.e. the long-term storage efficiency and security. While continuum scale multiphase reactive transport models are valuable for large scale investigations, they typically (over-)simplify pore-scale dynamics and cannot capture local heterogeneities that may be important. Therefore, pore-scale models are needed in order to provide mechanistic understanding of how fine scale structural variations and heterogeneous processes influence the transport and geochemistry in the context of multiphase flow, and to inform parameterization of continuum scale modeling. In this study, we investigate the interplay of different processes at pore scale (e.g. diffusion, reactions, and multiphase flow) through the coupling of a well-developed multiphase flow simulator with a sophisticated reactive transport code. The objectives are to understand where brine displaced by scCO2 will reside in a rough pore/fracture, and how the CO2-water-rock interactions may affect the redistribution of different phases. In addition, the coupled code will provide a platform for model testing in pore-scale multiphase reactive transport problems.

Quantum spin chains with multiple dynamics

NASA Astrophysics Data System (ADS)

Chen, Xiao; Fradkin, Eduardo; Witczak-Krempa, William

2017-11-01

Many-body systems with multiple emergent time scales arise in various contexts, including classical critical systems, correlated quantum materials, and ultracold atoms. We investigate such nontrivial quantum dynamics in a different setting: a spin-1 bilinear-biquadratic chain. It has a solvable entangled ground state, but a gapless excitation spectrum that is poorly understood. By using large-scale density matrix renormalization group simulations, we find that the lowest excitations have a dynamical exponent z that varies from 2 to 3.2 as we vary a coupling in the Hamiltonian. We find an additional gapless mode with a continuously varying exponent 2 ≤z <2.7 , which establishes the presence of multiple dynamics. In order to explain these striking properties, we construct a continuum wave function for the ground state, which correctly describes the correlations and entanglement properties. We also give a continuum parent Hamiltonian, but show that additional ingredients are needed to capture the excitations of the chain. By using an exact mapping to the nonequilibrium dynamics of a classical spin chain, we find that the large dynamical exponent is due to subdiffusive spin motion. Finally, we discuss the connections to other spin chains and to a family of quantum critical models in two dimensions.

A Continuum Model for the Effect of Dynamic Recrystallization on the Stress–Strain Response

PubMed Central

Perdahcıoğlu, E. S.; van den Boogaard, A. H.

2018-01-01

Austenitic Stainless Steels and High-Strength Low-Alloy (HSLA) steels show significant dynamic recovery and dynamic recrystallization (DRX) during hot forming. In order to design optimal and safe hot-formed products, a good understanding and constitutive description of the material behavior is vital. A new continuum model is presented and validated on a wide range of deformation conditions including high strain rate deformation. The model is presented in rate form to allow for the prediction of material behavior in transient process conditions. The proposed model is capable of accurately describing the stress–strain behavior of AISI 316LN in hot forming conditions, also the high strain rate DRX-induced softening observed during hot torsion of HSLA is accurately predicted. It is shown that the increase in recrystallization rate at high strain rates observed in experiments can be captured by including the elastic energy due to the dynamic stress in the driving pressure for recrystallization. Furthermore, the predicted resulting grain sizes follow the power-law dependence with steady state stress that is often reported in literature and the evolution during hot deformation shows the expected trend. PMID:29789492

IUE observations and interpretation of the symbiotic star RW Hya

NASA Technical Reports Server (NTRS)

Kafatos, M.; Michalitsianos, A. G.; Hobbs, R. W.

1981-01-01

The IUE observations of the high excitation symbiotic star RW Hya (gM2 + pec) are discussed. Analysis of the intense UV continuum observed between 1100 A to 2000 A suggests this star is a binary system in which the secondary is identified as a hot subdwarf with T sub eff being approximately 100,000 K. A distance to the system of 1000 pc is deduced. The UV spectrum consists of mainly semiforbidden and allowed transition lines of which the CIV (1548 A, 1550 A) emission lines are particularly strong, and UV continuum at both shorter and longer wavelengths. Strong forbidden lines seem to be absent suggesting the presence of a nebula of high densities. Tidal interaction between the red giant primary and the hot subdwarf is suggested as a likely means to form the observed nebula. RW Hya is suggested as a possible source of soft X-ray emission from material accreting onto the surface of the hot subdwarf. Detection of such emission with HEAO-B would give information if this accretion is taking place via Roche lobe overlow or via capture from a stellar wind emitted by the primary. A general discussion of elemental and ionic abundances in the nebula is also presented.

Continuum approach for aerothermal flow through ablative porous material using discontinuous Galerkin discretization.

NASA Astrophysics Data System (ADS)

Schrooyen, Pierre; Chatelain, Philippe; Hillewaert, Koen; Magin, Thierry E.

2014-11-01

The atmospheric entry of spacecraft presents several challenges in simulating the aerothermal flow around the heat shield. Predicting an accurate heat-flux is a complex task, especially regarding the interaction between the flow in the free stream and the erosion of the thermal protection material. To capture this interaction, a continuum approach is developed to go progressively from the region fully occupied by fluid to a receding porous medium. The volume averaged Navier-Stokes equations are used to model both phases in the same computational domain considering a single set of conservation laws. The porosity is itself a variable of the computation, allowing to take volumetric ablation into account through adequate source terms. This approach is implemented within a computational tool based on a high-order discontinuous Galerkin discretization. The multi-dimensional tool has already been validated and has proven its efficient parallel implementation. Within this platform, a fully implicit method was developed to simulate multi-phase reacting flows. Numerical results to verify and validate the methodology are considered within this work. Interactions between the flow and the ablated geometry are also presented. Supported by Fund for Research Training in Industry and Agriculture.

Theory of electron capture from a hydrogen-like ion by a bare ion with extensions to inner-shell capture

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

Alston, S.G.

1982-01-01

A complete systematic derivation is given of a new approximation for the calculation of the cross section for electron capture from a hydrogen-like ion of large nuclear charge Z/sub T/e by a bare ion of charge Z/sub p/e moving with speed v. The amplitude in the wave treatment is obtained through consistent expansion in the small parameters Z/sub p//Z/sub T/ and Z/sub p/e/sup 2//hv; however, the ratio Z/sub T/e/sup 2//hv is not assumed small. Electron-target nucleus interactions are included to all orders and electron-projectile interactions were included consistently to first order so that the theory is called the strong potentialmore » Born (SPB). Following a careful analysis of the approach to the energy shell, an off-shell factor is seen to arise which does not appear in the impulse approximation (IA). The effects of this factor on the capture amplitude are explored. It is shown that, in comparison with the IA, the correct weighting of the target spectrum of intermediate states in the SPB significantly alters the 1s ..-->.. ns cross section and at the same time makes peaking approximations to the amplitude more realistic, even for intermediate velocity Z/sub p/e/sup 2//h<« less

ALMA sub-mm maser and dust distribution of VY Canis Majoris

NASA Astrophysics Data System (ADS)

Richards, A. M. S.; Impellizzeri, C. M. V.; Humphreys, E. M.; Vlahakis, C.; Vlemmings, W.; Baudry, A.; De Beck, E.; Decin, L.; Etoka, S.; Gray, M. D.; Harper, G. M.; Hunter, T. R.; Kervella, P.; Kerschbaum, F.; McDonald, I.; Melnick, G.; Muller, S.; Neufeld, D.; O'Gorman, E.; Parfenov, S. Yu.; Peck, A. B.; Shinnaga, H.; Sobolev, A. M.; Testi, L.; Uscanga, L.; Wootten, A.; Yates, J. A.; Zijlstra, A.

2014-12-01

Aims: Cool, evolved stars have copious, enriched winds. Observations have so far not fully constrained models for the shaping and acceleration of these winds. We need to understand the dynamics better, from the pulsating stellar surface to ~10 stellar radii, where radiation pressure on dust is fully effective. Asymmetric nebulae around some red supergiants imply the action of additional forces. Methods: We retrieved ALMA Science Verification data providing images of sub-mm line and continuum emission from VY CMa. This enables us to locate water masers with milli-arcsec accuracy and to resolve the dusty continuum. Results: The 658, 321, and 325 GHz masers lie in irregular, thick shells at increasing distances from the centre of expansion. For the first time this is confirmed as the stellar position, coinciding with a compact peak offset to the NW of the brightest continuum emission. The maser shells overlap but avoid each other on scales of up to 10 au. Their distribution is broadly consistent with excitation models but the conditions and kinematics are complicated by wind collisions, clumping, and asymmetries. Appendices are available in electronic form at http://www.aanda.org

Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2.

PubMed

Modesto-Costa, Lucas; Uhl, Elmar; Borges, Itamar

2015-11-15

The first three valence transitions of the two nitromethane conformers (CH3NO2) are two dark n → π* transitions and a very intense π → π* transition. In this work, these transitions in gas-phase and solvated in water of both conformers were investigated theoretically. The polarizable continuum model (PCM), two conductor-like screening (COSMO) models, and the discrete sequential quantum mechanics/molecular mechanics (S-QM/MM) method were used to describe the solvation effect on the electronic spectra. Time dependent density functional theory (TDDFT), configuration interaction including all single substitutions and perturbed double excitations (CIS(D)), the symmetry-adapted-cluster CI (SAC-CI), the multistate complete active space second order perturbation theory (CASPT2), and the algebraic-diagrammatic construction (ADC(2)) electronic structure methods were used. Gas-phase CASPT2, SAC-CI, and ADC(2) results are in very good agreement with published experimental and theoretical spectra. Among the continuum models, PCM combined either with CASPT2, SAC-CI, or B3LYP provided good agreement with available experimental data. COSMO combined with ADC(2) described the overall trends of the transition energy shifts. The effect of increasing the number of explicit water molecules in the S-QM/MM approach was discussed and the formation of hydrogen bonds was clearly established. By including explicitly 24 water molecules corresponding to the complete first solvation shell in the S-QM/MM approach, the ADC(2) method gives more accurate results as compared to the TDDFT approach and with similar computational demands. The ADC(2) with S-QM/MM model is, therefore, the best compromise for accurate solvent calculations in a polar environment. © 2015 Wiley Periodicals, Inc.

Characteristics that Produce White-light Enhancements in Solar Flares Observed by Hinode/SOT

NASA Astrophysics Data System (ADS)

Watanabe, Kyoko; Kitagawa, Jun; Masuda, Satoshi

2017-12-01

To understand the conditions that produce white-light (WL) enhancements in solar flares, a statistical analysis of visible continuum data as observed by Hinode/Solar Optical Telescope (SOT) was performed. In this study, approximately 100 flare events from M- and X-class flares were selected. The time period during which the data were recorded spans from 2011 January to 2016 February. Of these events, approximately half are classified as white-light flares (WLFs), whereas the remaining events do not show any enhancements of the visible continuum (non-WLF; NWL). To determine the existence of WL emission, running difference images of not only the Hinode/SOT WL (G-band, blue, green, and red filter) data, but also the Solar Dynamics Observatory/Helioseismic and Magnetic Imager continuum data are used. A comparison between these two groups of WL data in terms of duration, temperature, emission measure of GOES soft X-rays, distance between EUV flare ribbons, strength of hard X-rays, and photospheric magnetic field strength was undertaken. In this statistical study, WLF events are characterized by a shorter timescale and shorter ribbon distance compared with NWL events. From the scatter plots of the duration of soft X-rays and the energy of non-thermal electrons, a clear distinction between WLF and NWL events can be made. It is found that the precipitation of large amounts of accelerated electrons within a short time period plays a key role in generating WL enhancements. Finally, it was demonstrated that the coronal magnetic field strength in the flare region is one of the most important factors that allow the individual identification of WLF events from NWL events.

A continuum theory of grain size evolution and damage

NASA Astrophysics Data System (ADS)

Ricard, Y.; Bercovici, D.

2009-01-01

Lithospheric shear localization, as occurs in the formation of tectonic plate boundaries, is often associated with diminished grain size (e.g., mylonites). Grain size reduction is typically attributed to dynamic recrystallization; however, theoretical models of shear localization arising from this hypothesis are problematic because (1) they require the simultaneous action of two creep mechanisms (diffusion and dislocation creep) that occur in different deformation regimes (i.e., in grain size stress space) and (2) the grain growth ("healing") laws employed by these models are derived from normal grain growth or coarsening theory, which are valid in the absence of deformation, although the shear localization setting itself requires deformation. Here we present a new first principles grained-continuum theory, which accounts for both coarsening and damage-induced grain size reduction in a monomineralic assemblage undergoing irrecoverable deformation. Damage per se is the generic process for generation of microcracks, defects, dislocations (including recrystallization), subgrains, nuclei, and cataclastic breakdown of grains. The theory contains coupled macroscopic continuum mechanical and grain-scale statistical components. The continuum level of the theory considers standard mass, momentum, and energy conservation, as well as entropy production, on a statistically averaged grained continuum. The grain-scale element of the theory describes both the evolution of the grain size distribution and mechanisms for both continuous grain growth and discontinuous grain fracture and coalescence. The continuous and discontinuous processes of grain size variation are prescribed by nonequilibrium thermodynamics (in particular, the treatment of entropy production provides the phenomenological laws for grain growth and reduction); grain size evolution thus incorporates the free energy differences between grains, including both grain boundary surface energy (which controls coarsening) and the contribution of deformational work to these free energies (which controls damage). In the absence of deformation, only two mechanisms that increase the average grain size are allowed by the second law of thermodynamics. One mechanism, involving continuous diffusive mass transport from small to large grains, captures the essential components of normal grain growth theories of Lifshitz-Slyosov and Hillert. The second mechanism involves the aggregation of grains and is described using a Smoluchovski formalism. With the inclusion of deformational work and damage, the theory predicts two mechanisms for which the thermodynamic requirement of entropy positivity always forces large grains to shrink and small ones to grow. The first such damage-driven mechanism involving continuous mass transfer from large to small grains tends to homogenize the distribution of grain size toward its initial mean grain size. The second damage mechanism favors the creation of small grains by discontinuous division of larger grains and reduces the mean grain size with time. When considered separately, most of these mechanisms allow for self-similar grain size distributions whose scales (i.e., statistical moments such as the mean, variance, and skewness) can all be described by a single grain scale, such as the mean or maximum. However, the combination of mechanisms, e.g., one that captures the competition between continuous coarsening and mean grain size reduction by breakage, does not generally permit a self-similar solution for the grain size distribution, which contradicts the classic assumption that grain growth laws allowing for both coarsening and recrystallization can be treated with a single grain scale such as the mean size.

Cryo-Scanning Electron Microscopy of Captured Cirrus Ice Particles

NASA Astrophysics Data System (ADS)

Magee, N. B.; Boaggio, K.; Bandamede, M.; Bancroft, L.; Hurler, K.

2016-12-01

We present the latest collection of high-resolution cryo-scanning electron microscopy images and microanalysis of cirrus ice particles captured by high-altitude balloon (ICE-Ball, see abstracts by K. Boaggio and M. Bandamede). Ice particle images and sublimation-residues are derived from particles captured during approximately 15 balloon flights conducted in Pennsylvania and New Jersey over the past 12 months. Measurements include 3D digital elevation model reconstructions of ice particles, and associated statistical analyses of entire particles and particle sub-facets and surfaces. This 3D analysis reveals that morphologies of most ice particles captured deviate significantly from ideal habits, and display geometric complexity and surface roughness at multiple measureable scales, ranging from 100's nanometers to 100's of microns. The presentation suggests potential a path forward for representing scattering from a realistically complex array of ice particle shapes and surfaces.

HST High Gain Antennae photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-04

S61-E-009 (4 Dec 1993) --- This view of one of two High Gain Antennae (HGA) on the Hubble Space Telescope (HST) was photographed with an Electronic Still Camera (ESC). The scene was down linked to ground controllers soon after the Space Shuttle Endeavour caught up to the orbiting telescope 320 miles above Earth. Shown here before grapple, the HST was captured on December 4, 1993 in order to service the telescope. Over a period of five days, four of the seven STS-61 crew members will work in alternating pairs outside Endeavour's shirt sleeve environment. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

HST Solar Arrays photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-04

S61-E-002 (4 Dec 1993) --- This view, backdropped against the blackness of space shows one of two original Solar Arrays (SA) on the Hubble Space Telescope (HST). The scene was photographed from inside Endeavour's cabin with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. This view features the minus V-2 panel. Endeavour's crew captured the HST on December 4, 1993 in order to service the telescope over a period of five days. Four of the crew members will work in alternating pairs outside Endeavour's shirt sleeve environment to service the giant telescope. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

HST Solar Arrays photographed by Electronic Still Camera

NASA Image and Video Library

1993-12-04

S61-E-003 (4 Dec 1993) --- This medium close-up view of one of two original Solar Arrays (SA) on the Hubble Space Telescope (HST) was photographed with an Electronic Still Camera (ESC), and down linked to ground controllers soon afterward. This view shows the cell side of the minus V-2 panel. Endeavour's crew captured the HST on December 4, 1993 in order to service the telescope over a period of five days. Four of the crew members will work in alternating pairs outside Endeavour's shirt sleeve environment to service the giant telescope. Electronic still photography is a relatively new technology which provides the means for a handheld camera to electronically capture and digitize an image with resolution approaching film quality. The electronic still camera has flown as an experiment on several other shuttle missions.

Charge equilibrium and radiation of low-energy cosmic rays passing through interstellar medium

NASA Technical Reports Server (NTRS)

Rule, D. W.; Omidvar, K.

1979-01-01

The charge equilibrium and radiation of an oxygen and an iron beam in the MeV per nucleon energy range, representing a typical beam of low-energy cosmic rays passing through the interstellar medium, are considered. Electron loss of the beam has been taken into account by means of the first Born approximation, allowing for the target atom to remain unexcited or to be excited to all possible states. Electron-capture cross sections have been calculated by means of the scaled Oppenheimer-Brinkman-Kramers approximation, taking into account all atomic shells of the target atoms and capture into all excited states of the projectile. The capture and loss cross sections are found to be within 20%-30% of the existing experimental values for most of the cases considered. Radiation of the beam due to electron capture into the excited states of the ion, collisional excitation, and collisional inner-shell ionization, taking into account the fluorescence yield of the ions, has been considered. Effective X-ray production cross sections and multiplicities for the most energetic X-ray lines emitted by the Fe and O beams have been calculated, and error estimates made for the results.

Study of Gamow-Teller strength and associated weak-rates on odd-A nuclei in stellar matter

NASA Astrophysics Data System (ADS)

Majid, Muhammad; Nabi, Jameel-Un; Riaz, Muhammad

In a recent study by Cole et al. [A. L. Cole et al., Phys. Rev. C 86 (2012) 015809], it was concluded that quasi-particle random phase approximation (QRPA) calculations show larger deviations and overestimate the total experimental Gamow-Teller (GT) strength. It was also concluded that QRPA calculated electron capture rates exhibit larger deviation than those derived from the measured GT strength distributions. The main purpose of this study is to probe the findings of the Cole et al. paper. This study gives useful information on the performance of QRPA-based nuclear models. As per simulation results, the capturing of electrons that occur on medium heavy isotopes have a significant role in decreasing the ratio of electron-to-baryon content of the stellar interior during the late stages of core evolution. We report the calculation of allowed charge-changing transitions strength for odd-A fp-shell nuclei (45Sc and 55Mn) by employing the deformed pn-QRPA approach. The computed GT transition strength is compared with previous theoretical calculations and measured data. For stellar applications, the corresponding electron capture rates are computed and compared with rates using previously calculated and measured GT values. Our finding shows that our calculated results are in decent accordance with measured data. At higher stellar temperature, our calculated electron capture rates are larger than those calculated by independent particle model (IPM) and shell model. It was further concluded that at low temperature and high density regions, the positron emission weak-rates from 45Sc and 55Mn may be neglected in simulation codes.

Importance of Thomas single-electron transfer in fast p-He collisions

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

Fischer, D.; Max-Planck-Institut fuer Kernphysik, Saupfercheckweg 1 D-69126; Gudmundsson, M.

We report experimental angular differential cross sections for nonradiative single-electron capture in p-He collisions (p+ He -> H + He{sup +}) with a separate peak at the 0.47 mrad Thomas scattering angle for energies in the 1.3-12.5 MeV range. We find that the intensity of this peak scales with the projectile velocity as v{sub P}{sup -11}. This constitutes the first experimental test of the prediction from 1927 by L. H. Thomas [Proc. R. Soc. 114, 561 (1927)]. At our highest energy, the peak at the Thomas angle contributes with 13.5% to the total integrated nonradiative single-electron capture cross section.

Probing plasma wakefields using electron bunches generated from a laser wakefield accelerator

NASA Astrophysics Data System (ADS)

Zhang, C. J.; Wan, Y.; Guo, B.; Hua, J. F.; Pai, C.-H.; Li, F.; Zhang, J.; Ma, Y.; Wu, Y. P.; Xu, X. L.; Mori, W. B.; Chu, H.-H.; Wang, J.; Lu, W.; Joshi, C.

2018-04-01

We show experimental results of probing the electric field structure of plasma wakes by using femtosecond relativistic electron bunches generated from a laser wakefield accelerator. Snapshots of laser-driven linear wakes in plasmas with different densities and density gradients are captured. The spatiotemporal evolution of the wake in a plasma density up-ramp is recorded. Two parallel wakes driven by a laser with a main spot and sidelobes are identified in the experiment and reproduced in simulations. The capability of this new method for capturing the electron- and positron-driven wakes is also shown via 3D particle-in-cell simulations.

Exact Time-Dependent Exchange-Correlation Potential in Electron Scattering Processes

NASA Astrophysics Data System (ADS)

Suzuki, Yasumitsu; Lacombe, Lionel; Watanabe, Kazuyuki; Maitra, Neepa T.

2017-12-01

We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are completely missed by adiabatic approximations that, consequently, significantly underestimate the scattering probability. A recently proposed nonadiabatic approximation is shown to correctly capture the approach of the electron to the target when the initial Kohn-Sham state is chosen judiciously, and it is more accurate than standard adiabatic functionals but ultimately fails to accurately capture reflection. These results may explain the underestimation of scattering probabilities in some recent studies on molecules and surfaces.

Collisional-radiative nonequilibrium in partially ionized atomic nitrogen

NASA Technical Reports Server (NTRS)

Kunc, J. A.; Soon, W. H.

1989-01-01

A nonlinear collisional-radiative model for determination of nonequilibrium production of electrons, excited atoms, and bound-bound, dielectronic and continuum line intensities in stationary partially ionized atomic nitrogen is presented. Populations of 14 atomic levels and line intensities are calculated in plasma with T(e) = 8000-15,000 K and N(t) = 10 to the 12th - 10 to the 18th/cu cm. Transport of radiation is included by coupling the rate equations of production of the electrons and excited atoms with the radiation escape factors, which are not constant but depend on plasma conditions.

Normal-mode-based analysis of electron plasma waves with second-order Hermitian formalism

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

Ramos, J. J.; White, R. L.

The classic problem of the dynamic evolution and Landau damping of linear Langmuir electron waves in a collisionless plasma with Maxwellian background is cast as a second-order, self-adjoint problem with a continuum spectrum of real and positive squared frequencies. The corresponding complete basis of singular normal modes is obtained, along with their orthogonality relation. This yields easily the general expression of the time-reversal-invariant solution for any initial-value problem. Examples are then given for specific initial conditions that illustrate different behaviors of the Landau-damped macroscopic moments of the perturbations.

Near-infrared and ultraviolet spectrophotometry of the young planetary nebula Hubble 12

NASA Technical Reports Server (NTRS)

Rudy, Richard J.; Rossano, George S.; Erwin, Peter; Puetter, R. C.; Feibelman, Walter A.

1993-01-01

The young planetary nebula Hubble 12 is observed using near-IR and UV spectrophotometry. The brightness of the O I lines, which is greater than in any other planetary nebula yet measured, indicates that fluorescent excitation by stellar continuum is the principal mechanism generating these lines. Extinction, electron density, and electron temperature are determined using infrared measurements combined with UV data and published optical observations. The range in extinction, density, and temperature implies that, within the ionized region, pockets of emission with distinctly different conditions exist. Logarithmic abundances for helium, oxygen, and sulfur are presented.

Normal-mode-based analysis of electron plasma waves with second-order Hermitian formalism

DOE PAGES

Ramos, J. J.; White, R. L.

2018-03-01

The classic problem of the dynamic evolution and Landau damping of linear Langmuir electron waves in a collisionless plasma with Maxwellian background is cast as a second-order, self-adjoint problem with a continuum spectrum of real and positive squared frequencies. The corresponding complete basis of singular normal modes is obtained, along with their orthogonality relation. This yields easily the general expression of the time-reversal-invariant solution for any initial-value problem. Examples are then given for specific initial conditions that illustrate different behaviors of the Landau-damped macroscopic moments of the perturbations.

Thomson scattering in the average-atom approximation.

PubMed

Johnson, W R; Nilsen, J; Cheng, K T

2012-09-01

The average-atom model is applied to study Thomson scattering of x-rays from warm dense matter with emphasis on scattering by bound electrons. Parameters needed to evaluate the dynamic structure function (chemical potential, average ionic charge, free electron density, bound and continuum wave functions, and occupation numbers) are obtained from the average-atom model. The resulting analysis provides a relatively simple diagnostic for use in connection with x-ray scattering measurements. Applications are given to dense hydrogen, beryllium, aluminum, and titanium plasmas. In the case of titanium, bound states are predicted to modify the spectrum significantly.

Feasibility of real-time capture of routine clinical data in the electronic health record: a hospital-based, observational service-evaluation study

PubMed Central

Archbold, R Andrew; Weerackody, Roshan; Barnes, Michael R; Lee, Aaron M; Janjuha, Surjeet; Gutteridge, Charles; Robson, John; Timmis, Adam

2018-01-01

Objectives The electronic health record (EHR) is underused in the hospital setting. The aim of this service evaluation study was to respond to National Health Service (NHS) Digital’s ambition for a paperless NHS by capturing routinely collected cardiac outpatient data in the EHR to populate summary patient reports and provide a resource for audit and research. Design A PowerForm template was developed within the Cerner EHR, for real-time entry of routine clinical data by clinicians attending a cardiac outpatient clinic. Data captured within the PowerForm automatically populated a SmartTemplate to generate a view-only report that was immediately available for the patient and for electronic transmission to the referring general practitioner (GP). Results During the first 8 months, the PowerForm template was used in 61% (360/594) of consecutive outpatient referrals increasing from 42% to 77% during the course of the study. Structured patient reports were available for immediate sharing with the referring GP using Cerner Health Information Exchange technology while electronic transmission was successfully developed in a substudy of 64 cases, with direct delivery by the NHS Data Transfer Service in 29 cases and NHS mail in the remainder. In feedback, the report’s immediate availability was considered very or extremely important by >80% of the patients and GPs who were surveyed. Both groups reported preference of the patient report to the conventional typed letter. Deidentified template data for all 360 patients were successfully captured within the Trust system, confirming availability of these routinely collected outpatient data for audit and research. Conclusion Electronic template development tailored to the requirements of a specialist outpatient clinic facilitates capture of routinely collected data within the Cerner EHR. These data can be made available for audit and research. They can also be used to enhance communication by populating structured reports for immediate delivery to patients and GPs. PMID:29523565

Creation of an Accurate Algorithm to Detect Snellen Best Documented Visual Acuity from Ophthalmology Electronic Health Record Notes.

PubMed

Mbagwu, Michael; French, Dustin D; Gill, Manjot; Mitchell, Christopher; Jackson, Kathryn; Kho, Abel; Bryar, Paul J

2016-05-04

Visual acuity is the primary measure used in ophthalmology to determine how well a patient can see. Visual acuity for a single eye may be recorded in multiple ways for a single patient visit (eg, Snellen vs. Jäger units vs. font print size), and be recorded for either distance or near vision. Capturing the best documented visual acuity (BDVA) of each eye in an individual patient visit is an important step for making electronic ophthalmology clinical notes useful in research. Currently, there is limited methodology for capturing BDVA in an efficient and accurate manner from electronic health record (EHR) notes. We developed an algorithm to detect BDVA for right and left eyes from defined fields within electronic ophthalmology clinical notes. We designed an algorithm to detect the BDVA from defined fields within 295,218 ophthalmology clinical notes with visual acuity data present. About 5668 unique responses were identified and an algorithm was developed to map all of the unique responses to a structured list of Snellen visual acuities. Visual acuity was captured from a total of 295,218 ophthalmology clinical notes during the study dates. The algorithm identified all visual acuities in the defined visual acuity section for each eye and returned a single BDVA for each eye. A clinician chart review of 100 random patient notes showed a 99% accuracy detecting BDVA from these records and 1% observed error. Our algorithm successfully captures best documented Snellen distance visual acuity from ophthalmology clinical notes and transforms a variety of inputs into a structured Snellen equivalent list. Our work, to the best of our knowledge, represents the first attempt at capturing visual acuity accurately from large numbers of electronic ophthalmology notes. Use of this algorithm can benefit research groups interested in assessing visual acuity for patient centered outcome. All codes used for this study are currently available, and will be made available online at https://phekb.org.

Creation of an Accurate Algorithm to Detect Snellen Best Documented Visual Acuity from Ophthalmology Electronic Health Record Notes

PubMed Central

French, Dustin D; Gill, Manjot; Mitchell, Christopher; Jackson, Kathryn; Kho, Abel; Bryar, Paul J

2016-01-01

Background Visual acuity is the primary measure used in ophthalmology to determine how well a patient can see. Visual acuity for a single eye may be recorded in multiple ways for a single patient visit (eg, Snellen vs. Jäger units vs. font print size), and be recorded for either distance or near vision. Capturing the best documented visual acuity (BDVA) of each eye in an individual patient visit is an important step for making electronic ophthalmology clinical notes useful in research. Objective Currently, there is limited methodology for capturing BDVA in an efficient and accurate manner from electronic health record (EHR) notes. We developed an algorithm to detect BDVA for right and left eyes from defined fields within electronic ophthalmology clinical notes. Methods We designed an algorithm to detect the BDVA from defined fields within 295,218 ophthalmology clinical notes with visual acuity data present. About 5668 unique responses were identified and an algorithm was developed to map all of the unique responses to a structured list of Snellen visual acuities. Results Visual acuity was captured from a total of 295,218 ophthalmology clinical notes during the study dates. The algorithm identified all visual acuities in the defined visual acuity section for each eye and returned a single BDVA for each eye. A clinician chart review of 100 random patient notes showed a 99% accuracy detecting BDVA from these records and 1% observed error. Conclusions Our algorithm successfully captures best documented Snellen distance visual acuity from ophthalmology clinical notes and transforms a variety of inputs into a structured Snellen equivalent list. Our work, to the best of our knowledge, represents the first attempt at capturing visual acuity accurately from large numbers of electronic ophthalmology notes. Use of this algorithm can benefit research groups interested in assessing visual acuity for patient centered outcome. All codes used for this study are currently available, and will be made available online at https://phekb.org. PMID:27146002

Electrical characterization of plasma-grown oxides on gallium arsenide

NASA Technical Reports Server (NTRS)

Hshieh, F. I.; Bhat, K. N.; Ghandhi, S. K.; Borrego, J. M.

1985-01-01

Plasma-grown GaAs oxides and their interfaces have been characterized by measuring the electrical properties of metal-oxide-semiconductor capacitors and of Schottky junctions. The current transport mechanism in the oxide at high electrical field was found to be Frankel-Poole emission, with an electron trap center at 0.47 eV below the conduction band of the oxide. The interface-state density, evaluated from capacitance and conductance measurements, exhibits a U-shaped interface-state continuum extending over the entire band gap. Two discrete deep states with high concentration are superimposed on this continuum at 0.40 and 0.70 eV below the conduction band. The results obtained from measurements on Schottky junctions have excluded the possibility that these two deep states originate from plasma damage. Possible origins of these states are discussed in this paper.

Electron temperature diagnostics of aluminium plasma in a z-pinch experiment at the “QiangGuang-1" facility

NASA Astrophysics Data System (ADS)

Li, Mo; Wu, Jian; Wang, Liang-Ping; Wu, Gang; Han, Juan-Juan; Guo, Ning; Qiu, Meng-Tong

2012-12-01

Two curved crystal spectrometers are set up on the “QiangGuang-1" generator to measure the z-pinch plasma spectra emitted from planar aluminum wire array loads. Kodak Biomax-MS film and an IRD AXUVHS5# array are employed to record time-integrated and time-resolved free-bound radiation, respectively. The photon energy recorded by each detector is ascertained by using the L-shell lines of molybdenum plasma. Based on the exponential relation between the continuum power and photon energies, the aluminum plasma electron temperatures are measured. For the time-integrated diagnosis, several “bright spots" indicate electron temperatures between (450 eV ~ 520 eV) ± 35%. And for the time-resolved ones, the result shows that the electron temperature reaches about 800 eV ± 30% at peak power. The system satisfies the demand of z-pinch plasma electron temperature diagnosis on a ~ 1 MA facility.

Multi-million atom electronic structure calculations for quantum dots

NASA Astrophysics Data System (ADS)

Usman, Muhammad

Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted as artificial atoms with the potential to be custom tailored to new functionality. In the past decade or so, these nanostructures have attracted significant experimental and theoretical attention in the field of nanoscience. The new and tunable optical and electrical properties of these artificial atoms have been proposed in a variety of different fields, for example in communication and computing systems, medical and quantum computing applications. Predictive and quantitative modeling and simulation of these structures can help to narrow down the vast design space to a range that is experimentally affordable and move this part of nanoscience to nano-Technology. Modeling of such quantum dots pose a formidable challenge to theoretical physicists because: (1) Strain originating from the lattice mismatch of the materials penetrates deep inside the buffer surrounding the quantum dots and require large scale (multi-million atom) simulations to correctly capture its effect on the electronic structure, (2) The interface roughness, the alloy randomness, and the atomistic granularity require the calculation of electronic structure at the atomistic scale. Most of the current or past theoretical calculations are based on continuum approach such as effective mass approximation or k.p modeling capturing either no or one of the above mentioned effects, thus missing some of the essential physics. The Objectives of this thesis are: (1) to model and simulate the experimental quantum dot topologies at the atomistic scale; (2) to theoretically explore the essential physics i.e. long range strain, linear and quadratic piezoelectricity, interband optical transition strengths, quantum confined stark shift, coherent coupling of electronic states in a quantum dot molecule etc.; (3) to assess the potential use of the quantum dots in real device implementation and to provide physical insight to the experimentalists. Full three dimensional strain and electronic structure simulations of quantum dot structures containing multi-million atoms are done using NEMO 3-D. Both single and vertically stacked quantum dot structures are analyzed in detail. The results show that the strain and the piezoelectricity significantly impact the electronic structure of these devices. This work shows that the InAs quantum dots when placed in the InGaAs quantum well red shifts the emission wavelength. Such InAs/GaAs-based optical devices can be used for optical-fiber based communication systems at longer wavelengths (1.3um -- 1.5um). Our atomistic simulations of InAs/InGaAs/GaAs quantum dots quantitatively match with the experiment and give the critical insight of the physics involved in these structures. A single quantum dot molecule is studied for coherent quantum coupling of electronic states under the influence of static electric field applied in the growth direction. Such nanostructures can be used in the implementation of quantum information technologies. A close quantitative match with the experimental optical measurements allowed us to get a physical insight into the complex physics of quantum tunnel couplings of electronic states as the device operation switches between atomic and molecular regimes. Another important aspect is to design the quantum dots for a desired isotropic polarization of the optical emissions. Both single and coupled quantum dots are studied for TE/TM ratio engineering. The atomistic study provides a detailed physical analysis of these computationally expensive large nanostructures and serves as a guide for the experimentalists for the design of the polarization independent devices for the optical communication systems.

A Highly Sensitive Method for Quantitative Determination of Abscisic Acid 1

PubMed Central

Michler, Charles H.; Lineberger, R. Daniel; Chism, Grady W.

1986-01-01

An abscisic acid derivative was formed by reaction with pentafluorobenzyl bromide which allowed highly sensitive detection by gas-liquid chromatography with electron capture detection. In comparison to the methyl ester derivative, the pentafluorobenzyl derivative of abscisic acid was four times more sensitive to electron capture detection and was stable at room temperature in the presence of ultraviolet light. Derivatization was rapid and the molecular weight of the new compound was confirmed by gas-liquid chromatography-mass spectrometry. PMID:16665076

Absolute emission cross sections for electron capture reactions of C2+, N3+, N4+ and O3+ ions in collisions with Li(2s) atoms

NASA Astrophysics Data System (ADS)

Rieger, G.; Pinnington, E. H.; Ciubotariu, C.

2000-12-01

Absolute photon emission cross sections following electron capture reactions have been measured for C2+, N3+, N4+ and O3+ ions colliding with Li(2s) atoms at keV energies. The results are compared with calculations using the extended classical over-the-barrier model by Niehaus. We explore the limits of our experimental method and present a detailed discussion of experimental errors.

Ensemble of electrophoretically captured gold nanoparticles as a fingerprint of Boltzmann velocity distribution

NASA Astrophysics Data System (ADS)

Hong, S. H.; Kang, M. G.; Lim, J. H.; Hwang, S. W.

2008-07-01

An ensemble of electrophoretically captured gold nanoparticles is exploited to fingerprint their velocity distribution in solution. The electrophoretic capture is performed using a dc biased nanogap electrode, and panoramic scanning electron microscopic images are inspected to obtain the regional density of the captured gold nanoparticles. The regional density profile along the surface of the electrode is in a quantitative agreement with the calculated density of the captured nanoparticles. The calculated density is obtained by counting, in the Boltzmann distribution, the number of nanoparticles whose thermal velocity is smaller than the electrophoretic velocity.

Scalable sensing electronics towards a motion capture suit

NASA Astrophysics Data System (ADS)

Xu, Daniel; Gisby, Todd A.; Xie, Shane; Anderson, Iain A.

2013-04-01

Being able to accurately record body motion allows complex movements to be characterised and studied. This is especially important in the film or sport coaching industry. Unfortunately, the human body has over 600 skeletal muscles, giving rise to multiple degrees of freedom. In order to accurately capture motion such as hand gestures, elbow or knee flexion and extension, vast numbers of sensors are required. Dielectric elastomer (DE) sensors are an emerging class of electroactive polymer (EAP) that is soft, lightweight and compliant. These characteristics are ideal for a motion capture suit. One challenge is to design sensing electronics that can simultaneously measure multiple sensors. This paper describes a scalable capacitive sensing device that can measure up to 8 different sensors with an update rate of 20Hz.

Electron and positron scattering from CF 3I molecules below 600 eV: a comparison with CF 3H

NASA Astrophysics Data System (ADS)

Kawada, Michihito K.; Sueoka, Osamu; Kimura, Mineo

2000-11-01

The total cross-sections (TCSs) for electron and positron scattering from CF 3I molecules have been studied experimentally. A theoretical analysis based on the continuum multiple-scattering (CMS) method has been performed to understand the origin of resonances and the elastic cross-sections. The present TCS for electron scattering is found to be larger by about 20% than that of T. Underwood-Lemons, D.C. Winkler, J.A. Tossel, J.H. Moore [J. Chem. Phys. 100 (1994) 9117] although the general shape agrees well in the entire energy studied. The difference in the cross-sections for CF 3I and CF 3H is explained by the sizes and the dipole moments of these molecules.

Vertical detachment energy of hydrated electron based on a modified form of solvent reorganization energy.

PubMed

Wang, Xing-Jian; Zhu, Quan; Li, Yun-Kui; Cheng, Xue-Min; Li, Xiang-Yuan; Fu, Ke-Xiang; He, Fu-Cheng

2010-02-18

In this work, the constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation free energy and solvent reorganization energy in the process of removing the hydrated electron. Within the framework of the continuum model, a modified expression of the vertical detachment energy (VDE) of a hydrated electron in water is formulated. Making use of the approximation of spherical cavity and point charge, the variation tendency of VDE accompanying the size increase of the water cluster has been inspected. Discussions comparing the present form of the VDE and the traditional one and the influence of the cavity radius in either the fixed pattern or the varying pattern on the VDE have been made.

Retrieval of target structure information from laser-induced photoelectrons by few-cycle bicircular laser fields

NASA Astrophysics Data System (ADS)

Hoang, Van-Hung; Le, Van-Hoang; Lin, C. D.; Le, Anh-Thu

2017-03-01

By analyzing theoretical results from a numerical solution of the time-dependent Schrödinger equation for atoms in few-cycle bicircular laser pulses, we show that high-energy photoelectron momentum spectra can be used to extract accurate elastic scattering differential cross sections of the target ion with free electrons. We find that the retrieval range for a scattering angle with bicircular pulses is wider than with linearly polarized pulses, although the retrieval method has to be modified to account for different returning directions of the electron in the continuum. This result can be used to extend the range of applicability of ultrafast imaging techniques such as laser-induced electron diffraction and for the accurate characterization of laser pulses.

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

Ghosh, Soumya; Soudackov, Alexander V.; Hammes-Schiffer, Sharon

Electron transfer and proton coupled electron transfer (PCET) reactions at electrochemical interfaces play an essential role in a broad range of energy conversion processes. The reorganization energy, which is a measure of the free energy change associated with solute and solvent rearrangements, is a key quantity for calculating rate constants for these reactions. We present a computational method for including the effects of the double layer and ionic environment of the diffuse layer in calculations of electrochemical solvent reorganization energies. This approach incorporates an accurate electronic charge distribution of the solute within a molecular-shaped cavity in conjunction with a dielectricmore » continuum treatment of the solvent, ions, and electrode using the integral equations formalism polarizable continuum model. The molecule-solvent boundary is treated explicitly, but the effects of the electrode-double layer and double layer-diffuse layer boundaries, as well as the effects of the ionic strength of the solvent, are included through an external Green’s function. The calculated total reorganization energies agree well with experimentally measured values for a series of electrochemical systems, and the effects of including both the double layer and ionic environment are found to be very small. This general approach was also extended to electrochemical PCET and produced total reorganization energies in close agreement with experimental values for two experimentally studied PCET systems. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center, funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.« less

Photoionization using the xchem approach: Total and partial cross sections of Ne and resonance parameters above the 2 s22 p5 threshold

NASA Astrophysics Data System (ADS)

Marante, Carlos; Klinker, Markus; Kjellsson, Tor; Lindroth, Eva; González-Vázquez, Jesús; Argenti, Luca; Martín, Fernando

2017-08-01

The XCHEM approach interfaces well established quantum chemistry packages with scattering numerical methods in order to describe single-ionization processes in atoms and molecules. This should allow one to describe electron correlation in the continuum at the same level of accuracy as quantum chemistry methods do for bound states. Here we have applied this method to study multichannel photoionization of Ne in the vicinity of the autoionizing states lying between the 2 s22 p5 and 2 s 2 p6 ionization thresholds. The calculated total photoionization cross sections are in very good agreement with the absolute measurement of Samson et al. [J. Electron Spectrosc. Relat. Phenom. 123, 265 (2002), 10.1016/S0368-2048(02)00026-9], and with independent benchmark calculations performed at the same level of theory. From these cross sections, we have extracted resonance positions, total autoionization widths, Fano profile parameters, and correlation parameters for the lowest three autoionizing states. The values of these parameters are in good agreement with those reported in earlier theoretical and experimental work. We have also evaluated β asymmetry parameter and partial photoionization cross sections and, from the latter, partial autoionization widths and Starace parameters for the same resonances, not yet available in the literature. Resonant features in the calculated β parameter are in good agreement with the experimental observations. We have found that the three lowest resonances preferentially decay into the 2 p-1ɛ d continuum rather than into the 2 p-1ɛ s one [Phys. Rev. A 89, 043415 (2014), 10.1103/PhysRevA.89.043415], in agreement with previous expectations, and that in the vicinity of the resonances the partial 2 p-1ɛ s cross section can be larger than the 2 p-1ɛ d one, in contrast with the accepted idea that the latter should amply dominate in the whole energy range. These results show the potential of the XCHEM approach to describe highly correlated process in the ionization continuum of many-electron systems, in particular molecules, for which the XCHEM code has been specifically designed.

Characteristics of electron distributions observed during large amplitude whistler wave events in the magnetosphere

NASA Astrophysics Data System (ADS)

Wilson, L. B., III; Cattell, C. A.; Kellogg, P. J.; Goetz, K.; Wygant, J.; Breneman, A. W.; Kersten, K.

2010-12-01

We present a statistical study of the characteristics of electron distributions associated with large amplitude whistler waves inside the terrestrial magnetosphere using waveform capture data as an addition of the study by Kellogg et al., [2010b]. We identified three types of electron distributions observed simultaneously with the whistler waves including beam-like, beam/flattop, and anisotropic distributions. The whistlers exhibited different characteristics dependent upon the observed electron distributions. The majority of the waveforms observed in our study have f/fce ≤ 0.5 and are observed primarily in the radiation belts outside the plasmapause simultaneously with anisotropic electron distributions. We also present an example waveform capture of the largest magnetic field amplitude (≥ 8 nT pk-pk) whistler wave measured in the radiation belts. The majority of the largest amplitude whistlers occur during magnetically active periods (AE > 200 nT).

Theoretical investigation of the electron capture and loss processes in the collisions of He2+ + Ne.

PubMed

Hong, Xuhai; Wang, Feng; Jiao, Yalong; Su, Wenyong; Wang, Jianguo; Gou, Bingcong

2013-08-28

Based on the time-dependent density functional theory, a method is developed to study ion-atom collision dynamics, which self-consistently couples the quantum mechanical description of electron dynamics with the classical treatment of the ion motion. Employing real-time and real-space method, the coordinate space translation technique is introduced to allow one to focus on the region of target or projectile depending on the actual concerned process. The benchmark calculations are performed for the collisions of He(2+) + Ne, and the time evolution of electron density distribution is monitored, which provides interesting details of the interaction dynamics between the electrons and ion cores. The cross sections of single and many electron capture and loss have been calculated in the energy range of 1-1000 keV/amu, and the results show a good agreement with the available experiments over a wide range of impact energies.

Characteristics of Electron Distributions Observed During Large Amplitude Whistler Wave Events in the Magnetosphere

NASA Technical Reports Server (NTRS)

Wilson, Lynn B., III

2010-01-01

We present a statistical study of the characteristics of electron distributions associated with large amplitude whistler waves inside the terrestrial magnetosphere using waveform capture data as an addition of the study by Kellogg et al., [2010b]. We identified three types of electron distributions observed simultaneously with the whistler waves including beam-like, beam/flattop, and anisotropic distributions. The whistlers exhibited different characteristics dependent upon the observed electron distributions. The majority of the waveforms observed in our study have f/fce < or = 0.5 and are observed primarily in the radiation belts outside the plasmapause simultaneously with anisotropic electron distributions. We also present an example waveform capture of the largest magnetic field amplitude (> or = 8 nT pk-pk) whistler wave measured in the radiation belts. The majority of the largest amplitude whistlers occur during magnetically active periods (AE > 200 nT).

Double-shot MeV electron diffraction and microscopy

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

Musumeci, P.; Cesar, D.; Maxson, J.

Here in this paper, we study by numerical simulations a time-resolved MeV electron scattering mode where two consecutive electron pulses are used to capture the evolution of a material sample on 10 ps time scales. The two electron pulses are generated by illuminating a photocathode in a radiofrequency photogun by two short laser pulses with adjustable delay. A streak camera/deflecting cavity is used after the sample to project the two electron bunches on two well separated regions of the detector screen. By using sufficiently short pulses, the 2D spatial information from each snapshot can be preserved. This “double-shot” technique enablesmore » the efficient capture of irreversible dynamics in both diffraction and imaging modes. Finally, in this work, we demonstrate both modes in start-to-end simulations of the UCLA Pegasus MeV microscope column.« less

Double-shot MeV electron diffraction and microscopy

DOE PAGES

Musumeci, P.; Cesar, D.; Maxson, J.

2017-05-19

Here in this paper, we study by numerical simulations a time-resolved MeV electron scattering mode where two consecutive electron pulses are used to capture the evolution of a material sample on 10 ps time scales. The two electron pulses are generated by illuminating a photocathode in a radiofrequency photogun by two short laser pulses with adjustable delay. A streak camera/deflecting cavity is used after the sample to project the two electron bunches on two well separated regions of the detector screen. By using sufficiently short pulses, the 2D spatial information from each snapshot can be preserved. This “double-shot” technique enablesmore » the efficient capture of irreversible dynamics in both diffraction and imaging modes. Finally, in this work, we demonstrate both modes in start-to-end simulations of the UCLA Pegasus MeV microscope column.« less

Dynamic imaging with electron microscopy

ScienceCinema

Campbell, Geoffrey; McKeown, Joe; Santala, Melissa

2018-02-13

Livermore researchers have perfected an electron microscope to study fast-evolving material processes and chemical reactions. By applying engineering, microscopy, and laser expertise to the decades-old technology of electron microscopy, the dynamic transmission electron microscope (DTEM) team has developed a technique that can capture images of phenomena that are both very small and very fast. DTEM uses a precisely timed laser pulse to achieve a short but intense electron beam for imaging. When synchronized with a dynamic event in the microscope's field of view, DTEM allows scientists to record and measure material changes in action. A new movie-mode capability, which earned a 2013 R&D 100 Award from R&D Magazine, uses up to nine laser pulses to sequentially capture fast, irreversible, even one-of-a-kind material changes at the nanometer scale. DTEM projects are advancing basic and applied materials research, including such areas as nanostructure growth, phase transformations, and chemical reactions.

Attosecond time-energy structure of X-ray free-electron laser pulses

NASA Astrophysics Data System (ADS)

Hartmann, N.; Hartmann, G.; Heider, R.; Wagner, M. S.; Ilchen, M.; Buck, J.; Lindahl, A. O.; Benko, C.; Grünert, J.; Krzywinski, J.; Liu, J.; Lutman, A. A.; Marinelli, A.; Maxwell, T.; Miahnahri, A. A.; Moeller, S. P.; Planas, M.; Robinson, J.; Kazansky, A. K.; Kabachnik, N. M.; Viefhaus, J.; Feurer, T.; Kienberger, R.; Coffee, R. N.; Helml, W.

2018-04-01

The time-energy information of ultrashort X-ray free-electron laser pulses generated by the Linac Coherent Light Source is measured with attosecond resolution via angular streaking of neon 1s photoelectrons. The X-ray pulses promote electrons from the neon core level into an ionization continuum, where they are dressed with the electric field of a circularly polarized infrared laser. This induces characteristic modulations of the resulting photoelectron energy and angular distribution. From these modulations we recover the single-shot attosecond intensity structure and chirp of arbitrary X-ray pulses based on self-amplified spontaneous emission, which have eluded direct measurement so far. We characterize individual attosecond pulses, including their instantaneous frequency, and identify double pulses with well-defined delays and spectral properties, thus paving the way for X-ray pump/X-ray probe attosecond free-electron laser science.

A nonmonotonic dependence of standard rate constant on reorganization energy for heterogeneous electron transfer processes on electrode surface

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

Xu Weilin; Li Songtao; Zhou Xiaochun

2006-05-07

In the present work a nonmonotonic dependence of standard rate constant (k{sup 0}) on reorganization energy ({lambda}) was discovered qualitatively from electron transfer (Marcus-Hush-Levich) theory for heterogeneous electron transfer processes on electrode surface. It was found that the nonmonotonic dependence of k{sup 0} on {lambda} is another result, besides the disappearance of the famous Marcus inverted region, coming from the continuum of electronic states in electrode: with the increase of {lambda}, the states for both Process I and Process II ET processes all vary from nonadiabatic to adiabatic state continuously, and the {lambda} dependence of k{sup 0} for Process Imore » is monotonic thoroughly, while for Process II on electrode surface the {lambda} dependence of k{sup 0} could show a nonmonotonicity.« less

Protection of DNA against low-energy electrons by amino acids: a first-principles molecular dynamics study.

PubMed

Gu, Bin; Smyth, Maeve; Kohanoff, Jorge

2014-11-28

Using first-principles molecular dynamics simulations, we have investigated the notion that amino acids can play a protective role when DNA is exposed to excess electrons produced by ionizing radiation. In this study we focus on the interaction of glycine with the DNA nucleobase thymine. We studied thymine-glycine dimers and a condensed phase model consisting of one thymine molecule solvated in amorphous glycine. Our results show that the amino acid acts as a protective agent for the nucleobase in two ways. If the excess electron is initially captured by the thymine, then a proton is transferred in a barrier-less way from a neighboring hydrogen-bonded glycine. This stabilizes the excess electron by reducing the net partial charge on the thymine. In the second mechanism the excess electron is captured by a glycine, which acts as a electron scavenger that prevents electron localization in DNA. Both these mechanisms introduce obstacles to further reactions of the excess electron within a DNA strand, e.g. by raising the free energy barrier associated with strand breaks.

Super-AGB Stars and their Role as Electron Capture Supernova Progenitors

NASA Astrophysics Data System (ADS)

Doherty, Carolyn L.; Gil-Pons, Pilar; Siess, Lionel; Lattanzio, John C.

2017-11-01

We review the lives, deaths and nucleosynthetic signatures of intermediate-mass stars in the range ≈6-12 M⊙, which form super-AGB stars near the end of their lives. The critical mass boundaries both between different types of massive white dwarfs (CO, CO-Ne, ONe), and between white dwarfs and supernovae, are examined along with the relative fraction of super-AGB stars that end life either as an ONe white dwarf or as a neutron star (or an ONeFe white dwarf), after undergoing an electron capture supernova event. The contribution of the other potential single-star channel to electron-capture supernovae, that of the failed massive stars, is also discussed. The factors that influence these different final fates and mass limits, such as composition, rotation, the efficiency of convection, the nuclear reaction rates, mass-loss rates, and third dredge-up efficiency, are described. We stress the importance of the binary evolution channels for producing electron-capture supernovae. Recent nucleosynthesis calculations and elemental yield results are discussed and a new set of s-process heavy element yields is presented. The contribution of super-AGB star nucleosynthesis is assessed within a Galactic perspective, and the (super-)AGB scenario is considered in the context of the multiple stellar populations seen in globular clusters. A brief summary of recent works on dust production is included. Last, we conclude with a discussion of the observational constraints and potential future advances for study into these stars on the low mass/high mass star boundary.

Continuum modeling of rate-dependent granular flows in SPH

DOE PAGES

Hurley, Ryan C.; Andrade, José E.

2016-09-13

In this paper, we discuss a constitutive law for modeling rate-dependent granular flows that has been implemented in smoothed particle hydrodynamics (SPH). We model granular materials using a viscoplastic constitutive law that produces a Drucker–Prager-like yield condition in the limit of vanishing flow. A friction law for non-steady flows, incorporating rate-dependence and dilation, is derived and implemented within the constitutive law. We compare our SPH simulations with experimental data, demonstrating that they can capture both steady and non-steady dynamic flow behavior, notably including transient column collapse profiles. In conclusion, this technique may therefore be attractive for modeling the time-dependent evolutionmore » of natural and industrial flows.« less

DEM Particle Fracture Model

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

Zhang, Boning; Herbold, Eric B.; Homel, Michael A.

2015-12-01

An adaptive particle fracture model in poly-ellipsoidal Discrete Element Method is developed. The poly-ellipsoidal particle will break into several sub-poly-ellipsoids by Hoek-Brown fracture criterion based on continuum stress and the maximum tensile stress in contacts. Also Weibull theory is introduced to consider the statistics and size effects on particle strength. Finally, high strain-rate split Hopkinson pressure bar experiment of silica sand is simulated using this newly developed model. Comparisons with experiments show that our particle fracture model can capture the mechanical behavior of this experiment very well, both in stress-strain response and particle size redistribution. The effects of density andmore » packings o the samples are also studied in numerical examples.« less

Melanoma detection using smartphone and multimode hyperspectral imaging

NASA Astrophysics Data System (ADS)

MacKinnon, Nicholas; Vasefi, Fartash; Booth, Nicholas; Farkas, Daniel L.

2016-04-01

This project's goal is to determine how to effectively implement a technology continuum from a low cost, remotely deployable imaging device to a more sophisticated multimode imaging system within a standard clinical practice. In this work a smartphone is used in conjunction with an optical attachment to capture cross-polarized and collinear color images of a nevus that are analyzed to quantify chromophore distribution. The nevus is also imaged by a multimode hyperspectral system, our proprietary SkinSpect™ device. Relative accuracy and biological plausibility of the two systems algorithms are compared to assess aspects of feasibility of in-home or primary care practitioner smartphone screening prior to rigorous clinical analysis via the SkinSpect.

An optical flow-based state-space model of the vocal folds.

PubMed

Granados, Alba; Brunskog, Jonas

2017-06-01

High-speed movies of the vocal fold vibration are valuable data to reveal vocal fold features for voice pathology diagnosis. This work presents a suitable Bayesian model and a purely theoretical discussion for further development of a framework for continuum biomechanical features estimation. A linear and Gaussian nonstationary state-space model is proposed and thoroughly discussed. The evolution model is based on a self-sustained three-dimensional finite element model of the vocal folds, and the observation model involves a dense optical flow algorithm. The results show that the method is able to capture different deformation patterns between the computed optical flow and the finite element deformation, controlled by the choice of the model tissue parameters.

Eikonal approximation for proton-helium electron-capture processes

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

Kobayashi, K.; Toshima, N.; Ishihara, T.

1985-09-01

We calculate the capture cross sections for H/sup +/+He..-->..H+He/sup +/, treating the passive electron explicitly in a distorted-wave formalism based on the eikonal approximation. It is found that the shape of the differential cross sections is influenced considerably by the interaction between the passive electron and the incident proton, while the integrated cross sections are much less sensitive to that. The differential cross section at 293 keV agrees well with the experimental data except at extremely small scattering angles. The forward peak is reproduced well at higher energies. The integrated cross sections are in excellent agreement with experiments for themore » incident energy above 250 keV.« less

Influence of an electric field on photostimulated states in NH4BPh4 films

NASA Astrophysics Data System (ADS)

Antonova, O. V.; Nadolinny, V. A.; Il'inchik, E. A.; Trubin, S. V.

2012-10-01

The influence of an electric field on stable photostimulated triplet states of NH4BPh4 at a temperature of 77 K have been studied by EPR spectroscopy. It has been established that, on exposure to UV radiation, electron capture by traps in the band gaps takes place with formation of triplet state. After application of an electric field, triplet states are destructed because, with an increase in the applied voltage, a gradual inclination of energy bands takes place and electrons found in traps on different energy levels are released. The assumption that captured electrons are found in traps on different energy levels is confirmed by earlier studies of thermoluminescence spectra.

Electron capture dissociation of polypeptides using a 3 Tesla Fourier transform ion cyclotron resonance mass spectrometer.

PubMed

Polfer, Nicolas C; Haselmann, Kim F; Zubarev, Roman A; Langridge-Smith, Pat R R

2002-01-01

Electron capture dissociation (ECD) of polypeptides has been demonstrated using a commercially available 3 Tesla Fourier transform ion cyclotron resonance (FTICR) instrument. A conventional rhenium filament, designed for high-energy electron impact ionisation, was used to effect ECD of substance P, bee venom melittin and bovine insulin, oxidised B chain. A retarding field analysis of the effective electron kinetic energy distribution entering the ICR cell suggests that one of the most important parameters governing ECD for this particular instrument is the need to employ low trapping plate voltages. This is shown to maximise the abundance of low-energy electrons. The demonstration of ECD at this relatively low magnetic field strength could offer the prospect of more routine ECD analysis for the wider research community, given the reduced cost of such magnets and (at least theoretically) the greater ease of electron/ion cloud overlap at lower field. Copyright 2002 John Wiley & Sons, Ltd.

The Lyman continuum escape fraction of low mass star-forming galaxies at z~1.

NASA Astrophysics Data System (ADS)

Rutkowski, Michael J.; Scarlata, Claudia; Haardt, Francesco; Siana, Brian D.; Rafelski, Marc; Henry, Alaina L.; Hayes, Matthew; Salvato, Mara; Pahl, Anthony; Mehta, Vihang; Beck, Melanie; Malkan, Matthew Arnold; Teplitz, Harry I.

2016-01-01

Star-forming galaxies (SFGs) in the high redshift universe (z>6) are believed to ionize neutral hydrogen in the intergalactic medium during the epoch of reionization. We tested this assumption by studying likely analogs of these SFGs in archival HST grism spectroscopy with GALEX UV and ground-based optical images at the redshift range in which we can directly measure the rest-frame Lyman continuum (λ<912Å, LyC) emission. We selected ~1400 SFGs for study on the presence of strong Hα emission and strongly selected against those SFGs whose GALEX FUV photometry could be contaminated by low redshift interlopers along the line of sight to produce a sample of ~600 z~1 SFGs. We made no unambiguous detection of escaping Lyman continuum radiation in individual galaxies in this sample, and stacked the individual non-detections in order to constrain the absolute Lyman continuum escape fraction, fesc<2% (3σ). We sub-divided this sample and stacked SFGs to measure upper limits to fesc with respect to stellar mass,luminosity and relative orientation. For z~1 high Hα equivalent width (EW>200Å) SFGs, we found for the first time an upper limit to fesc<9%. We discuss the implications of these limits for the ionizing emissivity of high redshift SFGs during the epoch of reionization. We conclude that reionization by SFGs is only marginally consistent with independent Planck observations of the CMB electron scattering opacity unless the LyC escape fraction of SFGs increases with redshift and an unobserved population of faint (MUV<-13 AB) SFGs contributes significantly to the UV background.

Enhancing the routine health information system in rural southern Tanzania: successes, challenges and lessons learned.

PubMed

Maokola, W; Willey, B A; Shirima, K; Chemba, M; Armstrong Schellenberg, J R M; Mshinda, H; Alonso, P; Tanner, M; Schellenberg, D

2011-06-01

To describe and evaluate the use of handheld computers for the management of Health Management Information System data. Electronic data capture took place in 11 sentinel health centres in rural southern Tanzania. Information from children attending the outpatient department (OPD) and the Expanded Program on Immunization vaccination clinic was captured by trained local school-leavers, supported by monthly supervision visits. Clinical data included malaria blood slides and haemoglobin colour scale results. Quality of captured data was assessed using double data entry. Malaria blood slide results from health centre laboratories were compared to those from the study's quality control laboratory. The system took 5 months to implement, and few staffings or logistical problems were encountered. Over the following 12 months (April 2006-March 2007), 7056 attendances were recorded in 9880 infants aged 2-11 months, 50% with clinical malaria. Monthly supervision visits highlighted incomplete recording of information between OPD and laboratory records, where on average 40% of laboratory visits were missing the record of their corresponding OPD visit. Quality of microscopy from health facility laboratories was lower overall than that from the quality assurance laboratory. Electronic capture of HMIS data was rapidly and successfully implemented in this resource-poor setting. Electronic capture alone did not resolve issues of data completeness, accuracy and reliability, which are essential for management, monitoring and evaluation; suggestions to monitor and improve data quality are made. © 2011 Blackwell Publishing Ltd.

Genomics of the divergence continuum in an African plant biodiversity hotspot, I: drivers of population divergence in Restio capensis (Restionaceae).

PubMed

Lexer, C; Wüest, R O; Mangili, S; Heuertz, M; Stölting, K N; Pearman, P B; Forest, F; Salamin, N; Zimmermann, N E; Bossolini, E

2014-09-01

Understanding the drivers of population divergence, speciation and species persistence is of great interest to molecular ecology, especially for species-rich radiations inhabiting the world's biodiversity hotspots. The toolbox of population genomics holds great promise for addressing these key issues, especially if genomic data are analysed within a spatially and ecologically explicit context. We have studied the earliest stages of the divergence continuum in the Restionaceae, a species-rich and ecologically important plant family of the Cape Floristic Region (CFR) of South Africa, using the widespread CFR endemic Restio capensis (L.) H.P. Linder & C.R. Hardy as an example. We studied diverging populations of this morphotaxon for plastid DNA sequences and >14 400 nuclear DNA polymorphisms from Restriction site Associated DNA (RAD) sequencing and analysed the results jointly with spatial, climatic and phytogeographic data, using a Bayesian generalized linear mixed modelling (GLMM) approach. The results indicate that population divergence across the extreme environmental mosaic of the CFR is mostly driven by isolation by environment (IBE) rather than isolation by distance (IBD) for both neutral and non-neutral markers, consistent with genome hitchhiking or coupling effects during early stages of divergence. Mixed modelling of plastid DNA and single divergent outlier loci from a Bayesian genome scan confirmed the predominant role of climate and pointed to additional drivers of divergence, such as drift and ecological agents of selection captured by phytogeographic zones. Our study demonstrates the usefulness of population genomics for disentangling the effects of IBD and IBE along the divergence continuum often found in species radiations across heterogeneous ecological landscapes. © 2014 John Wiley & Sons Ltd.

Core Emergence in a Massive Infrared Dark Cloud: A Comparison between Mid-IR Extinction and 1.3 mm Emission

NASA Astrophysics Data System (ADS)

Kong, Shuo; Tan, Jonathan C.; Arce, Héctor G.; Caselli, Paola; Fontani, Francesco; Butler, Michael J.

2018-03-01

Stars are born from dense cores in molecular clouds. Observationally, it is crucial to capture the formation of cores in order to understand the necessary conditions and rate of the star formation process. The Atacama Large Millimeter/submillimeter Array (ALMA) is extremely powerful for identifying dense gas structures, including cores, at millimeter wavelengths via their dust continuum emission. Here, we use ALMA to carry out a survey of dense gas and cores in the central region of the massive (∼105 M ⊙) infrared dark cloud (IRDC) G28.37+0.07. The observation consists of a mosaic of 86 pointings of the 12 m array and produces an unprecedented view of the densest structures of this IRDC. In this first Letter about this data set, we focus on a comparison between the 1.3 mm continuum emission and a mid-infrared (MIR) extinction map of the IRDC. This allows estimation of the “dense gas” detection probability function (DPF), i.e., as a function of the local mass surface density, Σ, for various choices of thresholds of millimeter continuum emission to define “dense gas.” We then estimate the dense gas mass fraction, f dg, in the central region of the IRDC and, via extrapolation with the DPF and the known Σ probability distribution function, to the larger-scale surrounding regions, finding values of about 5% to 15% for the fiducial choice of threshold. We argue that this observed dense gas is a good tracer of the protostellar core population and, in this context, estimate a star formation efficiency per free-fall time in the central IRDC region of ɛ ff ∼ 10%, with approximately a factor of two systematic uncertainties.

Binarity and Accretion in AGB Stars: HST/STIS Observations of UV Flickering in Y Gem

NASA Astrophysics Data System (ADS)

Sahai, R.; Sánchez Contreras, C.; Mangan, A. S.; Sanz-Forcada, J.; Muthumariappan, C.; Claussen, M. J.

2018-06-01

Binarity is believed to dramatically affect the history and geometry of mass loss in AGB and post-AGB stars, but observational evidence of binarity is sorely lacking. As part of a project to search for hot binary companions to cool AGB stars using the GALEX archive, we discovered a late-M star, Y Gem, to be a source of strong and variable UV and X-ray emission. Here we report UV spectroscopic observations of Y Gem obtained with the Hubble Space Telescope that show strong flickering in the UV continuum on timescales of ≲20 s, characteristic of an active accretion disk. Several UV lines with P-Cygni-type profiles from species such as Si IV and C IV are also observed, with emission and absorption features that are red- and blueshifted by velocities of ∼500 {km} {{{s}}}-1 from the systemic velocity. Our model for these (and previous) observations is that material from the primary star is gravitationally captured by a companion, producing a hot accretion disk. The latter powers a fast outflow that produces blueshifted features due to the absorption of UV continuum emitted by the disk, whereas the redshifted emission features arise in heated infalling material from the primary. The outflow velocities support a previous inference by Sahai et al. that Y Gem’s companion is a low-mass main-sequence star. Blackbody fitting of the UV continuum implies an accretion luminosity of about 13 L ⊙, and thus a mass-accretion rate >5 × 10‑7 M ⊙ yr‑1 we infer that Roche-lobe overflow is the most likely binary accretion mode for Y Gem.