Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility

PubMed Central

Cerutti, David S.; Duke, Robert E.; Darden, Thomas A.; Lybrand, Terry P.

2009-01-01

We draw on an old technique for improving the accuracy of mesh-based field calculations to extend the popular Smooth Particle Mesh Ewald (SPME) algorithm as the Staggered Mesh Ewald (StME) algorithm. StME improves the accuracy of computed forces by up to 1.2 orders of magnitude and also reduces the drift in system momentum inherent in the SPME method by averaging the results of two separate reciprocal space calculations. StME can use charge mesh spacings roughly 1.5× larger than SPME to obtain comparable levels of accuracy; the one mesh in an SPME calculation can therefore be replaced with two separate meshes, each less than one third of the original size. Coarsening the charge mesh can be balanced with reductions in the direct space cutoff to optimize performance: the efficiency of StME rivals or exceeds that of SPME calculations with similarly optimized parameters. StME may also offer advantages for parallel molecular dynamics simulations because it permits the use of coarser meshes without requiring higher orders of charge interpolation and also because the two reciprocal space calculations can be run independently if that is most suitable for the machine architecture. We are planning other improvements to the standard SPME algorithm, and anticipate that StME will work synergistically will all of them to dramatically improve the efficiency and parallel scaling of molecular simulations. PMID:20174456

Ion-source modeling and improved performance of the CAMS high-intensity Cs-sputter ion source

NASA Astrophysics Data System (ADS)

Brown, T. A.; Roberts, M. L.; Southon, J. R.

2000-10-01

The interior of the high-intensity Cs-sputter source used in routine operations at the Center for Accelerator Mass Spectrometry (CAMS) has been computer modeled using the program NEDLab, with the aim of improving negative ion output. Space charge effects on ion trajectories within the source were modeled through a successive iteration process involving the calculation of ion trajectories through Poisson-equation-determined electric fields, followed by calculation of modified electric fields incorporating the charge distribution from the previously calculated ion trajectories. The program has several additional features that are useful in ion source modeling: (1) averaging of space charge distributions over successive iterations to suppress instabilities, (2) Child's Law modeling of space charge limited ion emission from surfaces, and (3) emission of particular ion groups with a thermal energy distribution and at randomized angles. The results of the modeling effort indicated that significant modification of the interior geometry of the source would double Cs + ion production from our spherical ionizer and produce a significant increase in negative ion output from the source. The results of the implementation of the new geometry were found to be consistent with the model results.

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

NASA Astrophysics Data System (ADS)

Strubbe, David A.

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

Analysis of the longitudinal space charge impedance of a round uniform beam inside parallel plates and rectangular chambers

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

Wang, L.; Li, Y.

2015-02-03

This paper analyzes the longitudinal space charge impedances of a round uniform beam inside a rectangular and parallel plate chambers using the image charge method. This analysis is valid for arbitrary wavelengths, and the calculations converge rapidly. The research shows that only a few of the image beams are needed to obtain a relative error less than 0.1%. The beam offset effect is also discussed in the analysis.

Composite space charge density functions for the calculation of gamma sensitivity of self-powered neutron detectors, using Warren's model

NASA Astrophysics Data System (ADS)

Mahant, A. K.; Rao, P. S.; Misra, S. C.

1994-07-01

In the calculational model developed by Warren and Shah for the computation of the gamma sensitivity ( Sγ) it has been observed that the computed Sγ value is quite sensitive to the space charge distribution function assumed for the insulator region and the energy of the gamma photons. The Sγ of SPNDs with Pt, Co and V emitters (manufactured by Thermocoax, France) has been measured at 60Co photon energy and a good correlation between the measured and computed values has been obtained using a composite space charge density function (CSCD), the details of which are presented in this paper. The arguments are extended for evaluating the Sγ values of several SPNDs for which Warren and Shah reported the measured values for a prompt fission gamma spectrum obtained in a swimming pool reactor. These results are also discussed.

Application of Gauss's law space-charge limited emission model in iterative particle tracking method

NASA Astrophysics Data System (ADS)

Altsybeyev, V. V.; Ponomarev, V. A.

2016-11-01

The particle tracking method with a so-called gun iteration for modeling the space charge is discussed in the following paper. We suggest to apply the emission model based on the Gauss's law for the calculation of the space charge limited current density distribution using considered method. Based on the presented emission model we have developed a numerical algorithm for this calculations. This approach allows us to perform accurate and low time consumpting numerical simulations for different vacuum sources with the curved emitting surfaces and also in the presence of additional physical effects such as bipolar flows and backscattered electrons. The results of the simulations of the cylindrical diode and diode with elliptical emitter with the use of axysimmetric coordinates are presented. The high efficiency and accuracy of the suggested approach are confirmed by the obtained results and comparisons with the analytical solutions.

Charge-conjugation symmetric complete impulse approximation for the pion electromagnetic form factor in the covariant spectator theory

DOE PAGES

Biernat, Elmar P.; Gross, Franz; Peña, M. T.; ...

2015-10-26

The pion form factor is calculated in the framework of the charge-conjugation invariant covariant spectator theory. This formalism is established in Minkowski space, and the calculation is set up in momentum space. In a previous calculation we included only the leading pole coming from the spectator quark (referred to as the relativistic impulse approximation). In this study we also include the contributions from the poles of the quark which interacts with the photon and average over all poles in both the upper and lower half-planes in order to preserve charge conjugation invariance (referred to as the C-symmetric complete impulse approximation).more » We find that for small pion mass these contributions are significant at all values of the four-momentum transfer Q 2 but, surprisingly, do not alter the shape obtained from the spectator poles alone.« less

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

PubMed

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

2017-04-27

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

Analytic treatment of charge cloud overlaps: an improvement of the tomographic atom probe efficiency

NASA Astrophysics Data System (ADS)

Bas, P.; Bostel, A.; Grancher, G.; Deconihout, B.; Blavette, D.

1996-03-01

Although reliable position and composition data are obtained with the Tomographic Atom Probe, the procedure of position calculation by charge centroiding fails when the detector receives two or more ions with close spaced positions and the same mass-to-charge ratio. As the charge clouds of the ions overlap, they form a unique charge pattern on the multianode detector. Only one atom is represented and its position is biased. In order to estimate real positions, we have developed a correction method. The spatial distribution of charges inside a cloud issued from one impact is modelled by a Gaussian law. The particular properties of the Gaussian enable the calculation of exact positions of the two impacts of the overlapped charge patterns and charges of corresponding clouds. The calculation may be generalized for more than two overlapped clouds. The method was tested on a plane-by-plane analysis of a fully ordered Cu 3Au alloy performed on a (100) pole.

Efficient mixing scheme for self-consistent all-electron charge density

NASA Astrophysics Data System (ADS)

Shishidou, Tatsuya; Weinert, Michael

2015-03-01

In standard ab initio density-functional theory calculations, the charge density ρ is gradually updated using the ``input'' and ``output'' densities of the current and previous iteration steps. To accelerate the convergence, Pulay mixing has been widely used with great success. It expresses an ``optimal'' input density ρopt and its ``residual'' Ropt by a linear combination of the densities of the iteration sequences. In large-scale metallic systems, however, the long range nature of Coulomb interaction often causes the ``charge sloshing'' phenomenon and significantly impacts the convergence. Two treatments, represented in reciprocal space, are known to suppress the sloshing: (i) the inverse Kerker metric for Pulay optimization and (ii) Kerker-type preconditioning in mixing Ropt. In all-electron methods, where the charge density does not have a converging Fourier representation, treatments equivalent or similar to (i) and (ii) have not been described so far. In this work, we show that, by going through the calculation of Hartree potential, one can accomplish the procedures (i) and (ii) without entering the reciprocal space. Test calculations are done with a FLAPW method.

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

Pang, Xiaoying; Rybarcyk, Larry

HPSim is a GPU-accelerated online multi-particle beam dynamics simulation tool for ion linacs. It was originally developed for use on the Los Alamos 800-MeV proton linac. It is a “z-code” that contains typical linac beam transport elements. The linac RF-gap transformation utilizes transit-time-factors to calculate the beam acceleration therein. The space-charge effects are computed using the 2D SCHEFF (Space CHarge EFFect) algorithm, which calculates the radial and longitudinal space charge forces for cylindrically symmetric beam distributions. Other space- charge routines to be incorporated include the 3D PICNIC and a 3D Poisson solver. HPSim can simulate beam dynamics in drift tubemore » linacs (DTLs) and coupled cavity linacs (CCLs). Elliptical superconducting cavity (SC) structures will also be incorporated into the code. The computational core of the code is written in C++ and accelerated using the NVIDIA CUDA technology. Users access the core code, which is wrapped in Python/C APIs, via Pythons scripts that enable ease-of-use and automation of the simulations. The overall linac description including the EPICS PV machine control parameters is kept in an SQLite database that also contains calibration and conversion factors required to transform the machine set points into model values used in the simulation.« less

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

None, None

Coulomb interaction between charged particles inside a bunch is one of the most importance collective effects in beam dynamics, becoming even more significant as the energy of the particle beam is lowered to accommodate analytical and low-Z material imaging purposes such as in the time resolved Ultrafast Electron Microscope (UEM) development currently underway at Michigan State University. In addition, space charge effects are the key limiting factor in the development of ultrafast atomic resolution electron imaging and diffraction technologies and are also correlated with an irreversible growth in rms beam emittance due to fluctuating components of the nonlinear electron dynamics.more » In the short pulse regime used in the UEM, space charge effects also lead to virtual cathode formation in which the negative charge of the electrons emitted at earlier times, combined with the attractive surface field, hinders further emission of particles and causes a degradation of the pulse properties. Space charge and virtual cathode effects and their remediation are core issues for the development of the next generation of high-brightness UEMs. Since the analytical models are only applicable for special cases, numerical simulations, in addition to experiments, are usually necessary to accurately understand the space charge effect. In this paper we will introduce a grid-free differential algebra based multiple level fast multipole algorithm, which calculates the 3D space charge field for n charged particles in arbitrary distribution with an efficiency of O(n), and the implementation of the algorithm to a simulation code for space charge dominated photoemission processes.« less

GPS Radiation Measurements: Instrument Modeling and Simulation (Project w14_gpsradiation)

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

Sullivan, John P.

The following topics are covered: electron response simulations and typical calculated response. Monte Carlo calculations of the response of future charged particle instruments (dosimeters) intended to measure the flux of charged particles in space were performed. The electron channels are called E1- E11 – each of which is intended to detect a different range of electron energies. These instruments are on current and future GPS satellites.

Determination of the space-charge field amplitude in polymeric photorefractive polymers.

PubMed

Hwang, Ui-Jung; Choi, Chil-Sung; Vuong, Nguyen Quoc; Kim, Nakjoong

2005-12-22

The space-charge field built in a polymeric photorefractive polymer was calculated by a simple method based on the oriented gas model. When anisotropic chromophores in a photorefractive polymer were exposed to an external field, they oriented preferentially to exhibit a birefringence. Then, under illumination of two coherent beams and an external field, they reoriented to form a photorefractive grating. During the formation of the grating, the chromophores were reoriented by the space-charge field as well as by the external applied field. The birefringence induced in the material by an external electric field was determined by measuring the transmittance of the sample which is placed between crossed polarizers, where birefringence depicts the orientation of the chromophores. By measuring the diffraction efficiency with a modified degenerate four-wave mixing setup, the index amplitude of the grating was determined. Finally, the space-charge field was determined by comparing the diffraction efficiency with the birefringence with respect to the applied electric field. In our study, the space-charge field was about 20% of the external applied field, which coincided with previous results obtained from our laboratory.

Study of electric field distorted by space charges under positive lightning impulse voltage

NASA Astrophysics Data System (ADS)

Wang, Zezhong; Geng, Yinan

2018-03-01

Actually, many insulation problems are related to electric fields. And measuring electric fields is an important research topic of high-voltage engineering. In particular, the electric field distortion caused by space charge is the basis of streamer theory, and thus quantitatively measuring the Poisson electric field caused by space charge is significant to researching the mechanism of air gap discharge. In this paper, we used our photoelectric integrated sensor to measure the electric field distribution in a 1-m rod-plane gap under positive lightning impulse voltage. To verify the reliability of this quantitative measurement, we compared the measured results with calculated results from a numerical simulation. The electric-field time domain waveforms on the axis of the 1-m rod-plane out of the space charge zone were measured with various electrodes. The Poisson electric fields generated by space charge were separated from the Laplace electric field generated by applied voltages, and the amplitudes and variations were measured for various applied voltages and at various locations. This work also supplies the feasible basis for directly measuring strong electric field under high voltage.

Asymptotic symmetries of Rindler space at the horizon and null infinity

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

Chung, Hyeyoun

2010-08-15

We investigate the asymptotic symmetries of Rindler space at null infinity and at the event horizon using both systematic and ad hoc methods. We find that the approaches that yield infinite-dimensional asymptotic symmetry algebras in the case of anti-de Sitter and flat spaces only give a finite-dimensional algebra for Rindler space at null infinity. We calculate the charges corresponding to these symmetries and confirm that they are finite, conserved, and integrable, and that the algebra of charges gives a representation of the asymptotic symmetry algebra. We also use relaxed boundary conditions to find infinite-dimensional asymptotic symmetry algebras for Rindler spacemore » at null infinity and at the event horizon. We compute the charges corresponding to these symmetries and confirm that they are finite and integrable. We also determine sufficient conditions for the charges to be conserved on-shell, and for the charge algebra to give a representation of the asymptotic symmetry algebra. In all cases, we find that the central extension of the charge algebra is trivial.« less

Application of the NASCAP Spacecraft Simulation Tool to Investigate Electrodynamic Tether Current Collection in LEO

NASA Technical Reports Server (NTRS)

Adams, Mitzi; HabashKrause, Linda

2012-01-01

Recent interest in using electrodynamic tethers (EDTs) for orbital maneuvering in Low Earth Orbit (LEO) has prompted the development of the Marshall ElectroDynamic Tether Orbit Propagator (MEDTOP) model. The model is comprised of several modules which address various aspects of EDT propulsion, including calculation of state vectors using a standard orbit propagator (e.g., J2), an atmospheric drag model, realistic ionospheric and magnetic field models, space weather effects, and tether librations. The natural electromotive force (EMF) attained during a radially-aligned conductive tether results in electrons flowing down the tether and accumulating on the lower-altitude spacecraft. The energy that drives this EMF is sourced from the orbital energy of the system; thus, EDTs are often proposed as de-orbiting systems. However, when the current is reversed using satellite charged particle sources, then propulsion is possible. One of the most difficult challenges of the modeling effort is to ascertain the equivalent circuit between the spacecraft and the ionospheric plasma. The present study investigates the use of the NASA Charging Analyzer Program (NASCAP) to calculate currents to and from the tethered satellites and the ionospheric plasma. NASCAP is a sophisticated set of computational tools to model the surface charging of three-dimensional (3D) spacecraft surfaces in a time-varying space environment. The model's surface is tessellated into a collection of facets, and NASCAP calculates currents and potentials for each one. Additionally, NASCAP provides for the construction of one or more nested grids to calculate space potential and time-varying electric fields. This provides for the capability to track individual particles orbits, to model charged particle wakes, and to incorporate external charged particle sources. With this study, we have developed a model of calculating currents incident onto an electrodynamic tethered satellite system, and first results are shown here.

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

Valerio-Lizarraga, Cristhian A., E-mail: cristhian.alfonso.valerio.lizarraga@cern.ch; Departamento de Investigación en Física, Universidad de Sonora, Hermosillo; Lallement, Jean-Baptiste

The space charge effect of low energy, unbunched ion beams can be compensated by the trapping of ions or electrons into the beam potential. This has been studied for the 45 keV negative hydrogen ion beam in the CERN Linac4 Low Energy Beam Transport using the package IBSimu [T. Kalvas et al., Rev. Sci. Instrum. 81, 02B703 (2010)], which allows the space charge calculation of the particle trajectories. The results of the beam simulations will be compared to emittance measurements of an H{sup −} beam at the CERN Linac4 3 MeV test stand, where the injection of hydrogen gas directlymore » into the beam transport region has been used to modify the space charge compensation degree.« less

Coordinate space translation technique for simulation of electronic process in the ion-atom collision.

PubMed

Wang, Feng; Hong, Xuhai; Wang, Jian; Kim, Kwang S

2011-04-21

Recently we developed a theoretical model of ion-atom collisions, which was made on the basis of a time-dependent density functional theory description of the electron dynamics and a classical treatment of the heavy particle motion. Taking advantage of the real-space grid method, we introduce a "coordinate space translation" technique to allow one to focus on a certain space of interest such as the region around the projectile or the target. Benchmark calculations are given for collisions between proton and oxygen over a wide range of impact energy. To extract the probability of charge transfer, the formulation of Lüdde and Dreizler [J. Phys. B 16, 3973 (1983)] has been generalized to ensemble-averaging application in the particular case of O((3)P). Charge transfer total cross sections are calculated, showing fairly good agreements between experimental data and present theoretical results.

Internal electric fields of electrolytic solutions induced by space-charge polarization

NASA Astrophysics Data System (ADS)

Sawada, Atsushi

2006-10-01

The dielectric dispersion of electrolytic solutions prepared using chlorobenzene as a solvent and tetrabutylammonium tetraphenylborate as a solute is analyzed in terms of space-charge polarization in order to derive the ionic constants, and the Stokes radius obtained is discussed in comparison with the values that have been measured by conductometry. A homogeneous internal electric field is assumed for simplicity in the analysis of the space-charge polarization. The justification of the approximation by the homogeneous field is discussed from two points of view: one is the accuracy of the Stokes radius value observed and the other is the effect of bound charges on electrodes in which they level the highly inhomogeneous field, which has been believed in the past. In order to investigate the actual electric field, numerical calculations based on the Poisson equation are carried out by considering the influence of the bound charges. The variation of the number of bound charges with time is clarified by determining the relaxation function of the dielectric constant attributed to the space-charge polarization. Finally, a technique based on a two-field approximation, where homogeneous and hyperbolic fields are independently applied in relevant frequency ranges, is introduced to analyze the space-charge polarization of the electrolytic solutions, and further improvement of the accuracy in the determination of the Stokes radius is achieved.

Self-consistent pseudopotential calculation of the bulk properties of Mo and W

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

Zunger, A.; Cohen, M.L.

The bulk properties of Mo and W are calculated using the recently developed momentum-space approach for calculating total energy via a nonlocal pseudopotential. This approach avoids any shape approximation to the variational charge density (e.g., muffin tins), is fully self-consistent, and replaces the multidimensional and multicenter integrals akin to real-space representations by simple and readily convergent reciprocal-space lattice sums. We use first-principles atomic pseudopotentials which have been previously demonstrated to yield band structures and charge densities for both semiconductors and transition metals in good agreement with experiment and all-electron calculations. Using a mixed-basis representation for the crystalline wave function, wemore » are able to accurately reproduce both the localized and itinerant features of the electronic states in these systems. These first-principles pseudopotentials, together with the self-consistent density-functional representation for both the exchange and the correlation screening, yields agreement with experiment of 0.2% in the lattice parameters, 2% and 11% for the binding energies of Mo and W, respectively, and 12% and 7% for the bulk moduli of Mo and W, respectively.« less

An FPGA computing demo core for space charge simulation

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

Wu, Jinyuan; Huang, Yifei; /Fermilab

2009-01-01

In accelerator physics, space charge simulation requires large amount of computing power. In a particle system, each calculation requires time/resource consuming operations such as multiplications, divisions, and square roots. Because of the flexibility of field programmable gate arrays (FPGAs), we implemented this task with efficient use of the available computing resources and completely eliminated non-calculating operations that are indispensable in regular micro-processors (e.g. instruction fetch, instruction decoding, etc.). We designed and tested a 16-bit demo core for computing Coulomb's force in an Altera Cyclone II FPGA device. To save resources, the inverse square-root cube operation in our design is computedmore » using a memory look-up table addressed with nine to ten most significant non-zero bits. At 200 MHz internal clock, our demo core reaches a throughput of 200 M pairs/s/core, faster than a typical 2 GHz micro-processor by about a factor of 10. Temperature and power consumption of FPGAs were also lower than those of micro-processors. Fast and convenient, FPGAs can serve as alternatives to time-consuming micro-processors for space charge simulation.« less

Space charge influence on the angle of conical spikes developing on a liquid-metal anode.

PubMed

Boltachev, G Sh; Zubarev, N M; Zubareva, O V

2008-05-01

The influence of the space charge of ions emitted from the surface of a conical spike on its shape has been studied. The problem of the calculation of the spatial distributions of the electric field, ion velocity field, and the space charge density near the cone tip has been reduced to the analysis of a system of ordinary differential equations. As a result of numerical solution of these equations, the criterion for the balance of the capillary and electrostatic forces on the conic surface of a liquid-metal anode has been determined. It has allowed us to relate the electrical current flowing through the system, the applied potential difference, and the cone angle. We have compared the results of our calculations with available experimental data concerning emission from the surface of pure liquid gallium, indium, tin, and some liquid alloys, such as Au+Si , Co+Ge , and Au+Ge . On the basis of the proposed model, explanations have been given for a number of specific features of the emissive behavior of different systems.

Proceedings of the Spacecraft Charging Technology Conference: Executive Summary

NASA Technical Reports Server (NTRS)

Pike, C. P.; Whipple, E. C., Jr.; Stevens, N. J.; Minges, M. L.; Lehn, W. L.; Bunn, M. H.

1977-01-01

Aerospace environments are reviewed in reference to spacecraft charging. Modelling, a theoretical scheme which can be used to describe the structure of the sheath around the spacecraft and to calculate the charging currents within, is discussed. Materials characterization is considered for experimental determination of the behavior of typical spacecraft materials when exposed to simulated geomagnetic substorm conditions. Materials development is also examined for controlling and minimizing spacecraft charging or at least for distributing the charge in an equipotential manner, using electrical conductive surfaces for materials exposed to space environment.

Calculation of total cross sections for charge exchange in molecular collisions

NASA Technical Reports Server (NTRS)

Ioup, J.

1979-01-01

Areas of investigation summarized include nitrogen ion-nitrogen molecule collisions; molecular collisions with surfaces; molecular identification from analysis of cracking patterns of selected gases; computer modelling of a quadrupole mass spectrometer; study of space charge in a quadrupole; transmission of the 127 deg cylindrical electrostatic analyzer; and mass spectrometer data deconvolution.

Efficient isoparametric integration over arbitrary space-filling Voronoi polyhedra for electronic structure calculations

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

Alam, Aftab; Khan, S. N.; Wilson, Brian G.

2011-07-06

A numerically efficient, accurate, and easily implemented integration scheme over convex Voronoi polyhedra (VP) is presented for use in ab initio electronic-structure calculations. We combine a weighted Voronoi tessellation with isoparametric integration via Gauss-Legendre quadratures to provide rapidly convergent VP integrals for a variety of integrands, including those with a Coulomb singularity. We showcase the capability of our approach by first applying it to an analytic charge-density model achieving machine-precision accuracy with expected convergence properties in milliseconds. For contrast, we compare our results to those using shape-functions and show our approach is greater than 10 5 times faster and 10more » 7 times more accurate. Furthermore, a weighted Voronoi tessellation also allows for a physics-based partitioning of space that guarantees convex, space-filling VP while reflecting accurate atomic size and site charges, as we show within KKR methods applied to Fe-Pd alloys.« less

HZETRN: Description of a free-space ion and nucleon transport and shielding computer program

NASA Technical Reports Server (NTRS)

Wilson, John W.; Badavi, Francis F.; Cucinotta, Francis A.; Shinn, Judy L.; Badhwar, Gautam D.; Silberberg, R.; Tsao, C. H.; Townsend, Lawrence W.; Tripathi, Ram K.

1995-01-01

The high-charge-and energy (HZE) transport computer program HZETRN is developed to address the problems of free-space radiation transport and shielding. The HZETRN program is intended specifically for the design engineer who is interested in obtaining fast and accurate dosimetric information for the design and construction of space modules and devices. The program is based on a one-dimensional space-marching formulation of the Boltzmann transport equation with a straight-ahead approximation. The effect of the long-range Coulomb force and electron interaction is treated as a continuous slowing-down process. Atomic (electronic) stopping power coefficients with energies above a few A MeV are calculated by using Bethe's theory including Bragg's rule, Ziegler's shell corrections, and effective charge. Nuclear absorption cross sections are obtained from fits to quantum calculations and total cross sections are obtained with a Ramsauer formalism. Nuclear fragmentation cross sections are calculated with a semiempirical abrasion-ablation fragmentation model. The relation of the final computer code to the Boltzmann equation is discussed in the context of simplifying assumptions. A detailed description of the flow of the computer code, input requirements, sample output, and compatibility requirements for non-VAX platforms are provided.

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

PubMed

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

2017-08-01

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

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

NASA Astrophysics Data System (ADS)

Humphries, Stanley; Ekdahl, Carl

2002-08-01

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

Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalisation in Metal-Organic Frameworks.

PubMed

Hua, Carol; Doheny, Patrick William; Ding, Bowen; Chan, Bun; Yu, Michelle; Kepert, Cameron J; D'Alessandro, Deanna M

2018-05-04

Understanding the nature of charge transfer mechanisms in 3-dimensional Metal-Organic Frameworks (MOFs) is an important goal owing to the possibility of harnessing this knowledge to design conductive frameworks. These materials have been implicated as the basis for the next generation of technological devices for applications in energy storage and conversion, including electrochromic devices, electrocatalysts, and battery materials. After nearly two decades of intense research into MOFs, the mechanisms of charge transfer remain relatively poorly understood, and new strategies to achieve charge mobility remain elusive and challenging to experimentally explore, validate and model. We now demonstrate that aromatic stacking interactions in Zn(II) frameworks containing cofacial thiazolo[5,4-d]thiazole units lead to a mixed-valence state upon electrochemical or chemical reduction. This through-space Intervalence Charge Transfer (IVCT) phenomenon represents a new mechanism for charge delocalisation in MOFs. Computational modelling of the optical data combined with application of Marcus-Hush theory to the IVCT bands for the mixed-valence framework has enabled quantification of the degree of delocalisation using both in situ and ex situ electro- and spectro-electrochemical methods. A distance dependence for the through-space electron transfer has also been identified on the basis of experimental studies and computational calculations. This work provides a new window into electron transfer phenomena in 3-dimensional coordination space, of relevance to electroactive MOFs where new mechanisms for charge transfer are highly sought after, and to understanding biological light harvesting systems where through-space mixed-valence interactions are operative.

High-order space charge effects using automatic differentiation

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

Reusch, Michael F.; Bruhwiler, David L.; Computer Accelerator Physics Conference Williamsburg, Virginia 1996

1997-02-01

The Northrop Grumman Topkark code has been upgraded to Fortran 90, making use of operator overloading, so the same code can be used to either track an array of particles or construct a Taylor map representation of the accelerator lattice. We review beam optics and beam dynamics simulations conducted with TOPKARK in the past and we present a new method for modeling space charge forces to high-order with automatic differentiation. This method generates an accurate, high-order, 6-D Taylor map of the phase space variable trajectories for a bunched, high-current beam. The spatial distribution is modeled as the product of amore » Taylor Series times a Gaussian. The variables in the argument of the Gaussian are normalized to the respective second moments of the distribution. This form allows for accurate representation of a wide range of realistic distributions, including any asymmetries, and allows for rapid calculation of the space charge fields with free space boundary conditions. An example problem is presented to illustrate our approach.« less

PARMELA_B: a new version of PARMELA with coherent synchrotron radiation effects and a finite difference space charge routine

NASA Astrophysics Data System (ADS)

Koltenbah, Benjamin E. C.; Parazzoli, Claudio G.; Greegor, Robert B.; Dowell, David H.

2002-07-01

Recent interest in advanced laser light sources has stimulated development of accelerator systems of intermediate beam energy, 100-200 MeV, and high charge, 1-10 nC, for high power FEL applications and high energy, 1-2 GeV, high charge, SASE-FEL applications. The current generation of beam transport codes which were developed for high-energy, low-charge beams with low self-fields are inadequate to address this energy and charge regime, and better computational tools are required to accurately calculate self-fields. To that end, we have developed a new version of PARMELA, named PARMELA_B and written in Fortran 95, which includes a coherent synchrotron radiation (CSR) routine and an improved, generalized space charge (SC) routine. An electron bunch is simulated by a collection of macro-particles, which traverses a series of beam line elements. At each time step through the calculation, the momentum of each particle is updated due to the presence of external and self-fields. The self-fields are due to CSR and SC. For the CSR calculations, the macro-particles are further combined into macro-particle-bins that follow the central trajectory of the bend. The energy change through the time step is calculated from expressions derived from the Liénard-Wiechart formulae, and from this energy change the particle's momentum is updated. For the SC calculations, we maintain the same rest-frame-electrostatic approach of the original PARMELA; however, we employ a finite difference Poisson equation solver instead of the symmetrical ring algorithm of the original code. In this way, we relax the symmetry assumptions in the original code. This method is based upon standard numerical procedures and conserves momentum to first order. The SC computational grid is adaptive and conforms to the size of the pulse as it evolves through the calculation. We provide descriptions of these two algorithms, validation comparisons with other CSR and SC methods, and a limited comparison with experimental results.

A Laboratory Study of the Charging/Discharging Mechanisms of a Dust Particle Exposed to an Electron Beam

NASA Technical Reports Server (NTRS)

Venturini, C. C.; Spann, J. F.; Comfort, R. H.

1999-01-01

The interaction of micron sized particles or "dust particles" with different space and planetary environments has become an important area of research. One particular area of interest is how dust particles interact with plasmas. Studies have shown that charged dust particles immersed in plasmas can alter plasma characteristics, while ions and electrons in plasmas can affect a particle's potential and thereby, its interaction with other particles. The basis for understanding these phenomena is the charging mechanisms of the dust particle, specifically, how the particle's charge and characteristics are affected when exposed to ions and electrons. At NASA Marshall Space Flight Center, a laboratory experiment has been developed to study the interaction of dust particles with electrons. Using a unique laboratory technique known as electrodynamic suspension, a single charged particle is suspended in a modified quadrupole trap. Once suspended, the particle is then exposed to an electron beam to study the charging/discharging mechanisms due to collisions of energetic electrons. The change in the particle's charge, approximations of the charging/discharging currents, and the charging/discharging yield are calculated.

A Numerical Scheme for the Solution of the Space Charge Problem on a Multiply Connected Region

NASA Astrophysics Data System (ADS)

Budd, C. J.; Wheeler, A. A.

1991-11-01

In this paper we extend the work of Budd and Wheeler ( Proc. R. Soc. London A, 417, 389, 1988) , who described a new numerical scheme for the solution of the space charge equation on a simple connected domain, to multiply connected regions. The space charge equation, ▿ · ( Δ overlineϕ ▽ overlineϕ) = 0 , is a third-order nonlinear partial differential equation for the electric potential overlineϕ which models the electric field in the vicinity of a coronating conductor. Budd and Wheeler described a new way of analysing this equation by constructing an orthogonal coordinate system ( overlineϕ, overlineψ) and recasting the equation in terms of x, y, and ▽ overlineϕ as functions of ( overlineϕ, overlineψ). This transformation is singular on multiply connected regions and in this paper we show how this may be overcome to provide an efficient numerical scheme for the solution of the space charge equation. This scheme also provides a new method for the solution of Laplaces equation and the calculation of orthogonal meshes on multiply connected regions.

Theory of space-charge polarization for determining ionic constants of electrolytic solutions

NASA Astrophysics Data System (ADS)

Sawada, Atsushi

2007-06-01

A theoretical expression of the complex dielectric constant attributed to space-charge polarization has been derived under an electric field calculated using Poisson's equation considering the effects of bound charges on ions. The frequency dependence of the complex dielectric constant of chlorobenzene solutions doped with tetrabutylammonium tetraphenylborate (TBATPB) has been analyzed using the theoretical expression, and the impact of the bound charges on the complex dielectric constant has been clarified quantitatively in comparison with a theory that does not consider the effect of the bound charges. The Stokes radius of TBA +(=TPB-) determined by the present theory shows a good agreement with that determined by conductometry in the past; hence, the present theory should be applicable to the direct determination of the mobility of ion species in an electrolytic solution without the need to measure ionic limiting equivalent conductance and transport number.

The attainment of large accelerating gradients using near field synchrotron radiation

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

Decker, G.

1989-01-01

Lienard-Wiechert potentials are used to find the electromagnetic field everywhere in free space resulting from a point charge moving on a helical trajectory. The total power emitted as synchrotron radiation from a particle on a circular path is calculated. The point charge results are generalized to the case of a line charge, and formulae are presented which can easily be evaluated numerically. A useful gradient of 80 MeV/m per kA of peak driving beam current over a distance of 1 cm is calculated using two 5 MeV driving beams moving on 1 cm radius helical orbits with bunch length 1more » mm. 11 refs., 5 figs.« less

Field calculations, single-particle tracking, and beam dynamics with space charge in the electron lens for the Fermilab Integrable Optics Test Accelerator

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

Noll, Daniel; Stancari, Giulio

2015-11-17

An electron lens is planned for the Fermilab Integrable Optics Test Accelerator as a nonlinear element for integrable dynamics, as an electron cooler, and as an electron trap to study space-charge compensation in rings. We present the main design principles and constraints for nonlinear integrable optics. A magnetic configuration of the solenoids and of the toroidal section is laid out. Singleparticle tracking is used to optimize the electron path. Electron beam dynamics at high intensity is calculated with a particle-in-cell code to estimate current limits, profile distortions, and the effects on the circulating beam. In the conclusions, we summarize themore » main findings and list directions for further work.« less

Efficiency optimization of a fast Poisson solver in beam dynamics simulation

NASA Astrophysics Data System (ADS)

Zheng, Dawei; Pöplau, Gisela; van Rienen, Ursula

2016-01-01

Calculating the solution of Poisson's equation relating to space charge force is still the major time consumption in beam dynamics simulations and calls for further improvement. In this paper, we summarize a classical fast Poisson solver in beam dynamics simulations: the integrated Green's function method. We introduce three optimization steps of the classical Poisson solver routine: using the reduced integrated Green's function instead of the integrated Green's function; using the discrete cosine transform instead of discrete Fourier transform for the Green's function; using a novel fast convolution routine instead of an explicitly zero-padded convolution. The new Poisson solver routine preserves the advantages of fast computation and high accuracy. This provides a fast routine for high performance calculation of the space charge effect in accelerators.

Three-dimensional relativistic field-electron interaction in a multicavity high-power klystron. 1: Basic theory

NASA Technical Reports Server (NTRS)

Kosmahl, H. G.

1982-01-01

A theoretical investigation of three dimensional relativistic klystron action is described. The relativistic axisymmetric equations of motion are derived from the time-dependent Lagrangian function for a charged particle in electromagnetic fields. An analytical expression of the fringing RF electric and magnetic fields within and in the vicinity of the interaction gap and the space-charge forces between axially and radially elastic deformable rings of charges are both included in the formulation. This makes an accurate computation of electron motion through the tunnel of the cavities and the drift tube spaces possible. Method of analysis is based on Lagrangian formulation. Bunching is computed using a disk model of electron stream in which the electron stream is divided into axisymmetric disks of equal charge and each disk is assumed to consist of a number of concentric rings of equal charges. The Individual representative groups of electrons are followed through the interaction gaps and drift tube spaces. Induced currents and voltages in interacting cavities are calculated by invoking the Shockley-Ramo theorem.

Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum (Alq3): origin of Poole-Frenkel-type behavior.

PubMed

Nagata, Yuki; Lennartz, Christian

2008-07-21

The atomistic simulation of charge transfer process for an amorphous Alq(3) system is reported. By employing electrostatic potential charges, we calculate site energies and find that the standard deviation of site energy distribution is about twice as large as predicted in previous research. The charge mobility is calculated via the Miller-Abrahams formalism and the master equation approach. We find that the wide site energy distribution governs Poole-Frenkel-type behavior of charge mobility against electric field, while the spatially correlated site energy is not a dominant mechanism of Poole-Frenkel behavior in the range from 2x10(5) to 1.4x10(6) V/cm. Also we reveal that randomly meshed connectivities are, in principle, required to account for the Poole-Frenkel mechanism. Charge carriers find a zigzag pathway at low electric field, while they find a straight pathway along electric field when a high electric field is applied. In the space-charge-limited current scheme, the charge-carrier density increases with electric field strength so that the nonlinear behavior of charge mobility is enhanced through the strong charge-carrier density dependence of charge mobility.

Topological charge quantization via path integration: An application of the Kustaanheimo-Stiefel transformation

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

Inomata, A.; Junker, G.; Wilson, R.

1993-08-01

The unified treatment of the Dirac monopole, the Schwinger monopole, and the Aharonov-Bahn problem by Barut and Wilson is revisited via a path integral approach. The Kustaanheimo-Stiefel transformation of space and time is utilized to calculate the path integral for a charged particle in the singular vector potential. In the process of dimensional reduction, a topological charge quantization rule is derived, which contains Dirac's quantization condition as a special case. 32 refs.

Secondary electron generation, emission and transport: Effects on spacecraft charging and NASCAP models

NASA Technical Reports Server (NTRS)

Katz, Ira; Mandell, Myron; Roche, James C.; Purvis, Carolyn

1987-01-01

Secondary electrons control a spacecraft's response to a plasma environment. To accurately simulate spacecraft charging, the NASA Charging Analyzer Program (NASCAP) has mathematical models of the generation, emission and transport of secondary electrons. The importance of each of the processes and the physical basis for each of the NASCAP models are discussed. Calculations are presented which show that the NASCAP formulations are in good agreement with both laboratory and space experiments.

Space charge deposition in tubular channel ferroelectrets: A combined fluorescence imaging/LIMM study with finite element analysis

NASA Astrophysics Data System (ADS)

Nepal, Neerajan; Altafim, Ruy Alberto Pisani; Mellinger, Axel

2017-06-01

Ferroelectrets, i.e., soft materials with electric charges deposited on the surfaces of internal voids, are well known for their potential in transducer applications and energy harvesting. Due to their regular geometry and optical transparency, tubular channel ferroelectrets (manufactured by laminating polymer films around a polytetrafluoroethylene template which is later removed) are well-suited for studying the process of charge deposition. Understanding how space charges are formed on the internal surfaces will lead to improvements in the charge density and in the piezoelectric performance of these films. In this work, the inception voltage for dielectric barrier discharges (and hence the onset of charge deposition) was measured using two independent techniques, fluorescence imaging and the laser intensity modulation method (LIMM). The results (around 1.4-1.7 kV, depending on the void height) are in agreement within ±50 V. The internal electric field distribution was calculated using finite element analysis (FEA). Combined with Paschen's law, these calculations explained the experimentally observed discharge patterns, starting from the channel edges in thick samples, but glowing more uniformly in films with void heights of 50 μm or less. A time-dependent FEA simulation of the LIMM measurement reproduced the observed thermoelastic resonances and their effect on the LIMM signal, and explained its seemingly erratic behavior. This approach has great potential for analyzing LIMM and thermal pulse data obtained in inhomogeneous materials.

DFT computational analysis of piracetam

NASA Astrophysics Data System (ADS)

Rajesh, P.; Gunasekaran, S.; Seshadri, S.; Gnanasambandan, T.

2014-11-01

Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals.

Underestimated role of the secondary electron emission in the space

NASA Astrophysics Data System (ADS)

Nemecek, Zdenek; Richterova, Ivana; Safrankova, Jana; Pavlu, Jiri; Vaverka, Jakub; Nouzak, Libor

2016-07-01

Secondary electron emission (SEE) is one of many processes that charges surfaces of bodies immersed into a plasma. Until present, a majority of considerations in theories and experiments is based on the sixty year old description of an interaction of planar metallic surfaces with electrons, thus the effects of a surface curvature, roughness, presence of clusters as well as an influence of the material conductance on different aspects of this interaction are neglected. Dust grains or their clusters can be frequently found in many space environments - interstellar clouds, atmospheres of planets, tails of comets or planetary rings are only typical examples. The grains are exposed to electrons of different energies and they can acquire positive or negative charge during this interaction. We review the progress in experimental investigations and computer simulations of the SEE from samples relevant to space that was achieved in course of the last decade. We present a systematic study of well-defined systems that starts from spherical grains of various diameters and materials, and it continues with clusters consisting of different numbers of small spherical grains that can be considered as examples of real irregularly shaped space grains. The charges acquired by investigated objects as well as their secondary emission yields are calculated using the SEE model. We show that (1) the charge and surface potential of clusters exposed to the electron beam are influenced by the number of grains and by their geometry within a particular cluster, (2) the model results are in an excellent agreement with the experiment, and (3) there is a large difference between charging of a cluster levitating in the free space and that attached to a planar surface. The calculation provides a reduction of the secondary electron emission yield of the surface covered by dust clusters by a factor up to 1.5 with respect to the yield of a smooth surface. (4) These results are applied on charging of the lunar surface and the dust grains levitating above it, and it is shown that the SEE is more important for isolated dust grains than for the lunar surface covered by them.

Modeling solvation effects in real-space and real-time within density functional approaches

NASA Astrophysics Data System (ADS)

Delgado, Alain; Corni, Stefano; Pittalis, Stefano; Rozzi, Carlo Andrea

2015-10-01

The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a dielectric environment, typically liquid solvents. In this contribution, we develop a methodology to account for solvation effects in real-space (and real-time) (TD)DFT calculations. The boundary elements method is used to calculate the solvent reaction potential in terms of the apparent charges that spread over the van der Waals solute surface. In a real-space representation, this potential may exhibit a Coulomb singularity at grid points that are close to the cavity surface. We propose a simple approach to regularize such singularity by using a set of spherical Gaussian functions to distribute the apparent charges. We have implemented the proposed method in the Octopus code and present results for the solvation free energies and solvatochromic shifts for a representative set of organic molecules in water.

Modeling solvation effects in real-space and real-time within density functional approaches

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

Delgado, Alain; Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, Calle 30 # 502, 11300 La Habana; Corni, Stefano

2015-10-14

The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a dielectric environment, typically liquid solvents. In this contribution, we develop a methodology to account for solvation effects in real-space (and real-time) (TD)DFT calculations. The boundary elements method is used to calculate the solvent reaction potential in terms of the apparent charges that spread over the van der Waals solute surface. In a real-space representation, this potential may exhibit a Coulomb singularity at grid points that aremore » close to the cavity surface. We propose a simple approach to regularize such singularity by using a set of spherical Gaussian functions to distribute the apparent charges. We have implemented the proposed method in the OCTOPUS code and present results for the solvation free energies and solvatochromic shifts for a representative set of organic molecules in water.« less

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

NASA Astrophysics Data System (ADS)

Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

2010-12-01

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.

Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors.

PubMed

Muralidharan, Ajay; Pratt, Lawrence R; Hoffman, Gary G; Chaudhari, Mangesh I; Rempe, Susan B

2018-06-22

Electrochemical double-layer capacitances of charged carbon nanotube (CNT) forests with tetraethyl ammonium tetrafluoro borate electrolyte in propylene carbonate are studied on the basis of molecular dynamics simulation. Direct molecular simulation of the filling of pore spaces of the forest is feasible even with realistic, small CNT spacings. The numerical solution of the Poisson equation based on the extracted average charge densities then yields a regular experimental dependence on the width of the pore spaces, in contrast to the anomalous pattern observed in experiments on other carbon materials and also in simulations on planar slot-like pores. The capacitances obtained have realistic magnitudes but are insensitive to electric potential differences between the electrodes in this model. This agrees with previous calculations on CNT forest supercapacitors, but not with experiments which have suggested electrochemical doping for these systems. Those phenomena remain for further theory/modeling work. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Distribution of electron density in charged Li@C60 complexes

NASA Astrophysics Data System (ADS)

Sadlej-Sosnowska, Nina; Mazurek, Aleksander P.

2013-08-01

The Letter is an expanded commentary to the paper 'Fullerene as an electron buffer: charge transfer in Li@C60', by Pavanello and co-authors [8]. We calculated the electron density distribution in the space inside and outside the fullerene cage in Li@C60 complexes differing in total charge, based on Gauss's law. It allowed us to determine the charges contained inside surfaces isomorphic with the fullerene cage and contracted or enlarged with respect to the latter. For every complex, a surface was found in the vicinity of the central Li atom such that the charge enclosed within it was equal to +1.

The attainment of large accelerating gradients using near field synchrotron radiation

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

Decker, G.

1989-10-15

Lienard-Wiechert potentials are used to find the electromagnetic field everywhere in free space resulting from a point charge moving on a helical trajectory. The total power emitted as synchrotron radiation from a particle on a circular path is calculated. The point charge results are generalized to the case of a line charge, and formulae are presented which can easily be evaluated numerically. A useful gradient of 80 MeV/m per kA of peak driving beam current over a distance of 1 cm is calculated using two 5 MeV driving beams moving on 1 cm radius helical orbits with bunch length 1more » mm. {copyright} 1989 American Institute of Physics« less

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

Oryu, S.; Nishinohara, S.; Sonoda, K.

The three-charged-particle Faddeev-type equations for a full potential system are presented in momentum space. The potential is composed of a short range two-body, nuclear potential and a three-body-force potential plus the long range Coulomb potential. A novel framework is proposed for this purpose which contains two innovations aimed at realizing a breakthrough for the notoriously troublesome long range behavior of charged particle systems and tedious Coulomb prescriptions in momentum space calculations. One involves introduction of a Coulomb boundary condition and the other is a new definition of the Coulomb amplitude using two-potential theory for VC = VR + V{phi} withmore » respect to a screened Coulomb potential VR and the remainder V{phi} = VC - VR. Some important equations, which are underlined in our approach, are mathematically proved. The formulation is not only rigorous but also useful for numerical calculations.« less

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

Altsybeyev, V.V., E-mail: v.altsybeev@spbu.ru; Ponomarev, V.A.

The particle tracking method with a so-called gun iteration for modeling the space charge is discussed in the following paper. We suggest to apply the emission model based on the Gauss's law for the calculation of the space charge limited current density distribution using considered method. Based on the presented emission model we have developed a numerical algorithm for this calculations. This approach allows us to perform accurate and low time consumpting numerical simulations for different vacuum sources with the curved emitting surfaces and also in the presence of additional physical effects such as bipolar flows and backscattered electrons. Themore » results of the simulations of the cylindrical diode and diode with elliptical emitter with the use of axysimmetric coordinates are presented. The high efficiency and accuracy of the suggested approach are confirmed by the obtained results and comparisons with the analytical solutions.« less

SHIELDS Final Technical Report

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

Jordanova, Vania Koleva

Predicting variations in the near-Earth space environment that can lead to spacecraft damage and failure, i.e. “space weather”, remains a big space physics challenge. A new capability was developed at Los Alamos National Laboratory (LANL) to understand, model, and predict Space Hazards Induced near Earth by Large Dynamic Storms, the SHIELDS framework. This framework simulates the dynamics of the Surface Charging Environment (SCE), the hot (keV) electrons representing the source and seed populations for the radiation belts, on both macro- and micro-scale. In addition to using physics-based models (like RAM-SCB, BATS-R-US, and iPIC3D), new data assimilation techniques employing data frommore » LANL instruments on the Van Allen Probes and geosynchronous satellites were developed. An order of magnitude improvement in the accuracy in the simulation of the spacecraft surface charging environment was thus obtained. SHIELDS also includes a post-processing tool designed to calculate the surface charging for specific spacecraft geometry using the Curvilinear Particle-In-Cell (CPIC) code and to evaluate anomalies' relation to SCE dynamics. Such diagnostics is critically important when performing forensic analyses of space-system failures.« less

High-order space charge effects using automatic differentiation

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

Reusch, M.F.; Bruhwiler, D.L.

1997-02-01

The Northrop Grumman Topkark code has been upgraded to Fortran 90, making use of operator overloading, so the same code can be used to either track an array of particles or construct a Taylor map representation of the accelerator lattice. We review beam optics and beam dynamics simulations conducted with TOPKARK in the past and we present a new method for modeling space charge forces to high-order with automatic differentiation. This method generates an accurate, high-order, 6-D Taylor map of the phase space variable trajectories for a bunched, high-current beam. The spatial distribution is modeled as the product of amore » Taylor Series times a Gaussian. The variables in the argument of the Gaussian are normalized to the respective second moments of the distribution. This form allows for accurate representation of a wide range of realistic distributions, including any asymmetries, and allows for rapid calculation of the space charge fields with free space boundary conditions. An example problem is presented to illustrate our approach. {copyright} {ital 1997 American Institute of Physics.}« less

Optimization of a charge-state analyzer for electron cyclotron resonance ion source beams.

PubMed

Saminathan, S; Beijers, J P M; Kremers, H R; Mironov, V; Mulder, J; Brandenburg, S

2012-07-01

A detailed experimental and simulation study of the extraction of a 24 keV He(+) beam from an ECR ion source and the subsequent beam transport through an analyzing magnet is presented. We find that such a slow ion beam is very sensitive to space-charge forces, but also that the neutralization of the beam's space charge by secondary electrons is virtually complete for beam currents up to at least 0.5 mA. The beam emittance directly behind the extraction system is 65 π mm mrad and is determined by the fact that the ion beam is extracted in the strong magnetic fringe field of the ion source. The relatively large emittance of the beam and its non-paraxiality lead, in combination with a relatively small magnet gap, to significant beam losses and a five-fold increase of the effective beam emittance during its transport through the analyzing magnet. The calculated beam profile and phase-space distributions in the image plane of the analyzing magnet agree well with measurements. The kinematic and magnet aberrations have been studied using the calculated second-order transfer map of the analyzing magnet, with which we can reproduce the phase-space distributions of the ion beam behind the analyzing magnet. Using the transfer map and trajectory calculations we have worked out an aberration compensation scheme based on the addition of compensating hexapole components to the main dipole field by modifying the shape of the poles. The simulations predict that by compensating the kinematic and geometric aberrations in this way and enlarging the pole gap the overall beam transport efficiency can be increased from 16% to 45%.

Capabilities of CdTe-Based Detectors With {mathrm {MoO}}_{x} Contacts for Detection of X- and gamma -Radiation

NASA Astrophysics Data System (ADS)

Maslyanchuk, O. L.; Solovan, M. M.; Brus, V. V.; Kulchynsky, V. V.; Maryanchuk, P. D.; Fodchuk, I. M.; Gnatyuk, V. A.; Aoki, T.; Potiriadis, C.; Kaissas, Y.

2017-05-01

The charge transport mechanism and spectrometric properties of the X-ray and γ-ray detectors, fabricated by the deposition of molybdenum oxide thin films onto semi-insulating p-CdTe crystals were studied. The current transport processes in the Mo-MoOx/p-CdTe/MoOx-Mo structure are well described in the scope of the carrier's generation in the space-charge region and the space-charge-limited current models. The lifetime of charge carriers, the energy of hole traps, and the density of discrete trapping centers were determined from the comparison of the experimental data and calculations. Spectrometric properties of Mo-MoOx/p-CdTe/MoOx-Mo structures were also investigated. It is shown that the investigated heterojunctions have demonstrated promising characteristics for practical application in X-ray and γ-ray detector fabrication.

Self-Energy in the Gott-Hiscock Space-Time

NASA Astrophysics Data System (ADS)

Khusnutdinov, Nail R.; Bezerra, Valdir B.

We calculate the self-energy for an electrically charged particle at rest in the background of Gott-Hiscock cosmic string space-time. The self-energy continuously falls down out-ward from string's with maximum at the origin of the string. The plots of the numerical of the self-energy and the height of barrier are shown.

Methods of treating complex space vehicle geometry for charged particle radiation transport

NASA Technical Reports Server (NTRS)

Hill, C. W.

1973-01-01

Current methods of treating complex geometry models for space radiation transport calculations are reviewed. The geometric techniques used in three computer codes are outlined. Evaluations of geometric capability and speed are provided for these codes. Although no code development work is included several suggestions for significantly improving complex geometry codes are offered.

Heavy fragment production cross sections from 1.05 GeV/nucleon 56Fe in C, Al, Cu, Pb, and CH2 targets

NASA Technical Reports Server (NTRS)

Zeitlin, C.; Heilbronn, L.; Miller, J.; Rademacher, S. E.; Borak, T.; Carter, T. R.; Frankel, K. A.; Schimmerling, W.; Stronach, C. E.; Chatterjee, A. (Principal Investigator)

1997-01-01

We have obtained charge-changing cross sections and partial cross sections for fragmentation of 1.05 GeV/nucleon Fe projectiles incident on H, C, Al, Cu, and Pb nuclei. The energy region covered by this experiment is critical for an understanding of galactic cosmic ray propagation and space radiation biophysics. Surviving primary beam particles and fragments with charges from 12 to 25 produced within a forward cone of half-angle 61 mrad were detected using a silicon detector telescope to identify their charge and the cross sections were calculated after correction of the measured yields for finite target thickness effects. The cross sections are compared to model calculations and to previous measurements. Cross sections for the production of fragments with even-numbered nuclear charges are seen to be enhanced in almost all cases.

Anharmonic vibrational spectroscopy, NBO charges and global chemical reactivity studies on the charge transfer PDCA-.AHMP+ single crystal using DFT calculations

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Afroz, Ziya; Bhat, Sheeraz Ahmad; Alam, Mohamad Jane; Ahmad, Shabbir; Ahmad, Afaq

2018-04-01

The charge transfer (CT) complex of the 2-amino-4-hydroxy-6-methylpyrimidine and 2,3 pyrazinedicarboxylic acid (PDCA-.AHMP+) was synthesized and its single crystal was grown by solution method. The structure of the crystalline complex has been investigated by single crystal X-ray diffraction (SCXRD). The vibrational features of the complex have been studied with the help of FTIR spectra and DFT computation. The anharmonic corrections in vibrational frequencies are made using the GVPT2 method at B3LYP/6-311++G(d,p) level of theory. The frontier molecular orbitals and global chemical reactivity have been calculated to understand the pharmacological aspect of the synthesized crystal. Furthermore, Hirshfeld electrostatic potential (ESP) surface, void space in the crystal structure and natural as well as Mulliken atomic charges are studied.

Space charge distributions in insulating polymers: A new non-contacting way of measurement.

PubMed

Marty-Dessus, D; Ziani, A C; Petre, A; Berquez, L

2015-04-01

A new technique for the determination of space charge profiles in insulating polymers is proposed. Based on the evolution of an existing thermal wave technique called Focused Laser Intensity Modulation Method ((F)LIMM), it allows non-contact measurements on thin films exhibiting an internal charge to be studied. An electrostatic model taking into account the new sample-cell geometry proposed was first developed. It has been shown, in particular, that it was theoretically possible to calculate the internal charge from experimental measurements while allowing an evaluation of the air layer appearing between the sample and the electrode when non-contact measurements are performed. These predictions were confirmed by an experimental implementation for two thin polymer samples (25 μm-polyvinylidenefluoride and 50 μm-polytetrafluoroethylene (PTFE)) used as tests. In these cases, minimum air-layer thickness was determined with an accuracy of 3% and 20%, respectively, depending on the signal-to-noise ratio during the experimental procedure. In order to illustrate the reachable possibilities of this technique, 2D and 3D cartographies of a negative space charge implanted by electron beam within the PTFE test sample were depicted: like in conventional (F)LIMM, a multidimensional representation of a selectively implanted charge remains possible at a few microns depth, but using a non-contacting way of measurement.

Solar cell radiation handbook

NASA Technical Reports Server (NTRS)

Tada, H. Y.; Carter, J. R., Jr.; Anspaugh, B. E.; Downing, R. G.

1982-01-01

The handbook to predict the degradation of solar cell electrical performance in any given space radiation environment is presented. Solar cell theory, cell manufacturing and how they are modeled mathematically are described. The interaction of energetic charged particles radiation with solar cells is discussed and the concept of 1 MeV equivalent electron fluence is introduced. The space radiation environment is described and methods of calculating equivalent fluences for the space environment are developed. A computer program was written to perform the equivalent fluence calculations and a FORTRAN listing of the program is included. Data detailing the degradation of solar cell electrical parameters as a function of 1 MeV electron fluence are presented.

DFT computational analysis of piracetam.

PubMed

Rajesh, P; Gunasekaran, S; Seshadri, S; Gnanasambandan, T

2014-11-11

Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals. Copyright © 2014 Elsevier B.V. All rights reserved.

Differential photoelectric charging of nonconducting surfaces in space. [on sunlit strip

NASA Technical Reports Server (NTRS)

Pelizzari, M. A.; Criswell, D. R.

1978-01-01

The photoelectric charging caused by an infinitely long strip of sunlight across a nonconducting plane is studied by use of a model which contains an electrical cutoff radius, and the results of numerical calculations are presented. The model simulates charging of a sunlit area with dimensions equal to the strip's width, exposed to a plasma with a comparatively large Debye length. Uniform potential is quickly established on a uniformly sunlit strip as a result of charge redistribution by low-energy photoelectrons. The results are in accord with a theoretical surface conductivity derived for photoelectron sheaths above highly charged sunlit areas. The surface potential, which drops sharply across the sunlight-shadow boundary, is discussed.

Space charge effects on the current-voltage characteristics of gated field emitter arrays

NASA Astrophysics Data System (ADS)

Jensen, K. L.; Kodis, M. A.; Murphy, R. A.; Zaidman, E. G.

1997-07-01

Microfabricated field emitter arrays (FEAs) can provide the very high electron current densities required for rf amplifier applications, typically on the order of 100 A/cm2. Determining the dependence of emission current on gate voltage is important for the prediction of emitter performance for device applications. Field emitters use high applied fields to extract current, and therefore, unlike thermionic emitters, the current densities can exceed 103A/cm2 when averaged over an array. At such high current densities, space charge effects (i.e., the influence of charge between cathode and collector on emission) affect the emission process or initiate conditions which can lead to failure mechanisms for field emitters. A simple model of a field emitter will be used to calculate the one-dimensional space charge effects on the emission characteristics by examining two components: charge between the gate and anode, which leads to Child's law, and charge within the FEA unit cell, which gives rise to a field suppression effect which can exist for a single field emitter. The predictions of the analytical model are compared with recent experimental measurements designed to assess space charge effects and predict the onset of gate current. It is shown that negative convexity on a Fowler-Nordheim plot of Ianode(Vgate) data can be explained in terms of field depression at the emitter tip in addition to reflection of electrons by a virtual cathode created when the anode field is insufficient to extract all of the current; in particular, the effects present within the unit cell constitute a newly described effect.

Charges on Strange Quark Nuggets in Space

NASA Technical Reports Server (NTRS)

Teplitz, V.; Bhatia, A.; Abers, E.; Dicus, D.; Repko, W.; Rosenbaum, D.

2008-01-01

This viewgraph presentation reviews the work done in calculations to find ZN such that the rate of ambient photons ionize the strange quark nuggets (SQNs) Electrons are equal to the rate of ambient e's to replace them.

Properties of Minor Ions In the Solar Wind and Implications for the Background Solar Wind Plasma

NASA Technical Reports Server (NTRS)

Esser, Ruth; Wagner, William (Technical Monitor)

2002-01-01

Ion charge states measured in situ in interplanetary space carry information on the properties of the solar wind plasma in the inner corona. The goal of the proposal is to determine coronal plasma conditions that produce the in situ observed charge states. This study is carried out using solar wind models, coronal observations, ion fraction calculations and in situ observations.

Molecular dynamics simulations of field emission from a prolate spheroidal tip

NASA Astrophysics Data System (ADS)

Torfason, Kristinn; Valfells, Agust; Manolescu, Andrei

2016-12-01

High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission from a prolate spheroidal tip. The space charge limited current is several times lower than the current calculated with the Fowler-Nordheim formula. The image-charge is taken into account with a spherical approximation, which is good around the top of the tip, i.e., region where the current is generated.

Characterization of heterocyclic rings through quantum chemical topology.

PubMed

Griffiths, Mark Z; Popelier, Paul L A

2013-07-22

Five-membered rings are found in a myriad of molecules important in a wide range of areas such as catalysis, nutrition, and drug and agrochemical design. Systematic insight into their largely unexplored chemical space benefits from first principle calculations presented here. This study comprehensively investigates a grand total of 764 different rings, all geometry optimized at the B3LYP/6-311+G(2d,p) level, from the perspective of Quantum Chemical Topology (QCT). For the first time, a 3D space of local topological properties was introduced, in order to characterize rings compactly. This space is called RCP space, after the so-called ring critical point. This space is analogous to BCP space, named after the bond critical point, which compactly and successfully characterizes a chemical bond. The relative positions of the rings in RCP space are determined by the nature of the ring scaffold, such as the heteroatoms within the ring or the number of π-bonds. The summed atomic QCT charges of the five ring atoms revealed five features (number and type of heteroatom, number of π-bonds, substituent and substitution site) that dictate a ring's net charge. Each feature independently contributes toward a ring's net charge. Each substituent has its own distinct and systematic effect on the ring's net charge, irrespective of the ring scaffold. Therefore, this work proves the possibility of designing a ring with specific properties by fine-tuning it through manipulation of these five features.

Lattice QCD calculations of nucleon transverse momentum-dependent parton distributions using clover and domain wall fermions

DOE PAGES

Yoon, Boram; Bhattacharya, Tanmoy; Gupta, Rajan; ...

2015-01-01

Here, we present a lattice QCD calculation of transverse momentum dependent parton distribution functions (TMDs) of protons using staple-shaped Wilson lines. For time-reversal odd observables, we calculate the generalized Sivers and Boer-Mulders transverse momentum shifts in SIDIS and DY cases, and for T-even observables we calculate the transversity related to the tensor charge and the generalized worm-gear shift. The calculation is done on two different n f = 2+1 ensembles: domain-wall fermion (DWF) with lattice spacing 0:084fm and pion mass of 297 MeV, and clover fermion with lattice spacing 0:114 fm and pion mass of 317 MeV. The results frommore » those two different discretizations are consistent with each other.« less

Thermodynamics of charged Lovelock: AdS black holes

NASA Astrophysics Data System (ADS)

Prasobh, C. B.; Suresh, Jishnu; Kuriakose, V. C.

2016-04-01

We investigate the thermodynamic behavior of maximally symmetric charged, asymptotically AdS black hole solutions of Lovelock gravity. We explore the thermodynamic stability of such solutions by the ordinary method of calculating the specific heat of the black holes and investigating its divergences which signal second-order phase transitions between black hole states. We then utilize the methods of thermodynamic geometry of black hole spacetimes in order to explain the origin of these points of divergence. We calculate the curvature scalar corresponding to a Legendre-invariant thermodynamic metric of these spacetimes and find that the divergences in the black hole specific heat correspond to singularities in the thermodynamic phase space. We also calculate the area spectrum for large black holes in the model by applying the Bohr-Sommerfeld quantization to the adiabatic invariant calculated for the spacetime.

Stochastic charging of dust grains in planetary rings: Diffusion rates and their effects on Lorentz resonances

NASA Technical Reports Server (NTRS)

Schaffer, L.; Burns, J. A.

1995-01-01

Dust grains in planetary rings acquire stochastically fluctuating electric charges as they orbit through any corotating magnetospheric plasma. Here we investigate the nature of this stochastic charging and calculate its effect on the Lorentz resonance (LR). First we model grain charging as a Markov process, where the transition probabilities are identified as the ensemble-averaged charging fluxes due to plasma pickup and photoemission. We determine the distribution function P(t;N), giving the probability that a grain has N excess charges at time t. The autocorrelation function tau(sub q) for the strochastic charge process can be approximated by a Fokker-Planck treatment of the evolution equations for P(t; N). We calculate the mean square response to the stochastic fluctuations in the Lorentz force. We find that transport in phase space is very small compared to the resonant increase in amplitudes due to the mean charge, over the timescale that the oscillator is resonantly pumped up. Therefore the stochastic charge variations cannot break the resonant interaction; locally, the Lorentz resonance is a robust mechanism for the shaping of etheral dust ring systems. Slightly stronger bounds on plasma parameters are required when we consider the longer transit times between Lorentz resonances.

Action growth of charged black holes with a single horizon

NASA Astrophysics Data System (ADS)

Cai, Rong-Gen; Sasaki, Misao; Wang, Shao-Jiang

2017-06-01

According to the conjecture "complexity equals action," the complexity of a holographic state is equal to the action of a Wheeler-DeWitt (WDW) patch of black holes in anti-de Sitter space. In this paper we calculate the action growth of charged black holes with a single horizon, paying attention to the contribution from a spacelike singularity inside the horizon. We consider two kinds of such charged black holes: one is a charged dilaton black hole, and the other is a Born-Infeld black hole with β2Q2<1 /4 . In both cases, although an electric charge appears in the black hole solutions, the inner horizon is absent; instead a spacelike singularity appears inside the horizon. We find that the action growth of the WDW patch of the charged black hole is finite and satisfies the Lloyd bound. As a check, we also calculate the action growth of a charged black hole with a phantom Maxwell field. In this case, although the contributions from the bulk integral and the spacelike singularity are individually divergent, these two divergences just cancel each other and a finite action growth is obtained. But in this case, the Lloyd bound is violated as expected.

THEORETICAL METHODS FOR COMPUTING ELECTRICAL CONDITIONS IN WIRE-PLATE ELECTROSTATIC PRECIPITATORS

EPA Science Inventory

The paper describes a new semi-empirical, approximate theory for predicting electrical conditions. In the approximate theory, analytical expressions are derived for calculating voltage-current characteristics and electric potential, electric field, and space charge density distri...

Computer Modeling of High-Intensity Cs-Sputter Ion Sources

NASA Astrophysics Data System (ADS)

Brown, T. A.; Roberts, M. L.; Southon, J. R.

The grid-point mesh program NEDLab has been used to computer model the interior of the high-intensity Cs-sputter source used in routine operations at the Center for Accelerator Mass Spectrometry (CAMS), with the goal of improving negative ion output. NEDLab has several features that are important to realistic modeling of such sources. First, space-charge effects are incorporated in the calculations through an automated ion-trajectories/Poissonelectric-fields successive-iteration process. Second, space charge distributions can be averaged over successive iterations to suppress model instabilities. Third, space charge constraints on ion emission from surfaces can be incorporate under Child's Law based algorithms. Fourth, the energy of ions emitted from a surface can be randomly chosen from within a thermal energy distribution. And finally, ions can be emitted from a surface at randomized angles The results of our modeling effort indicate that significant modification of the interior geometry of the source will double Cs+ ion production from our spherical ionizer and produce a significant increase in negative ion output from the source.

Numerical modeling of field-assisted ion-exchanged channel waveguides by the explicit consideration of space-charge buildup.

PubMed

Mrozek, Piotr

2011-08-01

A numerical model explicitly considering the space-charge density evolved both under the mask and in the region of optical structure formation was used to predict the profiles of Ag concentration during field-assisted Ag(+)-Na(+) ion exchange channel waveguide fabrication. The influence of the unequal values of diffusion constants and mobilities of incoming and outgoing ions, the value of a correlation factor (Haven ratio), and particularly space-charge density induced during the ion exchange, on the resulting profiles of Ag concentration was analyzed and discussed. It was shown that the incorporation into the numerical model of a small quantity of highly mobile ions other than exclusively Ag(+) and Na(+) may considerably affect the range and shape of calculated Ag profiles in the multicomponent glass. The Poisson equation was used to predict the electric field spread evolution in the glass substrate. The results of the numerical analysis were verified by the experimental data of Ag concentration in a channel waveguide fabricated using a field-assisted process.

Space charge distributions in insulating polymers: A new non-contacting way of measurement

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

Marty-Dessus, D., E-mail: marty@laplace.univ-tlse.fr; Ziani, A. C.; Berquez, L.

2015-04-15

A new technique for the determination of space charge profiles in insulating polymers is proposed. Based on the evolution of an existing thermal wave technique called Focused Laser Intensity Modulation Method ((F)LIMM), it allows non-contact measurements on thin films exhibiting an internal charge to be studied. An electrostatic model taking into account the new sample-cell geometry proposed was first developed. It has been shown, in particular, that it was theoretically possible to calculate the internal charge from experimental measurements while allowing an evaluation of the air layer appearing between the sample and the electrode when non-contact measurements are performed. Thesemore » predictions were confirmed by an experimental implementation for two thin polymer samples (25 μm-polyvinylidenefluoride and 50 μm-polytetrafluoroethylene (PTFE)) used as tests. In these cases, minimum air-layer thickness was determined with an accuracy of 3% and 20%, respectively, depending on the signal-to-noise ratio during the experimental procedure. In order to illustrate the reachable possibilities of this technique, 2D and 3D cartographies of a negative space charge implanted by electron beam within the PTFE test sample were depicted: like in conventional (F)LIMM, a multidimensional representation of a selectively implanted charge remains possible at a few microns depth, but using a non-contacting way of measurement.« less

Numerical investigation of a laser gun injector at CEBAF

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

Byung Yunn; Charles Sinclair; David Neuffer

1993-08-23

A laser gun injector is being developed based on the superconducting rf technologies established at CEBAF. This injector will serve as a high charge cw source for a high power free electron laser. It consists of a dc laser gun, a buncher, a cryounit and a chicane. Its space-charge-dominated performance has been thoroughly investigated using the time-consuming but more appropriate point-by-point space charge calculation method in PARMELA. The notion of ``conditioning for final bunching'' will be introduced. This concept has been built into the code and has greatly facilitated the optimization of the whole system to achieve the highest possiblemore » peak current while maintaining low emittance and low energy spread. Extensive parameter variation studies have shown that the design will perform better than the specifications.« less

NASA charging analyzer program: A computer tool that can evaluate electrostatic contamination

NASA Technical Reports Server (NTRS)

Stevens, N. J.; Roche, J. C.; Mandell, M. J.

1978-01-01

A computer code, the NASA Charging Analyzer Program (NASCAP), was developed to study the surface charging of bodies subjected to geomagnetic substorm conditions. This program will treat the material properties of a surface in a self-consistent manner and calculate the electric fields in space due to the surface charge. Trajectories of charged particles in this electric field can be computed to determine if these particles enhance surface contamination. A preliminary model of the Spacecraft Charging At The High Altitudes (SCATHA) satellite was developed in the NASCAP code and subjected to a geomagnetic substorm environment to investigate the possibility of electrostatic contamination. The results indicate that differential voltages will exist between the spacecraft ground surfaces and the insulator surfaces. The electric fields from this differential charging can enhance the contamination of spacecraft surfaces.

Causal electric charge diffusion and balance functions in relativistic heavy-ion collisions

NASA Astrophysics Data System (ADS)

Kapusta, Joseph I.; Plumberg, Christopher

2018-01-01

We study the propagation and diffusion of electric charge fluctuations in high-energy heavy-ion collisions using the Cattaneo form for the dissipative part of the electric current. As opposed to the ordinary diffusion equation this form limits the speed at which charge can propagate. Including the noise term in the current, which arises uniquely from the fluctuation-dissipation theorem, we calculate the balance functions for charged hadrons in a simple 1+1-dimensional Bjorken hydrodynamical model. Limiting the speed of propagation of charge fluctuations increases the height and reduces the width of these balance functions when plotted versus rapidity. We also estimate the numerical value of the associated diffusion time constant from anti-de Sitter-space/conformal-field theory.

Generalized Skyrme model with the loosely bound potential

NASA Astrophysics Data System (ADS)

Gudnason, Sven Bjarke; Zhang, Baiyang; Ma, Nana

2016-12-01

We study a generalization of the loosely bound Skyrme model which consists of the Skyrme model with a sixth-order derivative term—motivated by its fluidlike properties—and the second-order loosely bound potential—motivated by lowering the classical binding energies of higher-charged Skyrmions. We use the rational map approximation for the Skyrmion of topological charge B =4 , calculate the binding energy of the latter, and estimate the systematic error in using this approximation. In the parameter space that we can explore within the rational map approximation, we find classical binding energies as low as 1.8%, and once taking into account the contribution from spin-isospin quantization, we obtain binding energies as low as 5.3%. We also calculate the contribution from the sixth-order derivative term to the electric charge density and axial coupling.

Boundary conditions on the plasma emitter surface in the presence of a particle counter flow: I. Ion emitter

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

Astrelin, V. T., E-mail: V.T.Astrelin@inp.nsk.su; Kotelnikov, I. A.

Emission of positively charged ions from a plasma emitter irradiated by a counterpropagating electron beam is studied theoretically. A bipolar diode with a plasma emitter in which the ion temperature is lower than the electron temperature and the counter electron flow is extracted from the ion collector is calculated in the one-dimensional model. An analog of Bohm’s criterion for ion emission in the presence of a counterpropagating electron beam is derived. The limiting density of the counterpropagating beam in a bipolar diode operating in the space-charge-limited-emission regime is calculated. The full set of boundary conditions on the plasma emitter surfacemore » that are required for operation of the high-current optics module in numerical codes used to simulate charged particle sources is formulated.« less

Effects of hydration on steric and electric charge-induced interstitial volume exclusion--a model.

PubMed

Øien, Alf H; Justad, Sigrid R; Tenstad, Olav; Wiig, Helge

2013-09-03

The presence of collagen and charged macromolecules like glycosaminoglycans (GAGs) in the interstitial space limits the space available for plasma proteins and other macromolecules. This phenomenon, known as interstitial exclusion, is of importance for interstitial fluid volume regulation. Physical/mathematical models are presented for calculating the exclusion of electrically charged and neutral macromolecules that equilibrate in the interstitium under various degrees of hydration. Here, a central hypothesis is that the swelling of highly electrically charged GAGs with increased hydration shields parts of the neutral collagen of the interstitial matrix from interacting with electrically charged macromolecules, such that exclusion of charged macromolecules exhibits change due to steric and charge effects. GAGs are also thought to allow relatively small neutral, but also charged macromolecules neutralized by a very high ionic strength, diffuse into the interior of GAGs, whereas larger macromolecules may not. Thus, in the model, relatively small electrically charged macromolecules, such as human serum albumin, and larger neutral macromolecules such as IgG, will have quite similar total volume exclusion properties in the interstitium. Our results are in agreement with ex vivo and in vivo experiments, and suggest that the charge of GAGs or macromolecular drugs may be targeted to increase the tissue uptake of macromolecular therapeutic agents. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Light intensity dependence of open-circuit voltage and short-circuit current of polymer/fullerene solar cells

NASA Astrophysics Data System (ADS)

Koster, L. Jan A.; Mihailetchi, Valentin D.; Ramaker, Robert; Xie, Hangxing; Blom, Paul W. M.

2006-04-01

The open-circuit voltage (Voc) of polymer/fullerene bulk heterojunction solar cells is investigated as a function of light intensity for different temperatures. The observed photogenerated current and V oc are at variance with classical p-n junctionbased models. The influence of light intensity and recombination strength on V oc is consistently explained by a model based on the notion that the quasi-Fermi levels are constant throughout the device, including both drift and diffusion of charge carriers. The light intensity dependence of the short-circuit current density (J sc) is also addressed. A typical feature of polymer/fullerene based solar cells is that Jsc does not scale exactly linearly with light intensity (I). Instead, a power law relationship is found given by Jsc~ Iα, where α ranges from 0.9 to 1. In a number of reports this deviation from unity is attributed to the occurrence of bimolecular recombination. We demonstrate that the dependence of the photocurrent in bulk heterojunction solar cells is governed by the build-up of space charge in the device. The occurrence of space-charge stems from the difference in charge carrier mobility of electrons and holes. In blends of poly(3-hexylthiophene) and 6,6- phenyl C61-butyric acid methyl ester this mobility difference can be tuned in between one and three orders of magnitude, depending on the annealing conditions. This allows us to experimentally verify the relation between space charge build-up and intensity dependence of Jsc. Model calculations confirm that bimolecular recombination leads only to a typical loss of 1% of all free charge carriers at Jsc for these devices. Therefore, bimolecular recombination plays only a minor role as compared to the effect of space charge in the intensity dependence of J sc.

Solar cell radiation handbook

NASA Technical Reports Server (NTRS)

Tada, H. Y.; Carter, J. R., Jr.

1977-01-01

Solar cell theory cells are manufactured, and how they are modeled mathematically is reviewed. The interaction of energetic charged particle radiation with solar cells is discussed in detail and the concept of 1 MeV equivalent electron fluence is introduced. The space radiation environment is described and methods of calculating equivalent fluences for the space environment are developed. A computer program was written to perform the equivalent fluence calculations and a FORTRAN listing of the program is included. Finally, an extensive body of data detailing the degradation of solar cell electrical parameters as a function of 1 MeV electron fluence is presented.

Charged Particle Environment Definition for NGST: Model Development

NASA Technical Reports Server (NTRS)

Blackwell, William C.; Minow, Joseph I.; Evans, Steven W.; Hardage, Donna M.; Suggs, Robert M.

2000-01-01

NGST will operate in a halo orbit about the L2 point, 1.5 million km from the Earth, where the spacecraft will periodically travel through the magnetotail region. There are a number of tools available to calculate the high energy, ionizing radiation particle environment from galactic cosmic rays and from solar disturbances. However, space environment tools are not generally available to provide assessments of charged particle environment and its variations in the solar wind, magnetosheath, and magnetotail at L2 distances. An engineering-level phenomenology code (LRAD) was therefore developed to facilitate the definition of charged particle environments in the vicinity of the L2 point in support of the NGST program. LRAD contains models tied to satellite measurement data of the solar wind and magnetotail regions. The model provides particle flux and fluence calculations necessary to predict spacecraft charging conditions and the degradation of materials used in the construction of NGST. This paper describes the LRAD environment models for the deep magnetotail (XGSE < -100 Re) and solar wind, and presents predictions of the charged particle environment for NGST.

Molecules Without Atoms

NASA Astrophysics Data System (ADS)

Ruth, Anthony; Collins, Laura; Gomes, Kenjiro; Janko, Boldizsar

We present a real-space representation of molecules which results in the normal bonding rules and electronic structure of chemistry without atom-centered coulomb potentials. Using a simple mapping, we can generate atomless molecules from the structure of real molecules. Additionally, molecules without atoms show similar covalent bonding energies and transfer of charge in ionic bonds as real molecules. The atomless molecules contain only the valence and conduction electronic structure of the real molecule. Using the framework of the Atoms in Molecules (AIM) theory of Bader, we prove that the topological features of the valence charge distribution of molecules without atoms are identical to that of real molecules. In particular, the charge basins of atomless molecules show identical location and quantities of representative charge. We compare the accuracy, computational cost, and intuition gained from electronic structure calculations of molecules without atoms with the use of pseudopotentials to represent atomic cores in density functional theory. A. R. acknowledges support from a NASA Space Technology Research Fellowship.

Calculation of Dose, Dose Equivalent, and Relative Biological Effectiveness for High Charge and Energy Ion Beams

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Reginatto, M.; Hajnal, F.; Chun, S. Y.

1995-01-01

The Green's function for the transport of ions of high charge and energy is utilized with a nuclear fragmentation database to evaluate dose, dose equivalent, and RBE for C3H1OT1/2 cell survival and neoplastic transformation as a function of depth in soft tissue. Such evaluations are useful to estimates of biological risk for high altitude aircraft, space operations, accelerator operations, and biomedical applications.

Calculation of dose, dose equivalent, and relative biological effectiveness for high charge and energy ion beams

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Chun, S. Y.; Reginatto, M.; Hajnal, F.

1995-01-01

The Green's function for the transport of ions of high charge and energy is utilized with a nuclear fragmentation database to evaluate dose, dose equivalent, and RBE for C3H10T1/2 cell survival and neo-plastic transformation as function of depth in soft tissue. Such evaluations are useful to estimates of biological risk for high altitude aircraft, space operations, accelerator operations, and biomedical application.

Controlling Charging and Arcing on a Solar Powered Auroral Orbiting Spacecraft

NASA Technical Reports Server (NTRS)

Ferguson, Dale C.; Rhee, Michael S.

2008-01-01

The Global Precipitation Measurement satellite (GPM) will be launched into a high inclination (65 degree) orbit to monitor rainfall on a global scale. Satellites in high inclination orbits have been shown to charge to high negative potentials, with the possibility of arcing on the solar arrays, when three conditions are met: a drop in plasma density below approximately 10,000 cm(exp -3), an injection of energetic electrons of energy more that 7-10 keV, and passage through darkness. Since all of these conditions are expected to obtain for some of the GPM orbits, charging calculations were done using first the Space Environment and Effects (SEE) Program Interactive Spacecraft Charging Handbook, and secondly the NASA Air-force Spacecraft Charging Analyzer Program (NASCAP-2k). The object of the calculations was to determine if charging was likely for the GPM configuration and materials, and specifically to see if choosing a particular type of thermal white paint would help minimize charging. A detailed NASCAP-2k geometrical model of the GPM spacecraft was built, with such a large number of nodes that it challenged the capability of NASCAP-2k to do the calculations. The results of the calculations were that for worst-case auroral charging conditions, charging to levels on the order of -120 to -230 volts could occur on GPM during night-time, with differential voltages on the solar arrays that might lead to solar array arcing. In sunlit conditions, charging did not exceed -20 V under any conditions. The night-time results were sensitive to the spacecraft surface materials chosen. For non-conducting white paints, the charging was severe, and could continue unabated throughout the passage of GPM through the auroral zone. Somewhat conductive (dissipative) white paints minimized the night-time charging to levels of -120 V or less, and thus were recommended for GPM thermal control. It is shown that the choice of thermal control paints is important to prevent arcing on high inclination orbiting spacecraft solar arrays as well as for GEO satellites, even for solar array designs chosen to minimize arcing.

Organic Field Effect Transistors for Large Format Electronics

DTIC Science & Technology

2003-06-19

calculated output characteristics for a p-channel substrate insulator Organic layer Source Drain Gate 6 pentacene OFET with 2µm source to drain spacing...conventional transistors. Figure 3. Calculated output characteristics of a pentacene OFET with image charge induced contact barrier...Cross section view of a part of an OFET in the vicinity of a source or drain contact. local ordering due to surface energy effects. The development of

Comment on “Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set” [J. Chem. Phys. 139, 114104 (2013)

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

Brandbyge, Mads, E-mail: mads.brandbyge@nanotech.dtu.dk

2014-05-07

In a recent paper Reuter and Harrison [J. Chem. Phys. 139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent of whether or not the chosen basis set is nonorthogonal, andmore » that the current for a given basis set is consistent with divisions in real space. The ambiguity known from charge population analysis for nonorthogonal bases does not carry over to calculations of charge flux.« less

The Circle of Apollonius and Its Applications in Introductory Physics

NASA Astrophysics Data System (ADS)

Partensky, Michael B.

2008-02-01

The circle of Apollonius is named after the ancient geometrician Apollonius of Perga. This beautiful geometric construct can be helpful when solving some general problems of geometry and mathematical physics, optics, and electricity. Here we discuss two of its applications: localizing an object in space and calculating electric fields. First, we pose an entertaining localization problem to trigger students' interest in the subject. Analyzing this problem, we introduce the circle of Apollonius and show that this geometric technique helps solve the problem in an elegant and intuitive manner. Then we switch to seemingly unrelated problems of calculating the electric fields. We show that the zero equipotential line for two unlike charges is the Apollonius circle for these two charges and use this discovery to find the electric field of a charge positioned near a grounded conductive sphere. Finally, we pose some questions for further examination.

WOLF: a computer code package for the calculation of ion beam trajectories

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

Vogel, D.L.

1985-10-01

The WOLF code solves POISSON'S equation within a user-defined problem boundary of arbitrary shape. The code is compatible with ANSI FORTRAN and uses a two-dimensional Cartesian coordinate geometry represented on a triangular lattice. The vacuum electric fields and equipotential lines are calculated for the input problem. The use may then introduce a series of emitters from which particles of different charge-to-mass ratios and initial energies can originate. These non-relativistic particles will then be traced by WOLF through the user-defined region. Effects of ion and electron space charge are included in the calculation. A subprogram PISA forms part of this codemore » and enables optimization of various aspects of the problem. The WOLF package also allows detailed graphics analysis of the computed results to be performed.« less

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

PubMed

Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

2014-09-28

The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd-Au Bimetal Surfaces in Aqueous Solution

DTIC Science & Technology

2009-06-24

bimetallic surfaces also possess additional polarity, approximated by atomic charges of +0.3e and -0.3e at the Pd and Au sides of the interface , which...as well as polarization and charge transfer at the metal interface (only qualitatively considered here). A hexagonal spacing of ∼1.6 Å between...as results from quantum-mechanical calculations on small peptide and surface fragments. Interfaces were modeled using the consistent valence force

A Conference on Spacecraft Charging Technology - 1978, held at U.S. Air Force Academy, Colorado Springs, Colorado, October 31 - November 2, 1978.

DTIC Science & Technology

1978-01-01

complex, applications of the code . NASCAP CODE DESCRIPTION The NASCAP code is a finite-element spacecraft-charging simulation that is written in FORTRAN ...transport code POEM (ref. 1), is applicable to arbitrary dielectrics, source spectra, and current time histories. The code calculations are illustrated by...iaxk ’. Vlbouced _DstributionL- 9TNA Availability Codes %ELECTEf Nationa Aeronautics and Dist. Spec al TAvalland/or. MAY 2 21980 Space Administration

The graphene oxide membrane immersing in the aqueous solution studied by electrochemical impedance spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Yongjing; Chen, Zhe; Yao, Lei; Wang, Xiao; Fu, Ping; Lin, Zhidong

2018-04-01

The interlayer spacing of graphene oxide (GO) is a key property for GO membrane. To probe the variation of interlayer spacing of the GO membrane immersing in KCl aqueous solution, electrochemical impedance spectroscopy (EIS), x-ray diffraction (XRD) and computational calculation was utilized in this study. The XRD patterns show that soaking in KCl aqueous solution leads to an increase of interlayer spacing of GO membrane. And the EIS results indicate that during the immersing process, the charge transfer resistance of GO membrane decreases first and then increases. Computational calculation confirms that intercalated water molecules can result in an increase of interlayer spacing of GO membrane, while the permeation of K+ ions would lead to a decrease of interlayer spacing. All the results are in agreement with each other. It suggests that during the immersing process, the interlayer spacing of GO enlarges first and then decreases. EIS can be a promisingly online method for examining the interlayer spacing of GO in the aqueous solution.

The influence of the breakdown electric field in the configuration of lightning corona sheath on charge distribution in the channel

NASA Astrophysics Data System (ADS)

Ignjatovic, Milan; Cvetic, Jovan; Heidler, Fridolin; Markovic, Slavoljub; Djuric, Radivoje

2014-11-01

A model of corona sheath that surrounds the thin core of the lightning channel has been investigated by using a generalized traveling current source return stroke model. The lightning channel is modeled by a charged corona sheath that stretches around a highly conductive central core through which the main current flows. The channel core with the negatively charged outer channel sheath forms a strong electric field, with an overall radial orientation. The return stroke process is modeled as the negative leader charge in the corona sheath being discharged by the positive charge coming from the channel core. Expressions that describe how the corona sheath radius evolves during the return stroke are obtained from the corona sheath model, which predicts charge motion within the sheath. The corona sheath model, set forth by Maslowski and Rakov (2006), Tausanovic et al. (2010), Marjanovic and Cvetic (2009), Cvetic et al. (2011) and Cvetic et al. (2012), divides the sheath onto three zones: zone 1 (surrounding the channel core with net positive charge), zone 2 (surrounding zone 1 with negative charge) and zone 3 (the outer zone, representing uncharged virgin air). In the present study, we have assumed a constant electric field inside zone 1, as suggested by experimental research of corona discharges in coaxial geometry conducted by Cooray (2000). The present investigation builds upon previous studies by Tausanovic et al. (2010) and Cvetic et al. (2012) in several ways. The value of the breakdown electric field has been varied for probing its effect on channel charge distribution prior and during the return stroke. With the aim of investigating initial space charge distribution along the channel, total electric field at the outer surface of the channel corona sheath, just before the return stroke, is calculated and compared for various return stroke models. A self-consistent algorithm is applied to the generalized traveling current source return stroke model, so that the boundary condition for total electric field is fulfilled. The new density of space charge and the new radius of channel corona envelope, immediately before the return stroke stage, are calculated. The obtained results indicate a strong dependence of channel charge distribution on the breakdown electric field value. Among the compared return stroke models, transmission-line-type models have exhibited a good agreement with the predictions of the Gauss' law regarding total breakdown electric field on the corona sheath's outer surface. The generalized lightning traveling current source return stroke model gives similar results if the adjustment of the space charge density inside the corona sheath is performed.

Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.

PubMed

Abella, Jayvee R; Cheng, Sara Y; Wang, Qiantao; Yang, Wei; Ren, Pengyu

2014-07-08

The orthogonal space random walk (OSRW) method has shown enhanced sampling efficiency in free energy calculations from previous studies. In this study, the implementation of OSRW in accordance with the polarizable AMOEBA force field in TINKER molecular modeling software package is discussed and subsequently applied to the hydration free energy calculation of 20 small organic molecules, among which 15 are positively charged and five are neutral. The calculated hydration free energies of these molecules are compared with the results obtained from the Bennett acceptance ratio method using the same force field, and overall an excellent agreement is obtained. The convergence and the efficiency of the OSRW are also discussed and compared with BAR. Combining enhanced sampling techniques such as OSRW with polarizable force fields is very promising for achieving both accuracy and efficiency in general free energy calculations.

Hawking radiation of charged Dirac particles from a Kerr-Newman black hole

NASA Astrophysics Data System (ADS)

Zhou, Shiwei; Liu, Wenbiao

2008-05-01

Charged Dirac particles’ Hawking radiation from a Kerr-Newman black hole is calculated using Damour-Ruffini’s method. When energy conservation and the backreaction of particles to the space-time are considered, the emission spectrum is not purely thermal anymore. The leading term is exactly the Boltzman factor, and the deviation from the purely thermal spectrum can bring some information out, which can be treated as an explanation to the information loss paradox. The result can also be treated as a quantum-corrected radiation temperature, which is dependent on the black hole background and the radiation particle’s energy, angular momentum, and charge.

Electrostatic ion thruster optics calculations

NASA Technical Reports Server (NTRS)

Whealton, John H.; Kirkman, David A.; Raridon, R. J.

1992-01-01

Calculations have been performed which encompass both a self-consistent ion source extraction plasma sheath and the primary ion optics including sheath and electrode-induced aberrations. Particular attention is given to the effects of beam space charge, accelerator geometry, and properties of the downstream plasma sheath on the position of the electrostatic potential saddle point near the extractor electrode. The electron blocking potential blocking is described as a function of electrode thickness and secondary plasma processes.

A computer model of solar panel-plasma interactions

NASA Technical Reports Server (NTRS)

Cooke, D. L.; Freeman, J. W.

1980-01-01

High power solar arrays for satellite power systems are presently being planned with dimensions of kilometers, and with tens of kilovolts distributed over their surface. Such systems face many plasma interaction problems, such as power leakage to the plasma, particle focusing, and anomalous arcing. These effects cannot be adequately modeled without detailed knowledge of the plasma sheath structure and space charge effects. Laboratory studies of 1 by 10 meter solar array in a simulated low Earth orbit plasma are discussed. The plasma screening process is discussed, program theory is outlined, and a series of calibration models is presented. These models are designed to demonstrate that PANEL is capable of accurate self consistant space charge calculations. Such models include PANEL predictions for the Child-Langmuir diode problem.

Charged black holes in compactified spacetimes

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

Karlovini, Max; Unge, Rikard von

2005-11-15

We construct and investigate a compactified version of the four-dimensional Reissner-Nordstroem-Taub-NUT solution, generalizing the compactified Schwarzschild black hole that has been previously studied by several workers. Our approach to compactification is based on dimensional reduction with respect to the stationary Killing vector, resulting in three-dimensional gravity coupled to a nonlinear sigma model. Knowing that the original noncompactified solution corresponds to a target space geodesic, the problem can be linearized much in the same way as in the case of no electric or Taub-NUT charge. An interesting feature of the solution family is that, for nonzero electric charge but vanishing Taub-NUTmore » charge, the solution has a curvature singularity on a torus that surrounds the event horizon, but this singularity is removed when the Taub-NUT charge is switched on. We also treat the Schwarzschild case in a more complete way than has been done previously. In particular, the asymptotic solution (the Levi-Civita solution with the height coordinate made periodic) has to our knowledge only been calculated up to a determination of the mass parameter. The periodic Levi-Civita solution contains three essential parameters, however, and the remaining two are explicitly calculated here.« less

Visualizing electron dynamics in organic materials: Charge transport through molecules and angular resolved photoemission

NASA Astrophysics Data System (ADS)

Kümmel, Stephan

Being able to visualize the dynamics of electrons in organic materials is a fascinating perspective. Simulations based on time-dependent density functional theory allow to realize this hope, as they visualize the flow of charge through molecular structures in real-space and real-time. We here present results on two fundamental processes: Photoemission from organic semiconductor molecules and charge transport through molecular structures. In the first part we demonstrate that angular resolved photoemission intensities - from both theory and experiment - can often be interpreted as a visualization of molecular orbitals. However, counter-intuitive quantum-mechanical electron dynamics such as emission perpendicular to the direction of the electrical field can substantially alter the picture, adding surprising features to the molecular orbital interpretation. In a second study we calculate the flow of charge through conjugated molecules. The calculations show in real time how breaks in the conjugation can lead to a local buildup of charge and the formation of local electrical dipoles. These can interact with neighboring molecular chains. As a consequence, collections of ''molecular electrical wires'' can show distinctly different characteristics than ''classical electrical wires''. German Science Foundation GRK 1640.

41 CFR 102-85.115 - How is the Rent determined?

Code of Federal Regulations, 2010 CFR

2010-07-01

... owned space provided by GSA is based on market appraisals of fully serviced rental values for the..., and security charges are calculated separately and added to the appraised shell Rent to establish the... addition to the shell Rent, the Rent includes amortization of TI allowances used, real estate taxes...

41 CFR 102-85.115 - How is the Rent determined?

Code of Federal Regulations, 2013 CFR

2013-07-01

... owned space provided by GSA is based on market appraisals of fully serviced rental values for the..., and security charges are calculated separately and added to the appraised shell Rent to establish the... addition to the shell Rent, the Rent includes amortization of TI allowances used, real estate taxes...

41 CFR 102-85.115 - How is the Rent determined?

Code of Federal Regulations, 2014 CFR

2014-01-01

... owned space provided by GSA is based on market appraisals of fully serviced rental values for the..., and security charges are calculated separately and added to the appraised shell Rent to establish the... addition to the shell Rent, the Rent includes amortization of TI allowances used, real estate taxes...

Collisionless high energy particle losses in optimized stellarators calculated in real-space coordinates

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

Nemov, V. V.; Kasilov, S. V.; Institut für Theoretische Physik—Computational Physics, Technische Universität Graz, Fusion@ÖAW, Petersgasse 16, A-8010 Graz

An approach for the direct computation of collisionless losses of high energy charged particles is developed for stellarator magnetic fields given in real space coordinates. With this approach, the corresponding computations can be performed for magnetic fields with three-dimensional inhomogeneities in the presence of stochastic regions as well as magnetic islands. A code, which is based on this approach, is applied to various stellarator configurations. It is found that the life time of fast particles obtained in real-space coordinates can be smaller than that obtained in magnetic coordinates.

Kinetics of charged particles in a high-voltage gas discharge in a nonuniform electrostatic field

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

Kolpakov, V. A., E-mail: kolpakov683@gmail.com; Krichevskii, S. V.; Markushin, M. A.

A high-voltage gas discharge is of interest as a possible means of generating directed flows of low-temperature plasma in the off-electrode space distinguished by its original features [1–4]. We propose a model for calculating the trajectories of charges particles in a high-voltage gas discharge in nitrogen at a pressure of 0.15 Torr existing in a nonuniform electrostatic field and the strength of this field. Based on the results of our calculations, we supplement and refine the extensive experimental data concerning the investigation of such a discharge published in [1, 2, 5–8]; good agreement between the theory and experiment has beenmore » achieved. The discharge burning is initiated and maintained through bulk electron-impact ionization and ion–electron emission. We have determined the sizes of the cathode surface regions responsible for these processes, including the sizes of the axial zone involved in the discharge generation. The main effect determining the kinetics of charged particles consists in a sharp decrease in the strength of the field under consideration outside the interelectrode space, which allows a free motion of charges with specific energies and trajectories to be generated in it. The simulation results confirm that complex electrode systems that allow directed plasma flows to be generated at a discharge current of hundreds or thousands of milliamperes and a voltage on the electrodes of 0.3–1 kV can be implemented in practice [3, 9, 10].« less

Three dimensional δf simulations of beams in the SSC

NASA Astrophysics Data System (ADS)

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

1993-12-01

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

Description of a Generalized Analytical Model for the Micro-dosimeter Response

NASA Technical Reports Server (NTRS)

Badavi, Francis F.; Stewart-Sloan, Charlotte R.; Xapsos, Michael A.; Shinn, Judy L.; Wilson, John W.; Hunter, Abigail

2007-01-01

An analytical prediction capability for space radiation in Low Earth Orbit (LEO), correlated with the Space Transportation System (STS) Shuttle Tissue Equivalent Proportional Counter (TEPC) measurements, is presented. The model takes into consideration the energy loss straggling and chord length distribution of the TEPC detector, and is capable of predicting energy deposition fluctuations in a micro-volume by incoming ions through both direct and indirect ionic events. The charged particle transport calculations correlated with STS 56, 51, 110 and 114 flights are accomplished by utilizing the most recent version (2005) of the Langley Research Center (LaRC) deterministic ionized particle transport code High charge (Z) and Energy TRaNsport WZETRN), which has been extensively validated with laboratory beam measurements and available space flight data. The agreement between the TEPC model prediction (response function) and the TEPC measured differential and integral spectra in lineal energy (y) domain is promising.

Measuring space radiation shielding effectiveness

NASA Astrophysics Data System (ADS)

Bahadori, Amir; Semones, Edward; Ewert, Michael; Broyan, James; Walker, Steven

2017-09-01

Passive radiation shielding is one strategy to mitigate the problem of space radiation exposure. While space vehicles are constructed largely of aluminum, polyethylene has been demonstrated to have superior shielding characteristics for both galactic cosmic rays and solar particle events due to the high hydrogen content. A method to calculate the shielding effectiveness of a material relative to reference material from Bragg peak measurements performed using energetic heavy charged particles is described. Using accelerated alpha particles at the National Aeronautics and Space Administration Space Radiation Laboratory at Brookhaven National Laboratory, the method is applied to sample tiles from the Heat Melt Compactor, which were created by melting material from a simulated astronaut waste stream, consisting of materials such as trash and unconsumed food. The shielding effectiveness calculated from measurements of the Heat Melt Compactor sample tiles is about 10% less than the shielding effectiveness of polyethylene. Shielding material produced from the astronaut waste stream in the form of Heat Melt Compactor tiles is therefore found to be an attractive solution for protection against space radiation.

Effects of Cryogenic Temperatures on Spacecraft Internal Dielectric Discharges

NASA Technical Reports Server (NTRS)

Ferguson, Dale c.; Schneider, Todd A.; Vaughn, Jason A.

2009-01-01

Abstract Most calculations of internal dielectric charging on spacecraft use tabulated values of material surface and bulk conductivities, dielectric constants, and dielectric breakdown strengths. Many of these properties are functions of temperature, and the temperature dependences are not well known. At cryogenic temperatures, where it is well known that material conductivities decrease dramatically, it is an open question as to the timescales over which buried charge will dissipate and prevent the eventual potentially disastrous discharges of dielectrics. In this paper, measurements of dielectric charging and discharging for cable insulation materials at cryogenic temperatures (approx. 90 K) are presented using a broad spectrum electron source at the NASA Marshall Space Flight Center. The measurements were performed for the James Webb Space Telescope (JWST), which will orbit at the Earth-Sun L2 point, and parts of which will be perennially at temperatures as low as 40 K. Results of these measurements seem to show that Radiation Induced Conductivity (RIC) under cryogenic conditions at L2 will not be sufficient to allow charges to bleed off of some typical cable insulation materials even over the projected JWST lifetime of a dozen years or more. After the charging and discharging measurements are presented, comparisons are made between the material conductivities that can be inferred from the measured discharges and conductivities calculated from widely used formulae. Furthermore, the measurement-inferred conductivities are compared with extrapolations of recent measurements of materials RIC and dark conductivities performed with the charge-storage method at Utah State University. Implications of the present measurements are also given for other spacecraft that may operate at cryogenic temperatures, such as probes of the outer planets or the permanently dark cratered areas on the moon. The present results will also be of interest to those who must design or operate spacecraft in more moderate cold conditions. Finally, techniques involving shielding and/or selective use of somewhat conductive insulators are presented to prevent arc-inducing charge buildup even under cryogenic conditions.

A note on dust grain charging in space plasmas

NASA Technical Reports Server (NTRS)

Rosenberg, M.; Mendis, D. A.

1992-01-01

Central to the study of dust-plasma interactions in the solar system is the electrostatic charging of dust grains. While previous calculations have generally assumed that the distributions of electrons and ions in the plasma are Maxwellian, most space plasmas are observed to have non-Maxwellian tails and can often be fit by a generalized Lorentzian (kappa) distribution. Here we use such a distribution to reevaluate the grain potential, under the condition that the dominant currents to the grain are due to electron and ion collection, as is the case in certain regions of space. The magnitude of the grain potential is found to be larger than that in a Maxwellian plasma as long as the electrons are described by a kappa distribution: this enhancement increased with ion mass and decreasing electron kappa. The modification of the grain potential in generalized Lorentzian plasmas has implications for both the physics (e.g., grain growth and disruption) and the dynamics of dust in space plasmas. These are also briefly discussed.

Worst-case space radiation environments for geocentric missions

NASA Technical Reports Server (NTRS)

Stassinopoulos, E. G.; Seltzer, S. M.

1976-01-01

Worst-case possible annual radiation fluences of energetic charged particles in the terrestrial space environment, and the resultant depth-dose distributions in aluminum, were calculated in order to establish absolute upper limits to the radiation exposure of spacecraft in geocentric orbits. The results are a concise set of data intended to aid in the determination of the feasibility of a particular mission. The data may further serve as guidelines in the evaluation of standard spacecraft components. Calculations were performed for each significant particle species populating or visiting the magnetosphere, on the basis of volume occupied by or accessible to the respective species. Thus, magnetospheric space was divided into five distinct regions using the magnetic shell parameter L, which gives the approximate geocentric distance (in earth radii) of a field line's equatorial intersect.

High-voltage plasma interactions calculations using NASCAP/LEO

NASA Technical Reports Server (NTRS)

Mandell, M. J.; Katz, I.

1990-01-01

This paper reviews four previous simulations (two laboratory and two space-flight) of interactions of a high-voltage spacecraft with a plasma under low-earth orbit conditions, performed using a three-dimensional computer code NASCAP/LEO. Results show that NASCAP/LEO can perform meaningful simulations of high-voltage plasma interactions taking into account three-dimensional effects of geometry, spacecraft motion, and magnetic field. Two new calculations are presented: (1) for current collection by 1-mm pinholes in wires (showing that a pinhole in a wire can collect far more current than a similar pinhole in a flat plate); and (2) current collection by Charge-2 mother vehicle launched in December 1985. It is shown that the Charge-2 calculations predicted successfully ion collection at negative bias, the floating potential of a probe outside or inside the sheath under negative bias conditions, and magnetically limited electron collection under electron beam operation at high altitude.

Sea quarks contribution to the nucleon magnetic moment and charge radius at the physical point

NASA Astrophysics Data System (ADS)

Sufian, Raza Sabbir; Yang, Yi-Bo; Liang, Jian; Draper, Terrence; Liu, Keh-Fei; χ QCD Collaboration

2017-12-01

We report a comprehensive analysis of the light and strange disconnected-sea quarks contribution to the nucleon magnetic moment, charge radius, and the electric and magnetic form factors. The lattice QCD calculation includes ensembles across several lattice volumes and lattice spacings with one of the ensembles at the physical pion mass. We adopt a model-independent extrapolation of the nucleon magnetic moment and the charge radius. We have performed a simultaneous chiral, infinite volume, and continuum extrapolation in a global fit to calculate results in the continuum limit. We find that the combined light and strange disconnected-sea quarks contribution to the nucleon magnetic moment is μM(DI )=-0.022 (11 )(09 ) μN and to the nucleon mean square charge radius is ⟨r2⟩E(DI ) =-0.019 (05 )(05 ) fm2 which is about 1 /3 of the difference between the ⟨rp2⟩E of electron-proton scattering and that of a muonic atom and so cannot be ignored in obtaining the proton charge radius in the lattice QCD calculation. The most important outcome of this lattice QCD calculation is that while the combined light-sea and strange quarks contribution to the nucleon magnetic moment is small at about 1%, a negative 2.5(9)% contribution to the proton mean square charge radius and a relatively larger positive 16.3(6.1)% contribution to the neutron mean square charge radius come from the sea quarks in the nucleon. For the first time, by performing global fits, we also give predictions of the light and strange disconnected-sea quarks contributions to the nucleon electric and magnetic form factors at the physical point and in the continuum and infinite volume limits in the momentum transfer range of 0 ≤Q2≤0.5 GeV2 .

Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space.

PubMed

Jakobsen, Sofie; Jensen, Frank

2014-12-09

We assess the accuracy of force field (FF) electrostatics at several levels of approximation from the standard model using fixed partial charges to conformational specific multipole fits including up to quadrupole moments. Potential-derived point charges and multipoles are calculated using least-squares methods for a total of ∼1000 different conformations of the 20 natural amino acids. Opposed to standard charge fitting schemes the procedure presented in the current work employs fitting points placed on a single isodensity surface, since the electrostatic potential (ESP) on such a surface determines the ESP at all points outside this surface. We find that the effect of multipoles beyond partial atomic charges is of the same magnitude as the effect due to neglecting conformational dependency (i.e., polarizability), suggesting that the two effects should be included at the same level in FF development. The redundancy at both the partial charge and multipole levels of approximation is quantified. We present an algorithm which stepwise reduces or increases the dimensionality of the charge or multipole parameter space and provides an upper limit of the ESP error that can be obtained at a given truncation level. Thereby, we can identify a reduced set of multipole moments corresponding to ∼40% of the total number of multipoles. This subset of parameters provides a significant improvement in the representation of the ESP compared to the simple point charge model and close to the accuracy obtained using the complete multipole parameter space. The selection of the ∼40% most important multipole sites is highly transferable among different conformations, and we find that quadrupoles are of high importance for atoms involved in π-bonding, since the anisotropic electric field generated in such regions requires a large degree of flexibility.

Child-Langmuir flow in a planar diode filled with charged dust impurities

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

Tang Xiaoyan; Institut fuer Theoretische Physik IV, Fakultaet fuer Physik und Astronomie, Ruhr-Universitaet Bochum, D-44870 Bochum; Shukla, Padma Kant

The Child-Langmuir (CL) flow in a planar diode in the presence of stationary charged dust particles is studied. The limiting electron current density and other diode properties, such as the electrostatic potential, the electron flow speed, and the electron number density, are calculated analytically. A comparison of the results with the case without dust impurities reveals that the diode parameters mentioned above decrease with the increase of the dust charge density. Furthermore, it is found that the classical scaling of D{sup -2} (the gap spacing D) for the CL current density remains exactly valid, while the scaling of V{sup 3/2}more » (the applied gap voltage V) can be a good approximation for low applied gap voltage and for low dust charge density.« less

Numerical simulations of the charged-particle flow dynamics for sources with a curved emission surface

NASA Astrophysics Data System (ADS)

Altsybeyev, V. V.

2016-12-01

The implementation of numerical methods for studying the dynamics of particle flows produced by pulsed sources is discussed. A particle tracking method with so-called gun iteration for simulations of beam dynamics is used. For the space charge limited emission problem, we suggest a Gauss law emission model for precise current-density calculation in the case of a curvilinear emitter. The results of numerical simulations of particle-flow formation for cylindrical bipolar diode and for diode with elliptical emitter are presented.

Semi-analytic valuation of stock loans with finite maturity

NASA Astrophysics Data System (ADS)

Lu, Xiaoping; Putri, Endah R. M.

2015-10-01

In this paper we study stock loans of finite maturity with different dividend distributions semi-analytically using the analytical approximation method in Zhu (2006). Stock loan partial differential equations (PDEs) are established under Black-Scholes framework. Laplace transform method is used to solve the PDEs. Optimal exit price and stock loan value are obtained in Laplace space. Values in the original time space are recovered by numerical Laplace inversion. To demonstrate the efficiency and accuracy of our semi-analytic method several examples are presented, the results are compared with those calculated using existing methods. We also present a calculation of fair service fee charged by the lender for different loan parameters.

Application of Advanced Materials Protecting from Influence of Free Space Environment

NASA Astrophysics Data System (ADS)

Dotsenko, Oleg; Shovkoplyas, Yuriy

2016-07-01

High cost and low availability of the components certified for use in the space environment forces satellite designers to using industrial and even commercial items. Risks associated with insufficient knowledge about behavior of these components in radiation environment are parried, mainly, by careful radiating designing of a satellite where application of special protective materials with improved space radiation shielding characteristics is one of the most widely used practices. Another advantage of protective materials application appears when a satellite designer needs using equipment in more severe space environment conditions then it has been provided at the equipment development. In such cases only expensive repeated qualification of the equipment hardness can be alternative to protective materials application. But mostly this way is unacceptable for satellite developers, being within strong financial and temporal restrictions. To apply protective materials effectively, the developer should have possibility to answer the question: "Where inside a satellite shall I place these materials and what shall be their shape to meet the requirements on space radiation hardness with minimal mass and volume expenses?" At that, the minimum set of requirements on space radiation hardness include: ionizing dose, nonionizing dose, single events, and internal charging. The standard calculative models and experimental techniques, now in use for space radiation hardness assurance of a satellite are unsuitable for the problem solving in such formulation. The sector analysis methodology, widely used in satellite radiating designing, is applicable only for aluminium shielding and doesn't allow taking into account advantages of protective materials. The programs simulating transport of space radiations through a substance with the use of Monte-Carlo technique, such as GEANT4, FLUKA, HZETRN and others, are fully applicable in view of their capabilities; but time required for calculations with use of these tools makes their utilization extremely problematic in the engineering practice. The calculative and experimental technique developed by the authors allows estimation of ionizing dose, nonionizing dose, single events, and internal charging of solar and trapped electron and proton radiations at the requested points inside a satellite when the special protective materials have been applied. The results of developed technique application are in satisfactory agreement with the results achieved with the help of the standard calculative models.

Gap state charge induced spin-dependent negative differential resistance in tunnel junctions

NASA Astrophysics Data System (ADS)

Jiang, Jun; Zhang, X.-G.; Han, X. F.

2016-04-01

We propose and demonstrate through first-principles calculation a new spin-dependent negative differential resistance (NDR) mechanism in magnetic tunnel junctions (MTJ) with cubic cation disordered crystals (CCDC) AlO x or Mg1-x Al x O as barrier materials. The CCDC is a class of insulators whose band gap can be changed by cation doping. The gap becomes arched in an ultrathin layer due to the space charge formed from metal-induced gap states. With an appropriate combination of an arched gap and a bias voltage, NDR can be produced in either spin channel. This mechanism is applicable to 2D and 3D ultrathin junctions with a sufficiently small band gap that forms a large space charge. It provides a new way of controlling the spin-dependent transport in spintronic devices by an electric field. A generalized Simmons formula for tunneling current through junction with an arched gap is derived to show the general conditions under which ultrathin junctions may exhibit NDR.

Intensity limits of the PSI Injector II cyclotron

NASA Astrophysics Data System (ADS)

Kolano, A.; Adelmann, A.; Barlow, R.; Baumgarten, C.

2018-03-01

We investigate limits on the current of the PSI Injector II high intensity separate-sector isochronous cyclotron, in its present configuration and after a proposed upgrade. Accelerator Driven Subcritical Reactors, neutron and neutrino experiments, and medical isotope production all benefit from increases in current, even at the ∼ 10% level: the PSI cyclotrons provide relevant experience. As space charge dominates at low beam energy, the injector is critical. Understanding space charge effects and halo formation through detailed numerical modelling gives clues on how to maximise the extracted current. Simulation of a space-charge dominated low energy high intensity (9.5 mA DC) machine, with a complex collimator set up in the central region shaping the bunch, is not trivial. We use the OPAL code, a tool for charged-particle optics calculations in large accelerator structures and beam lines, including 3D space charge. We have a precise model of the present (production) Injector II, operating at 2.2 mA current. A simple model of the proposed future (upgraded) configuration of the cyclotron is also investigated. We estimate intensity limits based on the developed models, supported by fitted scaling laws and measurements. We have been able to perform more detailed analysis of the bunch parameters and halo development than any previous study. Optimisation techniques enable better matching of the simulation set-up with Injector II parameters and measurements. We show that in the production configuration the beam current scales to the power of three with the beam size. However, at higher intensities, 4th power scaling is a better fit, setting the limit of approximately 3 mA. Currents of over 5 mA, higher than have been achieved to date, can be produced if the collimation scheme is adjusted.

The QCD Equation of state and critical end-point estimates at O (μB6)

NASA Astrophysics Data System (ADS)

Sharma, Sayantan; Bielefeld-BNL-CCNU Collaboration

2017-11-01

We present results for the QCD Equation of State at non-zero chemical potentials corresponding to the conserved charges in QCD using Taylor expansion upto sixth order in the baryon number, electric charge and strangeness chemical potentials. The latter two are constrained by the strangeness neutrality and a fixed electric charge to baryon number ratio. In our calculations, we use the Highly Improved Staggered Quarks (HISQ) discretization scheme at physical quark masses and at different values of the lattice spacings to control lattice cut-off effects. Furthermore we calculate the pressure along lines of constant energy density, which serve as proxies for the freeze-out conditions and discuss their dependence on μB, which is necessary for hydrodynamic modelling near freezeout. We also provide an estimate of the radius of convergence of the Taylor series from the 6th order coefficients which provides a new constraint on the location of the critical end-point in the T-μB plane of the QCD phase diagram.

A three dimensional dynamic study of electrostatic charging in materials

NASA Technical Reports Server (NTRS)

Katz, I.; Parks, D. E.; Mandell, M. J.; Harvey, J. M.; Brownell, D. H., Jr.; Wang, S. S.; Rotenberg, M.

1977-01-01

A description is given of the physical models employed in the NASCAP (NASA Charging Analyzer Program) code, and several test cases are presented. NASCAP dynamically simulates the charging of an object made of conducting segments which may be entirely or partially covered with thin dielectric films. The object may be subject to either ground test or space user-specified environments. The simulation alternately treats (1) the tendency of materials to accumulate and emit charge when subject to plasma environment, and (2) the consequent response of the charged particle environment to an object's electrostatic field. Parameterized formulations of the emission properties of materials subject to bombardment by electrons, protons, and sunlight are presented. Values of the parameters are suggested for clean aluminum, Al2O3, clean magnesium, MgO, SiO2 kapton, and teflon. A discussion of conductivity in thin dielectrics subject to radiation and high fields is given, together with a sample calculation.

Calculation of the electric field resulting from human body rotation in a magnetic field

NASA Astrophysics Data System (ADS)

Cobos Sánchez, Clemente; Glover, Paul; Power, Henry; Bowtell, Richard

2012-08-01

A number of recent studies have shown that the electric field and current density induced in the human body by movement in and around magnetic resonance imaging installations can exceed regulatory levels. Although it is possible to measure the induced electric fields at the surface of the body, it is usually more convenient to use numerical models to predict likely exposure under well-defined movement conditions. Whilst the accuracy of these models is not in doubt, this paper shows that modelling of particular rotational movements should be treated with care. In particular, we show that v  ×  B rather than -(v  ·  ∇)A should be used as the driving term in potential-based modelling of induced fields. Although for translational motion the two driving terms are equivalent, specific examples of rotational rigid-body motion are given where incorrect results are obtained when -(v  ·  ∇)A is employed. In addition, we show that it is important to take into account the space charge which can be generated by rotations and we also consider particular cases where neglecting the space charge generates erroneous results. Along with analytic calculations based on simple models, boundary-element-based numerical calculations are used to illustrate these findings.

Ab Initio Crystal Field for Lanthanides.

PubMed

Ungur, Liviu; Chibotaru, Liviu F

2017-03-13

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

Heavy ion charge-state distribution effects on energy loss in plasmas.

PubMed

Barriga-Carrasco, Manuel D

2013-10-01

According to dielectric formalism, the energy loss of the heavy ion depends on its velocity and its charge density. Also, it depends on the target through its dielectric function; here the random phase approximation is used because it correctly describes fully ionized plasmas at any degeneracy. On the other hand, the Brandt-Kitagawa (BK) model is employed to depict the projectile charge space distribution, and the stripping criterion of Kreussler et al. is used to determine its mean charge state [Q]. This latter criterion implies that the mean charge state depends on the electron density and temperature of the plasma. Also, the initial charge state of the heavy ion is crucial for calculating [Q] inside the plasma. Comparing our models and estimations with experimental data, a very good agreement is found. It is noticed that the energy loss in plasmas is higher than that in the same cold gas cases, confirming the well-known enhanced plasma stopping (EPS). In this case, EPS is only due to the increase in projectile effective charge Q(eff), which is obtained as the ratio between the energy loss of each heavy ion and that of the proton in the same plasma conditions. The ratio between the effective charges in plasmas and in cold gases is higher than 1, but it is not as high as thought in the past. Finally, another significant issue is that the calculated effective charge in plasmas Q(eff) is greater than the mean charge state [Q], which is due to the incorporation of the BK charge distribution. When estimations are performed without this distribution, they do not fit well with experimental data.

The flow of a dust particle by highly collisional drifting plasma

NASA Astrophysics Data System (ADS)

Grach, Veronika; Semenov, Vladimir; Trakhtengerts, Victor

We present the study of the flow of a dust particle by a weakly ionized highly collisional drifting plasma. The charging of a conductive sphere and wake formation downstream and upstream of it is analyzed in the case of a strong external field l0 = E0 /(4πen0 ) λD a (E0 is the magnitude of the external field, n0 is plasma density, λD is Debye length and a is a radius of the sphere). Under such conditions, the effects of the space charge field and ionization-recombination processes play crucial role. The sphere charge and the spatial distributions of plasma ions and electrons are calculated nu-merically; analytical expressions are obtained for some limiting cases. We obtain that the size of the wake is determined by the external field and the recombination rate. At low recombination rates (α/(4πµ+,- ) 1, where α is the recombination coefficient, µ+,- are mobilities of positive and negative plasma particles) the longitudinal scale of wake is about 20l0 , at high recombina-tion rates the longitudinal scale is about l0 . The transverse scale of the wake is determined by the ratio of the mobilities and can reach several dust particle radii. It was also shown that the absolute value of the dust particle charge decreases with increasing recombination rate. The total electric charge (the sphere charge plus the plasma space charge) is shown to be zero in accordance with predictions of the theory of static currents in a conducting medium. On the basis of the obtained spatial distributions of charged plasma particles, the electrostatic potential around the sphere is calculated numerically. The interaction potential between two systems "particle+wake" is analyzed for arbitrary locations of such systems. We obtain that the potential can be attractive at moderate and large distances, if the particles are not aligned in the direction perpendicular to the external electric field. The results can be important in understanding intergrain interactions in weakly ionized highly collisional anisotropic dusty plasmas.

The synthesis method for design of electron flow sources

NASA Astrophysics Data System (ADS)

Alexahin, Yu I.; Molodozhenzev, A. Yu

1997-01-01

The synthesis method to design a relativistic magnetically - focused beam source is described in this paper. It allows to find a shape of electrodes necessary to produce laminar space charge flows. Electron guns with shielded cathodes designed with this method were analyzed using the EGUN code. The obtained results have shown the coincidence of the synthesis and analysis calculations [1]. This method of electron gun calculation may be applied for immersed electron flows - of interest for the EBIS electron gun design.

Electromagnetic effects on the light hadron spectrum

DOE PAGES

Basak, S.; Bazavov, A.; Bernard, C.; ...

2015-09-28

Calculations studying electromagnetic effects on light mesons are reported. The calculations use fully dynamical QCD, but only quenched photons, which suffices to NLO in χPT; that is, the sea quarks are electrically neutral, while the valence quarks carry charge. The non-compact formalism is used for photons. New results are obtained with lattice spacing as small as 0.045 fm and a large range of volumes. The success of chiral perturbation theory in describing these results and the implications for light quark masses are considered.

Electric and magnetic microfields inside and outside space-limited configurations of ions and ionic currents

NASA Astrophysics Data System (ADS)

Romanovsky, M. Yu; Ebeling, W.; Schimansky-Geier, L.

2005-01-01

The problem of electric and magnetic microfields inside finite spherical systems of stochastically moving ions and outside them is studied. The first possible field of applications is high temperature ion clusters created by laser fields [1]. Other possible applications are nearly spherical liquid systems at room-temperature containing electrolytes. Looking for biological applications we may also think about a cell which is a complicated electrolytic system or even a brain which is a still more complicated system of electrolytic currents. The essential model assumption is the random character of charges motion. We assume in our basic model that we have a finite nearly spherical system of randomly moving charges. Even taking into account that this is at best a caricature of any real system, it might be of interest as a limiting case, which admits a full theoretical treatment. For symmetry reasons, a random configuration of moving charges cannot generate a macroscopic magnetic field, but there will be microscopic fluctuating magnetic fields. Distributions for electric and magnetic microfields inside and outside such space- limited systems are calculated. Spherical systems of randomly distributed moving charges are investigated. Starting from earlier results for infinitely large systems, which lead to Holtsmark- type distributions, we show that the fluctuations in finite charge distributions are larger (in comparison to infinite systems of the same charge density).

C library for topological study of the electronic charge density.

PubMed

Vega, David; Aray, Yosslen; Rodríguez, Jesús

2012-12-05

The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. Copyright © 2012 Wiley Periodicals, Inc.

Development of highly accurate approximate scheme for computing the charge transfer integral

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

Pershin, Anton; Szalay, Péter G.

The charge transfer integral is a key parameter required by various theoretical models to describe charge transport properties, e.g., in organic semiconductors. The accuracy of this important property depends on several factors, which include the level of electronic structure theory and internal simplifications of the applied formalism. The goal of this paper is to identify the performance of various approximate approaches of the latter category, while using the high level equation-of-motion coupled cluster theory for the electronic structure. The calculations have been performed on the ethylene dimer as one of the simplest model systems. By studying different spatial perturbations, itmore » was shown that while both energy split in dimer and fragment charge difference methods are equivalent with the exact formulation for symmetrical displacements, they are less efficient when describing transfer integral along the asymmetric alteration coordinate. Since the “exact” scheme was found computationally expensive, we examine the possibility to obtain the asymmetric fluctuation of the transfer integral by a Taylor expansion along the coordinate space. By exploring the efficiency of this novel approach, we show that the Taylor expansion scheme represents an attractive alternative to the “exact” calculations due to a substantial reduction of computational costs, when a considerably large region of the potential energy surface is of interest. Moreover, we show that the Taylor expansion scheme, irrespective of the dimer symmetry, is very accurate for the entire range of geometry fluctuations that cover the space the molecule accesses at room temperature.« less

Multipactor saturation in parallel-plate waveguides

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

Sorolla, E.; Mattes, M.

2012-07-15

The saturation stage of a multipactor discharge is considered of interest, since it can guide towards a criterion to assess the multipactor onset. The electron cloud under multipactor regime within a parallel-plate waveguide is modeled by a thin continuous distribution of charge and the equations of motion are calculated taking into account the space charge effects. The saturation is identified by the interaction of the electron cloud with its image charge. The stability of the electron population growth is analyzed and two mechanisms of saturation to explain the steady-state multipactor for voltages near above the threshold onset are identified. Themore » impact energy in the collision against the metal plates decreases during the electron population growth due to the attraction of the electron sheet on the image through the initial plate. When this growth remains stable till the impact energy reaches the first cross-over point, the electron surface density tends to a constant value. When the stability is broken before reaching the first cross-over point the surface charge density oscillates chaotically bounded within a certain range. In this case, an expression to calculate the maximum electron surface charge density is found whose predictions agree with the simulations when the voltage is not too high.« less

Trapping of high-energy electrons into regime of surfatron acceleration by electromagnetic waves in space plasma

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

Erokhin, A. N.; Erokhin, N. S.; Milant'ev, V. P.

2012-05-15

The phenomenon of trapping of weakly relativistic charged particles (with kinetic energies on the order of mc{sup 2}) into a regime of surfatron acceleration by an electromagnetic wave that propagates in plasma across a weak external magnetic field has been studied using nonlinear numerical calculations based on a solution of the relativistic equations of motion. Analysis showed that, for the wave amplitude above a certain threshold value and the initial wave phase outside the interval favorable for the surfing regime, the trajectory of a charged particle initially corresponds to its cyclotron rotation in the external magnetic field. For the initialmore » particle energies studied, the period of this rotation is relatively short. After a certain number (from several dozen to several thousand and above) of periods of rotation, the wave phase takes a value that is favorable for trapping of the charged particle on its trajectory by the electromagnetic wave, provided the Cherenkov resonance conditions are satisfied. As a result, the wave traps the charged particle and imparts it an ultrarelativistic acceleration. In momentum space, the region of trapping into the regime of surfing on an electromagnetic wave turns out to be rather large.« less

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

Bukh, Boris; Lund, Steven M.

We present an analysis of envelope perturbations evolving in the limit of a fully space-charge depressed (zero emittance) beam in periodic, thin-lens focusing channels. Both periodic solenoidal and FODO quadrupole focusing channels are analyzed. The phase advance and growth rate of normal mode perturbations are analytically calculated as a function of the undepressed particle phase advance to characterize the evolution of envelope perturbations.

Beam characterization by wavefront sensor

DOEpatents

Neal, Daniel R.; Alford, W. J.; Gruetzner, James K.

1999-01-01

An apparatus and method for characterizing an energy beam (such as a laser) with a two-dimensional wavefront sensor, such as a Shack-Hartmann lenslet array. The sensor measures wavefront slope and irradiance of the beam at a single point on the beam and calculates a space-beamwidth product. A detector array such as a charge coupled device camera is preferably employed.

Numerical simulation of ion charge breeding in electron beam ion source

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

Zhao, L., E-mail: zhao@far-tech.com; Kim, Jin-Soo

2014-02-15

The Electron Beam Ion Source particle-in-cell code (EBIS-PIC) tracks ions in an EBIS electron beam while updating electric potential self-consistently and atomic processes by the Monte Carlo method. Recent improvements to the code are reported in this paper. The ionization module has been improved by using experimental ionization energies and shell effects. The acceptance of injected ions and the emittance of extracted ion beam are calculated by extending EBIS-PIC to the beam line transport region. An EBIS-PIC simulation is performed for a Cs charge-breeding experiment at BNL. The charge state distribution agrees well with experiments, and additional simulation results ofmore » radial profiles and velocity space distributions of the trapped ions are presented.« less

Microscopic modeling of mass and charge distributions in the spontaneous fission of 240Pu

DOE PAGES

Sandhukhan, Jhilam; Nazarewicz, Witold; Schunck, Nicolas

2016-01-20

Here, we propose a methodology to calculate microscopically the mass and charge distributions of spontaneous fission yields. We combine the multidimensional minimization of collective action for fission with stochastic Langevin dynamics to track the relevant fission paths from the ground-state configuration up to scission. The nuclear potential energy and collective inertia governing the tunneling motion are obtained with nuclear density functional theory in the collective space of shape deformations and pairing. Moreover, we obtain a quantitative agreement with experimental data and find that both the charge and mass distributions in the spontaneous fission of 240Pu are sensitive both to themore » dissipation in collective motion and to adiabatic fission characteristics.« less

Monte Carlo simulation of neutral-beam injection for mirror fusion reactors

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

Miller, Ronald Lee

1979-01-01

Computer simulation techniques using the Monte Carlo method have been developed for application to the modeling of neutral-beam intection into mirror-confined plasmas of interest to controlled thermonuclear research. The energetic (10 to 300 keV) neutral-beam particles interact with the target plasma (T i ~ 10 to 100 keV) through electron-atom and ion-atom collisional ionization as well as ion-atom charge-transfer (charge-exchange) collisions to give a fractional trapping of the neutral beam and a loss of charge-transfer-produced neutrals which escape to bombard the reactor first wall. Appropriate interaction cross sections for these processes are calculated for the assumed anisotropic, non-Maxwellian plasma ionmore » phase-space distributions.« less

Disconnected-Sea Quarks Contribution to Nucleon Electromagnetic Form Factors

NASA Astrophysics Data System (ADS)

Sufian, Raza Sabbir

We present comprehensive analysis of the light and strange disconnected-sea quarks contribution to the nucleon electric and magnetic form factors. The lattice QCD estimates of strange quark magnetic moment GsM (0) = -0.064(14)(09) microN and the mean squared charge radius E = -0.0043(16)(14) fm2 are more precise than any existing experimental measurements and other lattice calculations. The lattice QCD calculation includes ensembles across several lattice volumes and lattice spacings with one of the ensembles at the physical pion mass. We have performed a simultaneous chiral, infinite volume, and continuum extrapolation in a global fit to calculate results in the continuum limit. We find that the combined light-sea and strange quarks contribution to the nucleon magnetic moment is -0.022(11)(09) microN and to the nucleon mean square charge radius is -0.019(05)(05) fm 2. The most important outcome of this lattice QCD calculation is that while the combined light-sea and strange quarks contribution to the nucleon magnetic moment is small at about 1%, a negative 2.5(9)% contribution to the proton charge radius and a relatively larger positive 16.3(6.1)% contribution to the neutron charge radius come from the sea quarks in the nucleon. For the first time, by performing global fits, we also give predictions of the light-sea and strange quarks contributions to the nucleon electric and magnetic form factors at the physical point and in the continuum and infinite volume limits in the momentum transfer range of 0 ≤ Q2 ≤ 0.5 GeV2.

Self-energy and self-force in the space-time of a thick cosmic string

NASA Astrophysics Data System (ADS)

Khusnutdinov, N. R.; Bezerra, V. B.

2001-10-01

We calculate the self-energy and self-force for an electrically charged particle at rest in the background of Gott-Hiscock cosmic string space-time. We find the general expression for the self-energy which is expressed in terms of the S matrix of the scattering problem. The self-energy continuously falls down outward from the string's center with the maximum at the origin of the string. The self-force is repulsive for an arbitrary position of the particle. It tends to zero in the string's center and also far from the string and it has a maximum value at the string's surface. The plots of the numerical calculations of the self-energy and self-force are shown.

Effects of target fragmentation on evaluation of LET spectra from space radiations: implications for space radiation protection studies

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Wilson, J. W.; Shinn, J. L.; Badavi, F. F.; Badhwar, G. D.

1996-01-01

We present calculations of linear energy transfer (LET) spectra in low earth orbit from galactic cosmic rays and trapped protons using the HZETRN/BRYNTRN computer code. The emphasis of our calculations is on the analysis of the effects of secondary nuclei produced through target fragmentation in the spacecraft shield or detectors. Recent improvements in the HZETRN/BRYNTRN radiation transport computer code are described. Calculations show that at large values of LET (> 100 keV/micrometer) the LET spectra seen in free space and low earth orbit (LEO) are dominated by target fragments and not the primary nuclei. Although the evaluation of microdosimetric spectra is not considered here, calculations of LET spectra support that the large lineal energy (y) events are dominated by the target fragments. Finally, we discuss the situation for interplanetary exposures to galactic cosmic rays and show that current radiation transport codes predict that in the region of high LET values the LET spectra at significant shield depths (> 10 g/cm2 of Al) is greatly modified by target fragments. These results suggest that studies of track structure and biological response of space radiation should place emphasis on short tracks of medium charge fragments produced in the human body by high energy protons and neutrons.

Visualization of electronic density

DOE PAGES

Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; ...

2015-04-22

An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo

DOE PAGES

Blunt, Nick S.; Neuscamman, Eric

2017-11-16

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method, this ansatz allows a crucial orbital optimization step to be performed beyond a configuration interaction singles expansion, while only requiring calculation of two Slater determinant objects. As a result, we demonstrate this ansatz for the illustrative example of the stretched LiF molecule, for a range of excited states of formaldehyde, and finally for the more challenging ethylene-tetrafluoroethylene molecule.

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

Kaur, Sandeep, E-mail: sipusukhn@gmail.com; Sharma, Amrish; Mudahar, Isha, E-mail: isha@pbi.ac.in

First principle calculations based on density functional theory were performed to calculate the structural and electronic properties of C{sub 20}-N{sub m}@C{sub n} dimer complexes. The calculated binding energies of the complexes formed are comparable to C{sub 60} dimer which ensures their stability. The bond lengths of these dimer complexes were found to be nearly same as pure complexes C{sub 20}-C{sub n}. Further, nitrogen (N) atoms were encapsulated inside the secondary cage (C{sub n}) of dimer complexes and the number of N atoms depends on diameter of the cage. The HOMO-LUMO gaps of new proposed complexes indicate the increase in gapmore » as compared to pure complexes. Mulliken charge analysis of these complexes has been studied which shows the significant charge transfer from the N atoms to the secondary cage of these complexes. The study propose the formation of the new dimer complexes which are stable and are able to encapsulate atoms which are otherwise reactive in free space.« less

Emittance growth due to static and radiative space charge forces in an electron bunch compressor

NASA Astrophysics Data System (ADS)

Talman, Richard; Malitsky, Nikolay; Stulle, Frank

2009-01-01

Evolution of short intense electron bunches passing through bunch-compressing beam lines is studied using the UAL (Unified Accelerator Libraries) string space charge formulation [R. Talman, Phys. Rev. ST Accel. Beams 7, 100701 (2004)PRABFM1098-440210.1103/PhysRevSTAB.7.100701; N. Malitsky and R. Talman, in Proceedings of the 9th European Particle Accelerator Conference, Lucerne, 2004 (EPS-AG, Lucerne, 2004); R. Talman, Accelerator X-Ray Sources (Wiley-VCH, Weinheim, 2006), Chap. 13]. Three major configurations are studied, with the first most important and studied in greatest detail (because actual experimental results are available and the same results have been simulated with other codes): (i) Experimental bunch compression results were obtained at CTF-II, the CERN test facility for the “Compact Linear Collider” using electrons of about 40 MeV. Previous simulations of these results have been performed (using TraFiC4* [A. Kabel , Nucl. Instrum. Methods Phys. Res., Sect. A 455, 185 (2000)NIMAER0168-900210.1016/S0168-9002(00)00729-4] and ELEGANT [M. Borland, Argonne National Laboratory Report No. LS-287, 2000]). All three simulations are in fair agreement with the data except that the UAL simulation predicts a substantial dependence of horizontal emittance γx on beam width (as controlled by the lattice βx function) at the compressor location. This is consistent with the experimental observations, but inconsistent with other simulations. Excellent agreement concerning dependence of bunch energy loss on bunch length and magnetic field strength [L. Groening , in Proceedings of the Particle Accelerator Conference, Chicago, IL, 2001 (IEEE, New York, 2001), http://groening.home.cern/groening/csr_00.htm] confirms our understanding of the role played by coherent synchrotron radiation (CSR). (ii) A controlled comparison is made between the predictions of the UAL code and those of CSRTrack [M. Dohlus and T. Limberg, in Proceedings of the 2004 FEL Conference, pp. 18-21, MOCOS05, available at http://www.JACoW.org], a code with similar capabilities. For this comparison an appropriately new, 50 MeV, “standard chicane” is introduced. Unlike CSRTrack (which neglects vertical forces) the present simulation shows substantial growth of vertical emittance. But “turning off” vertical forces in the UAL code (to match the CSRTrack treatment) brings the two codes into excellent agreement. (iii) Results are also obtained for 5 GeV electrons passing through a previously introduced “standard chicane” [Coherent Synchrotron Radiation, CSR Workshop, Berlin 2002, http://www.desy.de/csr] [of the sort needed for linear colliders and free electron lasers (FEL’s) currently under design or construction]. Relatively little emittance growth is predicted for typical bunch parameters at such high electron energy. Results are obtained for both round beams and ribbon beams (like those actually needed in practice). Little or no excess emittance growth is found for ribbon bunches compared to round bunches of the same charge and bunch width. The UAL string space charge formulation (like TraFic4 and CSRTrack) avoids the regularization step (subtracting the free-space space charge force) which is required (to remove divergence) in some methods. Also, by avoiding the need to calculate a retarded-time, four-dimensional field history, the computation time needed for realistic bunch evolution calculations is modest. Some theories of bunch dilution, because they ascribe emittance growth entirely to CSR, break down at low energy. In the present treatment, as well as CSR, all free-space Coulomb and magnetic space charge forces (but not image forces), and also the centrifugal space charge force (CSCF) are included. Charge-dependent beam steering due to CSCF, as observed recently by Beutner et al. [B. Beutner , in Proceedings of FEL Conference, BESSY, Berlin, Germany, 2006, MOPPH009], is also investigated.

A Study of the Nature and Origins of Pyroelectricity and Piezoelectricity in Polyvinylidenefluoride and Its Co-Polymers.

DTIC Science & Technology

1980-01-01

OF THIS PAOE(3tn Dea afm 20. Contd. It is possible that space charges are also present in the’film. However, the distribution of space charges in the...the discontinuities so that space charge effects may cause field perturbations. On the other hand, the corona charging procedure may drive ions into...trapped space charge effects; (iv) tunnelling of charge from the electrodes to empty traps; (v) hopping of charge carriers through localized states. The

Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations

NASA Astrophysics Data System (ADS)

Sagui, Celeste; Pedersen, Lee G.; Darden, Thomas A.

2004-01-01

The accurate simulation of biologically active macromolecules faces serious limitations that originate in the treatment of electrostatics in the empirical force fields. The current use of "partial charges" is a significant source of errors, since these vary widely with different conformations. By contrast, the molecular electrostatic potential (MEP) obtained through the use of a distributed multipole moment description, has been shown to converge to the quantum MEP outside the van der Waals surface, when higher order multipoles are used. However, in spite of the considerable improvement to the representation of the electronic cloud, higher order multipoles are not part of current classical biomolecular force fields due to the excessive computational cost. In this paper we present an efficient formalism for the treatment of higher order multipoles in Cartesian tensor formalism. The Ewald "direct sum" is evaluated through a McMurchie-Davidson formalism [L. McMurchie and E. Davidson, J. Comput. Phys. 26, 218 (1978)]. The "reciprocal sum" has been implemented in three different ways: using an Ewald scheme, a particle mesh Ewald (PME) method, and a multigrid-based approach. We find that even though the use of the McMurchie-Davidson formalism considerably reduces the cost of the calculation with respect to the standard matrix implementation of multipole interactions, the calculation in direct space remains expensive. When most of the calculation is moved to reciprocal space via the PME method, the cost of a calculation where all multipolar interactions (up to hexadecapole-hexadecapole) are included is only about 8.5 times more expensive than a regular AMBER 7 [D. A. Pearlman et al., Comput. Phys. Commun. 91, 1 (1995)] implementation with only charge-charge interactions. The multigrid implementation is slower but shows very promising results for parallelization. It provides a natural way to interface with continuous, Gaussian-based electrostatics in the future. It is hoped that this new formalism will facilitate the systematic implementation of higher order multipoles in classical biomolecular force fields.

A comparative study of space radiation organ doses and associated cancer risks using PHITS and HZETRN.

PubMed

Bahadori, Amir A; Sato, Tatsuhiko; Slaba, Tony C; Shavers, Mark R; Semones, Edward J; Van Baalen, Mary; Bolch, Wesley E

2013-10-21

NASA currently uses one-dimensional deterministic transport to generate values of the organ dose equivalent needed to calculate stochastic radiation risk following crew space exposures. In this study, organ absorbed doses and dose equivalents are calculated for 50th percentile male and female astronaut phantoms using both the NASA High Charge and Energy Transport Code to perform one-dimensional deterministic transport and the Particle and Heavy Ion Transport Code System to perform three-dimensional Monte Carlo transport. Two measures of radiation risk, effective dose and risk of exposure-induced death (REID) are calculated using the organ dose equivalents resulting from the two methods of radiation transport. For the space radiation environments and simplified shielding configurations considered, small differences (<8%) in the effective dose and REID are found. However, for the galactic cosmic ray (GCR) boundary condition, compensating errors are observed, indicating that comparisons between the integral measurements of complex radiation environments and code calculations can be misleading. Code-to-code benchmarks allow for the comparison of differential quantities, such as secondary particle differential fluence, to provide insight into differences observed in integral quantities for particular components of the GCR spectrum.

A comparative study of space radiation organ doses and associated cancer risks using PHITS and HZETRN

NASA Astrophysics Data System (ADS)

Bahadori, Amir A.; Sato, Tatsuhiko; Slaba, Tony C.; Shavers, Mark R.; Semones, Edward J.; Van Baalen, Mary; Bolch, Wesley E.

2013-10-01

NASA currently uses one-dimensional deterministic transport to generate values of the organ dose equivalent needed to calculate stochastic radiation risk following crew space exposures. In this study, organ absorbed doses and dose equivalents are calculated for 50th percentile male and female astronaut phantoms using both the NASA High Charge and Energy Transport Code to perform one-dimensional deterministic transport and the Particle and Heavy Ion Transport Code System to perform three-dimensional Monte Carlo transport. Two measures of radiation risk, effective dose and risk of exposure-induced death (REID) are calculated using the organ dose equivalents resulting from the two methods of radiation transport. For the space radiation environments and simplified shielding configurations considered, small differences (<8%) in the effective dose and REID are found. However, for the galactic cosmic ray (GCR) boundary condition, compensating errors are observed, indicating that comparisons between the integral measurements of complex radiation environments and code calculations can be misleading. Code-to-code benchmarks allow for the comparison of differential quantities, such as secondary particle differential fluence, to provide insight into differences observed in integral quantities for particular components of the GCR spectrum.

A theory of the n-i-p silicon solar cell

NASA Technical Reports Server (NTRS)

Goradia, C.; Weinberg, I.; Baraona, C.

1981-01-01

A computer model has been developed, based on an analytical theory of the high base resistivity BSF n(+)(pi)p(+) or p(+)(nu)n(+) silicon solar cell. The model makes very few assumptions and accounts for nonuniform optical generation, generation and recombination in the junction space charge region, and bandgap narrowing in the heavily doped regions. The paper presents calculated results based on this model and compares them to available experimental data. Also discussed is radiation damage in high base resistivity n(+)(pi)p(+) space solar cells.

Lattice QCD results for the HVP contribution to the anomalous magnetic moments of leptons

NASA Astrophysics Data System (ADS)

2018-03-01

We present lattice QCD results by the Budapest-Marseille-Wuppertal (BMW) Collaboration for the leading-order contribution of the hadron vacuum polarization (LOHVP) to the anomalous magnetic moments of all charged leptons. Calculations are performed with u, d, s and c quarks at their physical masses, in volumes of linear extent larger than 6 fm, and at six values of the lattice spacing, allowing for controlled continuum extrapolations. All connected and disconnected contributions are calculated for not only the muon but also the electron and tau anomalous magnetic moments. Systematic uncertainties are thoroughly discussed and comparisons with other calculations and phenomenological estimates are made.

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

PubMed

Chen, Hung-Cheng; Hsu, Chao-Ping

2005-12-29

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

Stationarity conditions for physicochemical processes in the interior ballistics of a gun

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

Lipanov, A.M.

1995-09-01

An original method is proposed for ensuring time-invariant (stationary) interior ballistic parameters in the postprojectile space of a gun barrel. Stationarity of the parameters is achieved by investing the solid-propellant charge with highly original structures that produce the required pressure condition and linear growth of the projectile velocity. Simple relations are obtained for calculating the principal characteristics.

Beam characterization by wavefront sensor

DOEpatents

Neal, D.R.; Alford, W.J.; Gruetzner, J.K.

1999-08-10

An apparatus and method are disclosed for characterizing an energy beam (such as a laser) with a two-dimensional wavefront sensor, such as a Shack-Hartmann lenslet array. The sensor measures wavefront slope and irradiance of the beam at a single point on the beam and calculates a space-beamwidth product. A detector array such as a charge coupled device camera is preferably employed. 21 figs.

Failures and anomalies attributed to spacecraft charging

NASA Technical Reports Server (NTRS)

Leach, R. D.; Alexander, M. B. (Editor)

1995-01-01

The effects of spacecraft charging can be very detrimental to electronic systems utilized in space missions. Assuring that subsystems and systems are protected against charging is an important engineering function necessary to assure mission success. Spacecraft charging is expected to have a significant role in future space activities and programs. Objectives of this reference publication are to present a brief overview of spacecraft charging, to acquaint the reader with charging history, including illustrative cases of charging anomalies, and to introduce current spacecraft charging prevention activities of the Electromagnetics and Environments Branch, Marshall Space Flight Center (MSFC), National Aeronautics and Space Administration (NASA).

Electron cooling of a bunched ion beam in a storage ring

NASA Astrophysics Data System (ADS)

Zhao, He; Mao, Lijun; Yang, Jiancheng; Xia, Jiawen; Yang, Xiaodong; Li, Jie; Tang, Meitang; Shen, Guodong; Ma, Xiaoming; Wu, Bo; Wang, Geng; Ruan, Shuang; Wang, Kedong; Dong, Ziqiang

2018-02-01

A combination of electron cooling and rf system is an effective method to compress the beam bunch length in storage rings. A simulation code based on multiparticle tracking was developed to calculate the bunched ion beam cooling process, in which the electron cooling, intrabeam scattering (IBS), ion beam space-charge field, transverse and synchrotron motion are considered. Meanwhile, bunched ion beam cooling experiments have been carried out in the main cooling storage ring (CSRm) of the Heavy Ion Research Facility in Lanzhou, to investigate the minimum bunch length obtained by the cooling method, and study the dependence of the minimum bunch length on beam and machine parameters. The experiments show comparable results to those from simulation. Based on these simulations and experiments, we established an analytical model to describe the limitation of the bunch length of the cooled ion beam. It is observed that the IBS effect is dominant for low intensity beams, and the space-charge effect is much more important for high intensity beams. Moreover, the particles will not be bunched for much higher intensity beam. The experimental results in CSRm show a good agreement with the analytical model in the IBS dominated regime. The simulation work offers us comparable results to those from the analytical model both in IBS dominated and space-charge dominated regimes.

Space charge effect in spectrometers of ion mobility increment with cylindrical drift chamber.

PubMed

Elistratov, A A; Sherbakov, L A

2007-01-01

We have amplified the model for the drift of ions under a non-uniform high-frequency electric field by taking space charge effect into account. By this means, we have investigated the effect of space charge on the dynamics of a single type of ions in a spectrometer of ion mobility increment with a cylindrical drift chamber. The counteraction of the space charge effect and the focusing effect is investigated. The output ion current saturation caused by the effect of the space charge is observed. The shape of the ion peak taking into consideration the space charge effect has been obtained. We show that the effect of the space charge is sufficient for the relative ion density greater than 10 ppt by order of magnitude (for a cylindrical geometry spectrometer with typical parameters).

Détermination des densités de charge d'espace dans les isolants solides par la méthode de l'onde thermique

NASA Astrophysics Data System (ADS)

Toureille, A.; Reboul, J.-P.; Merle, P.

1991-01-01

A non-destructive method for the measurement of space charge densities in solid insulating materials is described. This method called “ the thermal step technique ” is concerned with the diffusion of a step of heat applied to one side of the sample and with the resulting nonuniform thermal expansion. From the solution of the equation of heat, we have set up the relations between the measured current and the space charge densities. The deconvolution procedure leading to these charge densities is presented. Some results obtained with this method on XLPE and polypropylene slabs are given. Une nouvelle méthode non destructive, pour la mesure des densités de charges d'espace dans les isolants solides, est décrite. Cette méthode, dite de “ l'onde thermique ” est basée sur la diffusion d'un front de chaleur appliqué à une des faces de l'éprouvette et sur la dilatation non uniforme qui en résulte. A partir de la résolution de l'équation de la chaleur, nous avons établi les relations entre le courant mesuré et les densités de charges. Nous indiquons ensuite un procédé de déconvolution permettant de calculer ces densités de charge. Quelques résultats obtenus par cette méthode, sur des plaques de polyéthylène réticulé et polypropylène sont donnés.

Electric field mill network products to improve detection of the lightning hazard

NASA Technical Reports Server (NTRS)

Maier, Launa M.

1987-01-01

An electric field mill network has been used at Kennedy Space Center for over 10 years as part of the thunderstorm detection system. Several algorithms are currently available to improve the informational output of the electric field mill data. The charge distributions of roughly 50 percent of all lightning can be modeled as if they reduced the charged cloud by a point charge or a point dipole. Using these models, the spatial differences in the lightning induced electric field changes, and a least squares algorithm to obtain an optimum solution, the three-dimensional locations of the lightning charge centers can be located. During the lifetime of a thunderstorm, dynamically induced charging, modeled as a current source, can be located spatially with measurements of Maxwell current density. The electric field mills can be used to calculate the Maxwell current density at times when it is equal to the displacement current density. These improvements will produce more accurate assessments of the potential electrical activity, identify active cells, and forecast thunderstorm termination.

Plasma Deflection Test Setup for E-Sail Propulsion Concept

NASA Technical Reports Server (NTRS)

Andersen, Allen; Vaughn, Jason; Schneider, Todd; Wright, Ken

2016-01-01

The Electronic Sail or E-Sail is a novel propulsion concept based on momentum exchange between fast solar wind protons and the plasma sheath of long positively charged conductors comprising the E-Sail. The effective sail area increases with decreasing plasma density allowing an E-Sail craft to continue to accelerate at predicted ranges well beyond the capabilities of existing electronic or chemical propulsion spacecraft. While negatively charged conductors in plasmas have been extensively studied and flown, the interaction between plasma and a positively charged conductor is not well studied. We present a plasma deflection test method using a differential ion flux probe (DIFP). The DIFP measures the angle and energy of incident ions. The plasma sheath around a charged body can measured by comparing the angular distribution of ions with and without a positively charged test body. These test results will be used to evaluate numerical calculations of expected thrust per unit length of conductor in the solar wind plasma. This work was supported by a NASA Space Technology Research Fellowship.

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

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

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

Applications of the microdosimetric function implemented in the macroscopic particle transport simulation code PHITS.

PubMed

Sato, Tatsuhiko; Watanabe, Ritsuko; Sihver, Lembit; Niita, Koji

2012-01-01

Microdosimetric quantities such as lineal energy are generally considered to be better indices than linear energy transfer (LET) for expressing the relative biological effectiveness (RBE) of high charge and energy particles. To calculate their probability densities (PD) in macroscopic matter, it is necessary to integrate microdosimetric tools such as track-structure simulation codes with macroscopic particle transport simulation codes. As an integration approach, the mathematical model for calculating the PD of microdosimetric quantities developed based on track-structure simulations was incorporated into the macroscopic particle transport simulation code PHITS (Particle and Heavy Ion Transport code System). The improved PHITS enables the PD in macroscopic matter to be calculated within a reasonable computation time, while taking their stochastic nature into account. The microdosimetric function of PHITS was applied to biological dose estimation for charged-particle therapy and risk estimation for astronauts. The former application was performed in combination with the microdosimetric kinetic model, while the latter employed the radiation quality factor expressed as a function of lineal energy. Owing to the unique features of the microdosimetric function, the improved PHITS has the potential to establish more sophisticated systems for radiological protection in space as well as for the treatment planning of charged-particle therapy.

Obtaining the porewater composition of a clay rock by modeling the in- and out-diffusion of anions and cations from an in-situ experiment.

PubMed

Appelo, C A J; Vinsot, A; Mettler, S; Wechner, S

2008-10-23

A borehole in the Callovo-Oxfordian clay rock in ANDRA's underground research facility was sampled during 1 year and chemically analyzed. Diffusion between porewater and the borehole solution resulted in concentration changes which were modeled with PHREEQC's multicomponent diffusion module. In the model, the clay rock's pore space is divided in free porewater (electrically neutral) and diffuse double layer water (devoid of anions). Diffusion is calculated separately for the two domains, and individually for all the solute species while a zero-charge flux is maintained. We explain how the finite difference formulas for radial diffusion can be translated into mixing factors for solutions. Operator splitting is used to calculate advective flow and chemical reactions such as ion exchange and calcite dissolution and precipitation. The ion exchange reaction is formulated in the form of surface complexation, which allows distributing charge over the fixed sites and the diffuse double layer. The charge distribution affects pH when calcite dissolves, and modeling of the experimental data shows that about 7% of the cation exchange capacity resides in the diffuse double layer. The model calculates the observed concentration changes very well and provides an estimate of the pristine porewater composition in the clay rock.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

The influence of space charge shielding on dielectric multipactor

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

Chang, C.; Liu, G. Z.; Tang, C. X.

2009-05-15

A model of space charge influenced by multipactor electrons and plasma has been established. The positive space charge potential/field for vacuum dielectric multipactor is analytically studied. After considering the plasma, the positive space charge field is further shielded, and multipactor saturates at higher surface accumulated field, compared with that for only considering multipactor electrons. The negative space charge potential/field for dielectric breakdown at high pressure is analyzed. It is found that the negative potential can be nonmonotonously varied, forming a minimum potential well.

The role of volume charging of dielectrics in the occurrence of electrostatic discharges on spacecraft

NASA Astrophysics Data System (ADS)

Chirskaia, Natalia; Novikov, Lev; Voronina, Ekaterina

2016-07-01

Most recent works consider the occurrence of electrostatic discharges (ESD) on the surface of the spacecraft due to spacecraft charging as a consequence of its surface interaction with the surrounding space plasma and solar radiation [1]. At the same time, low-orbit spacecraft are simultaneously exposed to the hot magnetospheric plasma with the typical energies of the particles ~ 0.1 - 50 keV and to the particles of the Earth radiation belts (ERB) with a typical energy in the range of 0.1-10 MeV. Electrons of ERB with these energies penetrate into spacecraft dielectrics on the order of a few millimeters in depth and create an embedded charge with their own electric field. It has been shown in a number of papers that exactly a volume charge of the electrons of ERB can be the cause of ESD on spacecraft [2,3]. In this work we present the results of calculation of the dose rate and, correspondingly, the radiation conductivity in a typical spacecraft dielectrics, arising under the action of the hot magnetospheric plasma and electrons of ERB. Using software packages based on Monte Carlo methods and on the solution of equations of charge transport in spacecraft dielectrics, it is shown that in a number of areas of the Earth's magnetosphere the ESD can occur under the action of the ERB electrons. The results of present work can provide a basis for creation of the standard, characterizing the emergence of ESR on spacecraft due to volume charging of dielectrics and describing the methods of laboratory tests of spacecraft dielectrics. L.S. Novikov, A.A. Makletsov, and V.V. Sinolits, Comparison of Coulomb-2, NASCAP-2K, MUSCAT and SPIS codes for geosynchronous spacecraft charging, Advances in Space Research, 2016, V. 57, Is. 2, pp. 671-680. Wrenn G.L., Smith R.J.K. The ESD Threat to GEO Satellites: Empirical Models for Observed Effects Due to Both Surface and Internal Charging. Proc. ESA Symp. "Environment Modelling for Space-based Applications", ESTEC Noordwijk, The Netherlands, 1996, pp. 121-124. Paulmier, T., Dirassen, B., Arnaout, M., Payan, D., Balcon, N., Radiation-Induced Conductivity of Space Used Polymers Under High Energy Electron Irradiation, Plasma Science, IEEE Transactions, 2015, V. 43, No. 9, pp.2907-2914.

Isovector and isoscalar tensor charges of the nucleon from lattice QCD

DOE PAGES

Bhattacharya, Tanmoy; Cirigliano, Vincenzo; Cohen, Saul D.; ...

2015-11-01

Here, we present results for the isovector and flavor diagonal tensor charges g u–d T, g u T, g d T, and g s T needed to probe novel tensor interactions at the TeV scale in neutron and nuclear β-decays and the contribution of the quark electric dipole moment (EDM) to the neutron EDM. The lattice QCD calculations were done using nine ensembles of gauge configurations generated by the MILC collaboration using the HISQ action with 2+1+1 dynamical flavors. These ensembles span three lattice spacings a ≈ 0.06, 0.09 and 0.12 fm and three quark masses corresponding to the pionmore » masses M π ≈ 130, 220 and 310 MeV. Using estimates from these ensembles, we quantify all systematic uncertainties and perform a simultaneous extrapolation in the lattice spacing, volume and light quark masses for the connected contributions. The final estimates of the connected nucleon (proton) tensor charge for the isovector combination is g u–d T = 1.020(76) in the MS¯ scheme at 2 GeV. The additional disconnected quark loop contributions needed for the flavor-diagonal matrix elements are calculated using a stochastic estimator employing the truncated solver method with the all-mode-averaging technique. We find that the size of the disconnected contribution is smaller than the statistical error in the connected contribution. This allows us to bound the disconnected contribution and include it as an additional uncertainty in the flavor-diagonal charges. After a continuum extrapolation, we find g u T = 0.774(66), g d T = –0.233(28) and g u+d T = 0.541(67). The strangeness tensor charge, that can make a significant contribution to the neutron EDM due to the large ratio m s/m u,d, is g s T = 0.008(9) in the continuum limit.« less

Benchmark study for charge deposition by high energy electrons in thick slabs

NASA Technical Reports Server (NTRS)

Jun, I.

2002-01-01

The charge deposition profiles created when highenergy (1, 10, and 100 MeV) electrons impinge ona thick slab of elemental aluminum, copper, andtungsten are presented in this paper. The chargedeposition profiles were computed using existing representative Monte Carlo codes: TIGER3.0 (1D module of ITS3.0) and MCNP version 4B. The results showed that TIGER3.0 and MCNP4B agree very well (within 20% of each other) in the majority of the problem geometry. The TIGER results were considered to be accurate based on previous studies. Thus, it was demonstrated that MCNP, with its powerful geometry capability and flexible source and tally options, could be used in calculations of electron charging in high energy electron-rich space radiation environments.

Relativistic Collisions of Highly-Charged Ions

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

Ionescu, Dorin; Belkacem, Ali

1998-11-19

The physics of elementary atomic processes in relativistic collisions between highly-charged ions and atoms or other ions is briefly discussed, and some recent theoretical and experimental results in this field are summarized. They include excitation, capture, ionization, and electron-positron pair creation. The numerical solution of the two-center Dirac equation in momentum space is shown to be a powerful nonperturbative method for describing atomic processes in relativistic collisions involving heavy and highly-charged ions. By propagating negative-energy wave packets in time the evolution of the QED vacuum around heavy ions in relativistic motion is investigated. Recent results obtained from numerical calculations usingmore » massively parallel processing on the Cray-T3E supercomputer of the National Energy Research Scientific Computer Center (NERSC) at Berkeley National Laboratory are presented.« less

A model and simulation of fast space charge pulses in polymers

NASA Astrophysics Data System (ADS)

Lv, Zepeng; Rowland, Simon M.; Wu, Kai

2017-11-01

The transport of space charge packets across polyethylene and epoxy resin in high electric fields has been characterized as fast or slow depending on packet mobility. Several explanations for the formation and transport of slow space charge packets have been proposed, but the origins of fast space charge pulses, with mobilities above 10-11 m2 V-1 s-1, are unclear. In one suggested model, it is assumed that the formation of fast charge pulses is due to discontinuous electromechanical compression and charge injection at the electrode-insulation interface, and their transport is related to corresponding relaxation processes. In that model, charges travel as a pulse because of group polarization. This paper provides an alternative model based on the reduction of charge carrier activation energy due to charge density triggered polymer chain movement and subsequent chain relaxation times. The generation and transport of fast charge pulses are readily simulated by a bipolar charge transport model with three additional parameters: reduced activation energy, charge density threshold, and chain relaxation time. Such a model is shown to reproduce key features of fast space charge pulses including speed, duration, repetition rate and pulse size. This model provides the basis for a deep understanding of the physical origins of fast space charge pulses in polymers.

Spacecraft Charging and Auroral Boundary Predictions in Low Earth Orbit

NASA Technical Reports Server (NTRS)

Minow, Joseph I.

2016-01-01

Auroral charging of spacecraft is an important class of space weather impacts on technological systems in low Earth orbit. In order for space weather models to accurately specify auroral charging environments, they must provide the appropriate plasma environment characteristics responsible for charging. Improvements in operational space weather prediction capabilities relevant to charging must be tested against charging observations.

Current collection from an unmagnetized plasma: A tutorial

NASA Technical Reports Server (NTRS)

Whipple, Elden C.

1990-01-01

The current collected by a body in an unmagnetized plasma depends in general on: (1) the properties of the plasma; (2) the properties of the body; and (3) the properties of any neutral species that are present. The important plasma properties are the velocity distributions of the plasma particles at a location remote from the body (at infinity), and the Debye length which determines the importance of plasma space charge effects. The important body properties are its surface characteristics, namely the conductivity and secondary yield coefficients. The neutral species affect the current through collisions which impede the flow of current and possibly through ionization of the neutrals which can enhance the current. The technique for calculating the current collected by a body in a plasma is reviewed with special attention given to the distinction between orbit limited and space charge limited regimes, the asymptotic variation of the potential with distance from a body, and the concept of a sheath.

Lithium-Ion Technology for Aerospace Applications- Advancing Battery Management Electronics

NASA Astrophysics Data System (ADS)

Gitzendanner, R.; Jones, E.; Deory, C.; Carmen, D.

2005-05-01

Lithium-ion technology offers a unique, weight and volume saving, solution to the power storage needs of space applications. With higher energy and power densities than conventional technologies, such as Nickel-Hydrogen (Ni-H) and Nickel/Cadmium (Ni- Cd), and comparable cycle life and reliability, Lithium-ion technology is gaining interest in many space applications. As the demand for Lithium-ion batteries with high reliability and long life increases, the need for battery management electronics, including individual cell balancing and monitoring, becomes apparent. With onboard electronics, the cells are monitored individually, and are protected from over charge or over discharge by way of integral protection circuitry. State of Charge, State of Health and other useful telemetry can also be calculated by the integrated electronics and reported to the application. Lab-based, and real-life, testing and use of these battery systems has shown the advantages of an integrated electronics package.

Space charge dosimeters for extremely low power measurements of radiation in shipping containers

DOEpatents

Britton, Jr., Charles L.; Buckner, Mark A [Oak Ridge, TN; Hanson, Gregory R [Clinton, TN; Bryan, William L [Knoxville, TN

2011-05-03

Methods and apparatus are described for space charge dosimeters for extremely low power measurements of radiation in shipping containers. A method includes insitu polling a suite of passive integrating ionizing radiation sensors including reading-out dosimetric data from a first passive integrating ionizing radiation sensor and a second passive integrating ionizing radiation sensor, where the first passive integrating ionizing radiation sensor and the second passive integrating ionizing radiation sensor remain situated where the dosimetric data was integrated while reading-out. Another method includes arranging a plurality of ionizing radiation sensors in a spatially dispersed array; determining a relative position of each of the plurality of ionizing radiation sensors to define a volume of interest; collecting ionizing radiation data from at least a subset of the plurality of ionizing radiation sensors; and triggering an alarm condition when a dose level of an ionizing radiation source is calculated to exceed a threshold.

Space charge dosimeters for extremely low power measurements of radiation in shipping containers

DOEpatents

Britton, Jr; Charles, L [Alcoa, TN; Buckner, Mark A [Oak Ridge, TN; Hanson, Gregory R [Clinton, TN; Bryan, William L [Knoxville, TN

2011-04-26

Methods and apparatus are described for space charge dosimeters for extremely low power measurements of radiation in shipping containers. A method includes in situ polling a suite of passive integrating ionizing radiation sensors including reading-out dosimetric data from a first passive integrating ionizing radiation sensor and a second passive integrating ionizing radiation sensor, where the first passive integrating ionizing radiation sensor and the second passive integrating ionizing radiation sensor remain situated where the dosimetric data was integrated while reading-out. Another method includes arranging a plurality of ionizing radiation sensors in a spatially dispersed array; determining a relative position of each of the plurality of ionizing radiation sensors to define a volume of interest; collecting ionizing radiation data from at least a subset of the plurality of ionizing radiation sensors; and triggering an alarm condition when a dose level of an ionizing radiation source is calculated to exceed a threshold.

Electron Waiting Times in Mesoscopic Conductors

NASA Astrophysics Data System (ADS)

Albert, Mathias; Haack, Géraldine; Flindt, Christian; Büttiker, Markus

2012-05-01

Electron transport in mesoscopic conductors has traditionally involved investigations of the mean current and the fluctuations of the current. A complementary view on charge transport is provided by the distribution of waiting times between charge carriers, but a proper theoretical framework for coherent electronic systems has so far been lacking. Here we develop a quantum theory of electron waiting times in mesoscopic conductors expressed by a compact determinant formula. We illustrate our methodology by calculating the waiting time distribution for a quantum point contact and find a crossover from Wigner-Dyson statistics at full transmission to Poisson statistics close to pinch-off. Even when the low-frequency transport is noiseless, the electrons are not equally spaced in time due to their inherent wave nature. We discuss the implications for renewal theory in mesoscopic systems and point out several analogies with level spacing statistics and random matrix theory.

Two particle model for studying the effects of space-charge force on strong head-tail instabilities

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

Chin, Yong Ho; Chao, Alexander Wu; Blaskiewicz, Michael M.

In this paper, we present a new two particle model for studying the strong head-tail instabilities in the presence of the space-charge force. It is a simple expansion of the well-known two particle model for strong head-tail instability and is still analytically solvable. No chromaticity effect is included. It leads to a formula for the growth rate as a function of the two dimensionless parameters: the space-charge tune shift parameter (normalized by the synchrotron tune) and the wakefield strength, Upsilon. The three-dimensional contour plot of the growth rate as a function of those two dimensionless parameters reveals stopband structures. Manymore » simulation results generally indicate that a strong head-tail instability can be damped by a weak space-charge force, but the beam becomes unstable again when the space-charge force is further increased. The new two particle model indicates a similar behavior. In weak space-charge regions, additional tune shifts by the space-charge force dissolve the mode coupling. As the space-charge force is increased, they conversely restore the mode coupling, but then a further increase of the space-charge force decouples the modes again. Lastly, this mode coupling/decoupling behavior creates the stopband structures.« less

Two particle model for studying the effects of space-charge force on strong head-tail instabilities

DOE PAGES

Chin, Yong Ho; Chao, Alexander Wu; Blaskiewicz, Michael M.

2016-01-19

In this paper, we present a new two particle model for studying the strong head-tail instabilities in the presence of the space-charge force. It is a simple expansion of the well-known two particle model for strong head-tail instability and is still analytically solvable. No chromaticity effect is included. It leads to a formula for the growth rate as a function of the two dimensionless parameters: the space-charge tune shift parameter (normalized by the synchrotron tune) and the wakefield strength, Upsilon. The three-dimensional contour plot of the growth rate as a function of those two dimensionless parameters reveals stopband structures. Manymore » simulation results generally indicate that a strong head-tail instability can be damped by a weak space-charge force, but the beam becomes unstable again when the space-charge force is further increased. The new two particle model indicates a similar behavior. In weak space-charge regions, additional tune shifts by the space-charge force dissolve the mode coupling. As the space-charge force is increased, they conversely restore the mode coupling, but then a further increase of the space-charge force decouples the modes again. Lastly, this mode coupling/decoupling behavior creates the stopband structures.« less

Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach.

PubMed

Ghosh, Sandip; Mukherjee, Saikat; Mukherjee, Bijit; Mandal, Souvik; Sharma, Rahul; Chaudhury, Pinaki; Adhikari, Satrajit

2017-08-21

The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H 3 + system (1 1 A ' , 2 1 A ' , and 3 1 A ' ) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D + + H 2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H 3 + . We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H 2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

Paving the way to nanoionics: atomic origin of barriers for ionic transport through interfaces.

PubMed

Frechero, M A; Rocci, M; Sánchez-Santolino, G; Kumar, Amit; Salafranca, J; Schmidt, Rainer; Díaz-Guillén, M R; Durá, O J; Rivera-Calzada, A; Mishra, R; Jesse, Stephen; Pantelides, S T; Kalinin, Sergei V; Varela, M; Pennycook, S J; Santamaria, J; Leon, C

2015-12-17

The blocking of ion transport at interfaces strongly limits the performance of electrochemical nanodevices for energy applications. The barrier is believed to arise from space-charge regions generated by mobile ions by analogy to semiconductor junctions. Here we show that something different is at play by studying ion transport in a bicrystal of yttria (9% mol) stabilized zirconia (YSZ), an emblematic oxide ion conductor. Aberration-corrected scanning transmission electron microscopy (STEM) provides structure and composition at atomic resolution, with the sensitivity to directly reveal the oxygen ion profile. We find that Y segregates to the grain boundary at Zr sites, together with a depletion of oxygen that is confined to a small length scale of around 0.5 nm. Contrary to the main thesis of the space-charge model, there exists no evidence of a long-range O vacancy depletion layer. Combining ion transport measurements across a single grain boundary by nanoscale electrochemical strain microscopy (ESM), broadband dielectric spectroscopy measurements, and density functional calculations, we show that grain-boundary-induced electronic states act as acceptors, resulting in a negatively charged core. Besides the possible effect of the modified chemical bonding, this negative charge gives rise to an additional barrier for ion transport at the grain boundary.

Paving the way to nanoionics: Atomic origin of barriers for ionic transport through interfaces

DOE PAGES

Frechero, M. A.; Rocci, M.; Sanchez-Santolino, G.; ...

2015-12-17

The blocking of ion transport at interfaces strongly limits the performance of electrochemical nanodevices for energy applications. The barrier is believed to arise from space-charge regions generated by mobile ions by analogy to semiconductor junctions. Here we show that something different is at play by studying ion transport in a bicrystal of yttria (9% mol) stabilized zirconia (YSZ), an emblematic oxide ion conductor. Aberration-corrected scanning transmission electron microscopy (STEM) provides structure and composition at atomic resolution, with the sensitivity to directly reveal the oxygen ion profile. We find that Y segregates to the grain boundary at Zr sites, together withmore » a depletion of oxygen that is confined to a small length scale of around 0.5 nm. Contrary to the main thesis of the space-charge model, there exists no evidence of a long-range O vacancy depletion layer. Combining ion transport measurements across a single grain boundary by nanoscale electrochemical strain microscopy (ESM), broadband dielectric spectroscopy measurements, and density functional calculations, we show that grain-boundary-induced electronic states act as acceptors, resulting in a negatively charged core. In conclusion, besides the possible effect of the modified chemical bonding, this negative charge gives rise to an additional barrier for ion transport at the grain boundary.« less

Self-consistent Simulation of Microparticle and Ion Wakefield Configuration

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Transport of Charged Particles in Turbulent Magnetic Fields

NASA Astrophysics Data System (ADS)

Parashar, T.; Subedi, P.; Sonsrettee, W.; Blasi, P.; Ruffolo, D. J.; Matthaeus, W. H.; Montgomery, D.; Chuychai, P.; Dmitruk, P.; Wan, M.; Chhiber, R.

2017-12-01

Magnetic fields permeate the Universe. They are found in planets, stars, galaxies, and the intergalactic medium. The magnetic field found in these astrophysical systems are usually chaotic, disordered, and turbulent. The investigation of the transport of cosmic rays in magnetic turbulence is a subject of considerable interest. One of the important aspects of cosmic ray transport is to understand their diffusive behavior and to calculate the diffusion coefficient in the presence of these turbulent fields. Research has most frequently concentrated on determining the diffusion coefficient in the presence of a mean magnetic field. Here, we will particularly focus on calculating diffusion coefficients of charged particles and magnetic field lines in a fully three-dimensional isotropic turbulent magnetic field with no mean field, which may be pertinent to many astrophysical situations. For charged particles in isotropic turbulence we identify different ranges of particle energy depending upon the ratio of the Larmor radius of the charged particle to the characteristic outer length scale of the turbulence. Different theoretical models are proposed to calculate the diffusion coefficient, each applicable to a distinct range of particle energies. The theoretical ideas are tested against results of detailed numerical experiments using Monte-Carlo simulations of particle propagation in stochastic magnetic fields. We also discuss two different methods of generating random magnetic field to study charged particle propagation using numerical simulation. One method is the usual way of generating random fields with a specified power law in wavenumber space, using Gaussian random variables. Turbulence, however, is non-Gaussian, with variability that comes in bursts called intermittency. We therefore devise a way to generate synthetic intermittent fields which have many properties of realistic turbulence. Possible applications of such synthetically generated intermittent fields are discussed.

Enzyme/non-enzyme discrimination and prediction of enzyme active site location using charge-based methods.

PubMed

Bate, Paul; Warwicker, Jim

2004-07-02

Calculations of charge interactions complement analysis of a characterised active site, rationalising pH-dependence of activity and transition state stabilisation. Prediction of active site location through large DeltapK(a)s or electrostatic strain is relevant for structural genomics. We report a study of ionisable groups in a set of 20 enzymes, finding that false positives obscure predictive potential. In a larger set of 156 enzymes, peaks in solvent-space electrostatic properties are calculated. Both electric field and potential match well to active site location. The best correlation is found with electrostatic potential calculated from uniform charge density over enzyme volume, rather than from assignment of a standard atom-specific charge set. Studying a shell around each molecule, for 77% of enzymes the potential peak is within that 5% of the shell closest to the active site centre, and 86% within 10%. Active site identification by largest cleft, also with projection onto a shell, gives 58% of enzymes for which the centre of the largest cleft lies within 5% of the active site, and 70% within 10%. Dielectric boundary conditions emphasise clefts in the uniform charge density method, which is suited to recognition of binding pockets embedded within larger clefts. The variation of peak potential with distance from active site, and comparison between enzyme and non-enzyme sets, gives an optimal threshold distinguishing enzyme from non-enzyme. We find that 87% of the enzyme set exceeds the threshold as compared to 29% of the non-enzyme set. Enzyme/non-enzyme homologues, "structural genomics" annotated proteins and catalytic/non-catalytic RNAs are studied in this context.

Coherent (photon) vs incoherent (current) detection of multidimensional optical signals from single molecules in open junctions

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

Agarwalla, Bijay Kumar; Hua, Weijie; Zhang, Yu

2015-06-07

The nonlinear optical response of a current-carrying single molecule coupled to two metal leads and driven by a sequence of impulsive optical pulses with controllable phases and time delays is calculated. Coherent (stimulated, heterodyne) detection of photons and incoherent detection of the optically induced current are compared. Using a diagrammatic Liouville space superoperator formalism, the signals are recast in terms of molecular correlation functions which are then expanded in the many-body molecular states. Two dimensional signals in benzene-1,4-dithiol molecule show cross peaks involving charged states. The correlation between optical and charge current signal is also observed.

Measurements of the neutron dose and energy spectrum on the International Space Station during expeditions ISS-16 to ISS-21.

PubMed

Smith, M B; Akatov, Yu; Andrews, H R; Arkhangelsky, V; Chernykh, I V; Ing, H; Khoshooniy, N; Lewis, B J; Machrafi, R; Nikolaev, I; Romanenko, R Y; Shurshakov, V; Thirsk, R B; Tomi, L

2013-01-01

As part of the international Matroshka-R and Radi-N experiments, bubble detectors have been used on board the ISS in order to characterise the neutron dose and the energy spectrum of neutrons. Experiments using bubble dosemeters inside a tissue-equivalent phantom were performed during the ISS-16, ISS-18 and ISS-19 expeditions. During the ISS-20 and ISS-21 missions, the bubble dosemeters were supplemented by a bubble-detector spectrometer, a set of six detectors that was used to determine the neutron energy spectrum at various locations inside the ISS. The temperature-compensated spectrometer set used is the first to be developed specifically for space applications and its development is described in this paper. Results of the dose measurements indicate that the dose received at two different depths inside the phantom is not significantly different, suggesting that bubble detectors worn by a person provide an accurate reading of the dose received inside the body. The energy spectra measured using the spectrometer are in good agreement with previous measurements and do not show a strong dependence on the precise location inside the station. To aid the understanding of the bubble-detector response to charged particles in the space environment, calculations have been performed using a Monte-Carlo code, together with data collected on the ISS. These calculations indicate that charged particles contribute <2% to the bubble count on the ISS, and can therefore be considered as negligible for bubble-detector measurements in space.

Space Flows and Disturbances Due to Bodies in Motion Through the Magnetoplasma

NASA Astrophysics Data System (ADS)

Ponomarjov, Maxim G.

2000-10-01

In this paper a method is concerned which makes it possible to describe numerically and analytically the most famous structures in the non-equilibrium ionosphere, such as stratified and yacht sail like structures, flute jets, wakes and clouds. These problems are of practical interest in space sciences, astrophysics and in turbulence theory, and also of fundamental interest since they enable one to concentrate on the effects of the ambient electric and magnetic fields. Disturbances of charged particle flows due to the ambient flow interactions with bodies are simulated with taking into account the ambient magnetic field effect. The effects of interactions between solid surfaces and the flows was simulated by making use of an original image method. The flow disturbances were described by the Boltzmann equation. In the case of the ambient homogeneous magnetic field the Boltzmann equation is solved analytically. The case of diffuse reflection of particles by surface is considered in detail. The disturbances of charged particle concentration are calculated in 3D space. The contours of constant particle concentration obtained from numerical simulations illustrate the dynamics of developing stratifications and flute structures in charged particle jets and wakes under the ambient magnetic field effect. The basic goal of this paper is to present the method and to demonstate its possibility for simulations of turbulence, plasma jets, wakes and clouds in the ionosphere and Space when effects of electric and magnetic fields are taken into account.

Quantitative modeling of total ionizing dose reliability effects in device silicon dioxide layers

NASA Astrophysics Data System (ADS)

Rowsey, Nicole L.

The electrical breakdown of oxides and oxide/semiconductor interfaces is one of the main reasons for device failure in integrated circuits, especially devices under high-stress conditions. One high-stress environment of interest is the space environment. All electronics are vulnerable to ionizing radiation; any high-energy particle that passes through an insulating layer will deposit unwanted charge there, causing shifts in device characteristics. Designing electronics for use in space can be a challenge, because much more energetic radiation exits in space than on Earth, as there is no atmosphere in space to collide with, and thereby reduce the energy of, energetic particles. Although oxide charging due to ionizing radiation creates well-known changes in device characteristics, or total ionizing dose effects, it is still poorly-understood exactly how these changes come about. There are many theories that draw upon a large body of both experimental work and, more recently, quantum-mechanical first principles calculations at the molecular level. This work uses FLOODS, a 3D object-oriented device simulator with multi-physics capability, to investigate these theories, by simulating oxide degradation in realistic device geometries, and comparing the subsequent degradation in device characteristics to experimental measurements. The charge trapping and defect-modulated transport models developed and implemented here have resulted in the first quantitative account of the enhanced low-dose-rate sensitivity effect, and are applicable in a comprehensive range of hydrogen environments. Measurements show that devices exposed to ionizing radiation at high dose rates exhibit less degradation that those exposed at low dose rates. Furthermore, the observed trend differs depending on the amount of hydrogen available before, during, and after irradiation. It is therefore important to understand and take into account the effects of dose rate and hydrogen when developing accelerated testing procedures for devices which have been exposed to various levels of hydrogen during processing and packaging, and which must be deployed in the low-dose-rate space environment. Thus, this work represents a substantial increase in the state-of-the-art, since a quantitative model has not previously been available. The success of the model is due in great part to the use of first-principles calculations of defect and hydrogen bond energies. Vanderbilt collaborators provided the results of these calculations as input to the FLOODS simulations. Using these physical insights, a sensitivity analysis in FLOODS yielded insights into key controlling parameters.

Improving radiation hardness in space-based Charge-Coupled Devices through the narrowing of the charge transfer channel

NASA Astrophysics Data System (ADS)

Hall, D. J.; Skottfelt, J.; Soman, M. R.; Bush, N.; Holland, A.

2017-12-01

Charge-Coupled Devices (CCDs) have been the detector of choice for imaging and spectroscopy in space missions for several decades, such as those being used for the Euclid VIS instrument and baselined for the SMILE SXI. Despite the many positive properties of CCDs, such as the high quantum efficiency and low noise, when used in a space environment the detectors suffer damage from the often-harsh radiation environment. High energy particles can create defects in the silicon lattice which act to trap the signal electrons being transferred through the device, reducing the signal measured and effectively increasing the noise. We can reduce the impact of radiation on the devices through four key methods: increased radiation shielding, device design considerations, optimisation of operating conditions, and image correction. Here, we concentrate on device design operations, investigating the impact of narrowing the charge-transfer channel in the device with the aim of minimising the impact of traps during readout. Previous studies for the Euclid VIS instrument considered two devices, the e2v CCD204 and CCD273, the serial register of the former having a 50 μm channel and the latter having a 20 μm channel. The reduction in channel width was previously modelled to give an approximate 1.6× reduction in charge storage volume, verified experimentally to have a reduction in charge transfer inefficiency of 1.7×. The methods used to simulate the reduction approximated the charge cloud to a sharp-edged volume within which the probability of capture by traps was 100%. For high signals and slow readout speeds, this is a reasonable approximation. However, for low signals and higher readout speeds, the approximation falls short. Here we discuss a new method of simulating and calculating charge storage variations with device design changes, considering the absolute probability of capture across the pixel, bringing validity to all signal sizes and readout speeds. Using this method, we can optimise the device design to suffer minimum impact from radiation damage effects, here using detector development for the SMILE mission to demonstrate the process.

Scrape-off layer modeling with kinetic or diffusion description of charge-exchange atoms

NASA Astrophysics Data System (ADS)

Tokar, M. Z.

2016-12-01

Hydrogen isotope atoms, generated by charge-exchange (c-x) of neutral particles recycling from the first wall of a fusion reactor, are described either kinetically or in a diffusion approximation. In a one-dimensional (1-D) geometry, kinetic calculations are accelerated enormously by applying an approximate pass method for the assessment of integrals in the velocity space. This permits to perform an exhaustive comparison of calculations done with both approaches. The diffusion approximation is deduced directly from the velocity distribution function of c-x atoms in the limit of charge-exchanges with ions occurring much more frequently than ionization by electrons. The profiles across the flux surfaces of the plasma parameters averaged along the main part of the scrape-off layer (SOL), beyond the X-point and divertor regions, are calculated from the one-dimensional equations where parallel flows of charged particles and energy towards the divertor are taken into account as additional loss terms. It is demonstrated that the heat losses can be firmly estimated from the SOL averaged parameters only; for the particle loss the conditions in the divertor are of importance and the sensitivity of the results to the so-called "divertor impact factor" is investigated. The coupled 1-D models for neutral and charged species, with c-x atoms described either kinetically or in the diffusion approximation, are applied to assess the SOL conditions in a fusion reactor, with the input parameters from the European DEMO project. It is shown that the diffusion approximation provides practically the same profiles across the flux surfaces for the plasma density, electron, and ion temperatures, as those obtained with the kinetic description for c-x atoms. The main difference between the two approaches is observed in the characteristics of these species themselves. In particular, their energy flux onto the wall is underestimated in calculations with the diffusion approximation by 20 % - 30 % . This discrepancy can be significantly reduced if after the convergence of coupled plasma-neutral calculations, the final computation for c-x atoms is done kinetically.

The method for measuring the groove density of variable-line-space gratings with elimination of the eccentricity effect

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

Wang, Qingbo; Liu, Zhengkun, E-mail: zhkliu@ustc.edu.cn; Chen, Huoyao

2015-02-15

To eliminate the eccentricity effect, a new method for measuring the groove density of a variable-line-space grating was adapted. Based on grating equation, groove density is calculated by measuring the internal angles between zeroth-order and first-order diffracted light for two different wavelengths with the same angle of incidence. The measurement system mainly includes two laser sources, a phase plate, plane mirror, and charge coupled device. The measurement results of a variable-line-space grating demonstrate that the experiment data agree well with theoretical values, and the value of measurement error (ΔN/N) is less than 2.72 × 10{sup −4}.

Hypervelocity Impact Testing of International Space Station Meteoroid/Orbital Debris Shielding Using an Inhibited Shaped Charge Launcher

NASA Technical Reports Server (NTRS)

Kerr, Justin H.; Grosch, Donald

2001-01-01

Engineers at the NASA Johnson Space Center have conducted hypervelocity impact (HVI) performance evaluations of spacecraft meteoroid and orbital debris (M/OD) shields at velocities in excess of 7 km/s. The inhibited shaped charge launcher (ISCL), developed by the Southwest Research Institute, launches hollow, circular, cylindrical jet tips to approximately 11 km/s. Since traditional M/OD shield ballistic limit performance is defined as the diameter of sphere required to just perforate or spall a spacecraft pressure wall, engineers must decide how to compare ISCL derived data with those of the spherical impactor data set. Knowing the mass of the ISCL impactor, an equivalent sphere diameter may be calculated. This approach is conservative since ISCL jet tips are more damaging than equal mass spheres. A total of 12 tests were recently conducted at the Southwest Research Institute (SWRI) on International Space Station M/OD shields. Results of these tests are presented and compared to existing ballistic limit equations. Modification of these equations is suggested based on the results.

Combined effects of space charge and energetic disorder on photocurrent efficiency loss of field-dependent organic photovoltaic devices

NASA Astrophysics Data System (ADS)

Yoon, Sangcheol; Park, Byoungchoo; Hwang, Inchan

2015-11-01

The loss of photocurrent efficiency by space-charge effects in organic solar cells with energetic disorder was investigated to account for how energetic disorder incorporates space-charge effects, utilizing a drift-diffusion model with field-dependent charge-pair dissociation and suppressed bimolecular recombination. Energetic disorder, which induces the Poole-Frenkel behavior of charge carrier mobility, is known to decrease the mobility of charge carriers and thus reduces photovoltaic performance. We found that even if the mobilities are the same in the absence of space-charge effects, the degree of energetic disorder can be an additional parameter affecting photocurrent efficiency when space-charge effects occur. Introducing the field-dependence parameter that reflects the energetic disorder, the behavior of efficiency loss with energetic disorder can differ depending on which charge carrier is subject to energetic disorder. While the energetic disorder that is applied to higher-mobility charge carriers decreases photocurrent efficiency further, the efficiency loss can be suppressed when energetic disorder is applied to lower-mobility charge carriers.

Internal Structure of Charged Particles in a GRT Gravitational Model

NASA Astrophysics Data System (ADS)

Khlestkov, Yu. A.; Sukhanova, L. A.

2018-05-01

With the help of an exact solution of the Einstein and Maxwell equations, the internal structure of a multiply connected space of wormhole type with two unclosed static throats leading out of it into two parallel vacuum spaces or into one space is investigated in GRT for a free electric field and dust-like matter. The given geometry is considered as a particle-antiparticle pair with fundamental constants arising in the form of first integrals in the solution of the Cauchy problem - electric charges ±e of opposite sign in the throats and rest mass m0 - the total gravitational mass of the inner world of the particle in the throat. With the help of the energy conservation law, the unremovable rotation of the internal structure is included and the projection of the angular momentum of which onto the rotation axis is identified with the z-projection of the spin of the charged particle. The radius of 2-Gaussian curvature of the throat R* is identified with the charge radius of the particle, and the z-projection of the magnetic moment and the g-factor are found. The feasibility of the given gravitational model is confirmed by the found condition of independence of the spin quantum number of the electron and the proton s = 1/2 of the charge radius R* and the relativistic rest mass m* of the rotating throat, which is reliably confirmed experimentally, and also by the coincidence with high accuracy of the proton radius calculated in the model R*p = 0.8412·10-13 cm with the value of the proton charge radius obtained experimentally by measuring the Lamb shift on muonic hydrogen. The electron in the given model also turns out to be a structured particle with radius R*e = 3.8617·10-11 cm.

Theoretical Characterization of Charge Transport in Chromia (α-Cr2O3)

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

Iordanova, Nellie I.; Dupuis, Michel; Rosso, Kevin M.

2005-08-15

Transport of conduction electrons and holes through the lattice of ?-Cr2O3 (chromia) is modeled as a valence alternation of chromium cations using ab initio electronic structure calculations and electron transfer theory. In the context of the small polaron model, a cluster approach was used to compute quantities controlling the mobility of localized electrons and holes, i.e. the reorganization energy and the electronic coupling matrix element that enter Marcus? theory. The calculation of the electronic coupling followed the Generalized Mulliken-Hush approach and the quasi-diabatic method using the complete active space self-consistent field (CASSCF) method. Our findings indicate that hole mobility ismore » more than three orders of magnitude larger than electron mobility in both (001) and [001] lattice directions. The difference arises mainly from the larger internal reorganization energy calculated for electron transport relative to hole transport processes while electronic couplings have similar magnitudes. The much larger hole mobility vs electron mobility in ?-Cr2O3 is in contrast to similar hole and electron mobility in hematite ?-Fe2O3 previously calculated. Our calculations also indicate that the electronic coupling for all charge transfer processes of interest is smaller than for the corresponding processes in hematite. This variation is attributed to weaker interaction between the metal 3d states and the O(2p) states in chromia than in hematite, leading to smaller overlap between the charge transfer donor and acceptor wavefunctions and smaller super-exchange coupling in chromia. Nevertheless, the weaker coupling in chromia is still sufficiently large to suggest that charge transport processes in chromia are adiabatic in nature. The electronic coupling is found to depend on both the superexchange interaction through the bridging oxygen atoms and the d-shell electron spin coupling within the Cr-Cr donor-acceptor pair, while the reorganization energy is essentially independent of the electron spin coupling.« less

Theoretical characterization of charge transport in chromia (α-Cr2O3)

NASA Astrophysics Data System (ADS)

Iordanova, N.; Dupuis, M.; Rosso, K. M.

2005-08-01

Transport of conduction electrons and holes through the lattice of α-Cr2O3 (chromia) is modeled as a valence alternation of chromium cations using ab initio electronic structure calculations and electron-transfer theory. In the context of the small polaron model, a cluster approach was used to compute quantities controlling the mobility of localized electrons and holes, i.e., the reorganization energy and the electronic coupling matrix element that enter Marcus' theory. The calculation of the electronic coupling followed the generalized Mulliken-Hush approach using the complete active space self-consistent-field (CASSCF) method and the quasidiabatic method. Our findings indicate that hole mobility is more than three orders of magnitude larger than electron mobility in both (001) and [001] lattice directions. The difference arises mainly from the larger internal reorganization energy calculated for electron-transport relative to hole-transport processes while electronic couplings have similar magnitudes. The much larger hole mobility versus electron mobility in α-Cr2O3 is in contrast to similar hole and electron mobilities in hematite α-Fe2O3 previously calculated. Our calculations also indicate that the electronic coupling for all charge-transfer processes of interest is smaller than for the corresponding processes in hematite. This variation is attributed to the weaker interaction between the metal 3d states and the O(2p ) states in chromia than in hematite, leading to a smaller overlap between the charge-transfer donor and acceptor wave functions and smaller superexchange coupling in chromia. Nevertheless, the weaker coupling in chromia is still sufficiently large to suggest that charge-transport processes in chromia are adiabatic in nature. The electronic coupling is found to depend on both the superexchange interaction through the bridging oxygen atoms and the d-shell electron-spin coupling within the Cr-Cr donor-acceptor pair, while the reorganization energy is essentially independent of the electron-spin coupling.

Characteristics of space charge formed in a laminated LDPE/EVA dielectric under DC stress

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

Tanaka, Toshikatsu; Kisanuki, Osamu; Sakata, Masataka

1996-12-31

A laser-induced pressure pulse (LIPP) method was used for measuring the space charge distribution of LDPE/EVA laminate dielectrics under dc stress. The constant voltage up to {+-}20 kV was applied to a side of the laminates of 0.5 mm thickness for 30 minutes. The other side is grounded. When the amount of space charge was measured by LIPP, both sides were virtually grounded. Space charge built up in or near the interface between LDPE and EVA was mainly investigated. Positive and negative voltage was applied to the side of LDPE in the laminates. It was clarified that the space chargemore » was larger in case of LDPE negatively biased than in case of LDPE positively biased. The density of the space charge ranged around 1 nC/mm{sup 3}. The formation of interfacial space charge is analyzed.« less

14 CFR 1215.113 - User charges.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 5 2013-01-01 2013-01-01 false User charges. 1215.113 Section 1215.113 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION TRACKING AND DATA RELAY SATELLITE SYSTEM... shall reimburse NASA the sum of the charges for standard and mission-unique services. Charges will be...

Asymmetric injection and distribution of space charges in propylene carbonate under impulse voltage

NASA Astrophysics Data System (ADS)

Sima, Wenxia; Chen, Qiulin; Sun, Potao; Yang, Ming; Guo, Hongda; Ye, Lian

2018-05-01

Space charge can distort the electric field in high voltage stressed liquid dielectrics and lead to breakdown. Observing the evolution of space charge in real time and determining the influencing factors are of considerable significance. The spatio-temporal evolution of space charge in propylene carbonate, which is very complex under impulse voltage, was measured in this study through the time-continuous Kerr electro-optic field mapping measurement. We found that the injection charge from a brass electrode displayed an asymmetric effect; that is, the negative charge injection near the cathode lags behind the positive charge injection near the anode. Physical mechanisms, including charge generation and drift, are analyzed, and a voltage-dependent saturated drift rectification model was established to explain the interesting phenomena. Mutual validation of models and our measurement data indicated that a barrier layer, which is similar to metal-semiconductor contact, was formed in the contact interface between the electrode and propylene carbonate and played an important role in the space charge injection.

Critical phenomena and chemical potential of a charged AdS black hole

NASA Astrophysics Data System (ADS)

Wei, Shao-Wen; Liang, Bin; Liu, Yu-Xiao

2017-12-01

Inspired by the interpretation of the cosmological constant from the boundary gauge theory, we here treat it as the number of colors N and its conjugate quantity as the associated chemical potential μ in the black hole side. Then the thermodynamics and the chemical potential for a five-dimensional charged AdS black hole are studied. It is found that there exists a small-large black hole phase transition of van der Waals type. The critical phenomena are investigated in the N2-μ chart. The result implies that the phase transition can occur for large number of colors N , while is forbidden for small number. This to some extent implies that the interaction of the system increases with the number. In particular, in the reduced parameter space, all the thermodynamic quantities can be rescaled with the black hole charge such that these reduced quantities are charge-independent. Then we obtain the coexistence curve and the phase diagram. The latent heat is also numerically calculated. Moreover, the heat capacity and the thermodynamic scalar are studied. The result indicates that the information of the first-order black hole phase transition is encoded in the heat capacity and scalar. However, the phase transition point cannot be directly calculated with them. Nevertheless, the critical point linked to a second-order phase transition can be determined by either the heat capacity or the scalar. In addition, we calculate the critical exponents of the heat capacity and the scalar for the saturated small and large black holes near the critical point.

Neutron Environment Calculations for Low Earth Orbit

NASA Technical Reports Server (NTRS)

Clowdsley, M. S.; Wilson, J. W.; Shinn, J. L.; Badavi, F. F.; Heinbockel, J. H.; Atwell, W.

2001-01-01

The long term exposure of astronauts on the developing International Space Station (ISS) requires an accurate knowledge of the internal exposure environment for human risk assessment and other onboard processes. The natural environment is moderated by the solar wind, which varies over the solar cycle. The HZETRN high charge and energy transport code developed at NASA Langley Research Center can be used to evaluate the neutron environment on ISS. A time dependent model for the ambient environment in low earth orbit is used. This model includes GCR radiation moderated by the Earth's magnetic field, trapped protons, and a recently completed model of the albedo neutron environment formed through the interaction of galactic cosmic rays with the Earth's atmosphere. Using this code, the neutron environments for space shuttle missions were calculated and comparisons were made to measurements by the Johnson Space Center with onboard detectors. The models discussed herein are being developed to evaluate the natural and induced environment data for the Intelligence Synthesis Environment Project and eventual use in spacecraft optimization.

Electric breakdowns of the "plasma capacitors" occurs on insulation coating of the ISS surface

NASA Astrophysics Data System (ADS)

Homin, Taras; Korsun, Anatolii

High electric fields and currents are occurred in the spacecrafts plasma environment by onboard electric generators. Thus the high voltage solar array (SA) of the American segment of International Space Station (ISS) generates potential 160 V. Its negative pole is shorted to the frames of all the ISS segments. There is electric current between the SA and the frame through the plasma environment, i.e. electric discharge occurs. As a result a potential drop exists between the frames of all the ISS segments and the environmental plasma [1], which is cathode drop potential varphi _{c} defined. When ISS orbiting, the φc varies greatly in the range 0-100 V. A large area of the ISS frames and SA surface is coated with a thin dielectric film. Because of cathode drop potential the frame surfaces accumulate ion charges and the SA surfaces accumulate electron charges. These surfaces become plasma capacitors, which accumulate much charge and energy. Micrometeorite impacts or buildup of potential drop in excess of breakdown threshold varphi_{b} (varphi _{c} > varphi _{b} = 60 V) may cause breakdowns of these capacitors. Following a breakdown, the charge collected at the surfaces disperses and transforms into a layer of dense plasma [2]. This plasma environment of the spacecraft produces great pulsed electric fields E at the frame surfaces as well as heavy currents between construction elements which in turn induce great magnetic fields H. Therefore the conductive frame and the environmental plasma is plasma inductors. We have calculated that the densities of these pulsing and high-frequency fields E and H generated in the plasma environment of the spacecraft may exceed values hazardous to human. Besides, these fields must induce large electromagnetic impulses in the space-suit and in the power supply and control circuits of onboard systems. During astronaut’s space-suit activity, these fields will penetrate the space-suit and the human body with possible hazardous effects. These effects need to be studied, and appropriate remedies are to be developed. References 1. Mikatarian, R., et al., «Electrical Charging of the International Space Station», AIAA Paper No. 2003-1079, 41th. Aerospace Sciences Meeting and Exhibit, January 2003. 2. A.G. Korsun, «Electric discharge processes intensification mechanisms on International Space Station surface». Astronautics and rocket production, 1, 2011 (in Russian).

Calculated emission rates for barium releases in space

NASA Technical Reports Server (NTRS)

Stenbaek-Nielsen, H. C.

1989-01-01

The optical emissions from barium releases in space are caused by resonance and fluorescent scattering of sunlight. Emission rates for the dominant ion and neutral lines are calculated assuming the release to be optically thin and the barium to be in radiative equilibrium with the solar radiation. The solar spectrum has deep Fraunhofer absorption lines at the primary barium ion resonances. A velocity component toward or away from the sun will Doppler shift the emission lines relative to the absorption lines and the emission rates will increase many-fold over the rest value. The Doppler brightening is important in shaped charge or satellite releases where the barium is injected at high velocities. Emission rates as a function of velocity are calculated for the 4554, 4934, 5854, 6142 and 6497 A ion emission lines and the dominant neutral line at 5535 A. Results are presented for injection parallel to the ambient magnetic field, B, and for injection at an angle to B.

Numerical simulation of ion transport in an atmosphere-to-vacuum interface taking into account gas dynamics and space charge.

PubMed

Skoblin, Michael G; Chudinov, Alexey V; Sulimenkov, Ilia V; Brusov, Vladimir S; Makarov, Alexander A; Wouters, Eloy R; Kozlovskiy, Viacheslav I

2017-08-01

A two-step approach was developed for the study of ion transport in an atmospheric pressure interface. In the first step, the flow in the interface was numerically simulated using the standard gas dynamic package ANSYS CFX 15.0. In the second step, the calculated fields of pressure, temperature, and velocity were imported into a custom-built software application for simulation of ion motion under the influence of both gas dynamic and electrostatic forces. To account for space charge effects in axially symmetric interfaces an analytical expression was used for the Coulomb force. For all other types of interfaces, an iterative approach for the Coulomb force computation was developed. The simulations show that the influence of the space charge is the main contributor to the loss of ion current in the heated capillary. In addition, the maximum ion current which can be transmitted through the heated capillary (0.58 mm inner diameter and 58.5 mm length) is limited to ∼6 nA for ions with m/z = 508 Da and with reduced ion mobility 1.05 cm 2 V -1 s -1 . This limit remains practically constant and independent of the ion current at the entrance of the capillary. For a particular ion type, this limit depends on its m/z ratio and ion mobility.

On intrinsic nonlinear particle motion in compact synchrotrons

NASA Astrophysics Data System (ADS)

Hwang, Kyung Ryun

Due to the low energy and small curvature characteristics of compact synchrotrons, there can be unexpected features that were not present or negligible in high energy accelerators. Nonlinear kinetics, fringe field effect, and space charge effect are those features which become important for low energy and small curvature accelerators. Nonlinear kinematics can limit the dynamics aperture for compact machine even if it consists of all linear elements. The contribution of the nonlinear kinematics on nonlinear optics parameters are first derived. As the dipole bending radius become smaller, the dipole fringe field effect become stronger. Calculation of the Lie map generator and corresponding mapping equation of dipole fringe field is presented. It is found that the higher order nonlinear potential is inverse proportional to powers of fringe field extent and correction to focusing and low order nonlinear potential is proportional to powers of fringe field extent. The fringe field also found to cause large closed orbit deviation for compact synchrotrons. The 2:1 and 4:1 space charge resonances are known to cause beam loss, emittance growth and halo formation for low energy high intensity beams. By numerical simulations, we observe a higher order 6:2 space charge resonance, which can successfully be understood by the concatenation of 2:1 and 4:1 resonances via canonical perturbation. We also develop an explicit symplectic tracking method for compact electrostatic storage rings and explore the feasibility of electric dipole moment (EDM) measurements.

Space-Charge Waves and Instabilities in Intense Beams

NASA Astrophysics Data System (ADS)

Wang, J. G.

1997-11-01

Advancced accelerator applications, such as drivers for heavy ion inertial fusion, high-intensity synchrotrons for spallation neutron sources, high energy boosters, free electron lasers, high-power microwave generators, etc., require ever-increasing beam intensity. An important beam dynamics issue in such beams is the collective behavior of charged particles due to their space charge effects. This includes the phenomena of space-charge waves and instabilities excited on beams by external perturbations. It is very crucial to fully understand these phenomena in order to develop advanced accelerators for various applications. At the University of Maryland we have been conducting experimental programs to study space-charge waves and longitudinal instabilities by employing low-energy, high-current, space-charge dominated electron beams. Localized perturbations on the beams are generated from a gridded electron gun. In a conducting transport channel focused by short solenoids, these perturbations evolve into space-charge waves propagating on the beams. The wave speed is measured and many beam parameters are determined with this technique. The reflection of space-charge waves at the shoulder of an initially rectangular beam bunch is also observed. In a resistive-wall channel focused by a uniform long solenoid, the space-charge waves suffer longitudinal instability. The properties of the instabilities are studied in detail in the long wavelength range. In this talk we review our experimental results on the waves and instabilities and compare with theory.

Mass spectrometer with electron source for reducing space charge effects in sample beam

DOEpatents

Houk, Robert S.; Praphairaksit, Narong

2003-10-14

A mass spectrometer includes an ion source which generates a beam including positive ions, a sampling interface which extracts a portion of the beam from the ion source to form a sample beam that travels along a path and has an excess of positive ions over at least part of the path, thereby causing space charge effects to occur in the sample beam due to the excess of positive ions in the sample beam, an electron source which adds electrons to the sample beam to reduce space charge repulsion between the positive ions in the sample beam, thereby reducing the space charge effects in the sample beam and producing a sample beam having reduced space charge effects, and a mass analyzer which analyzes the sample beam having reduced space charge effects.

Applying simulation model to uniform field space charge distribution measurements by the PEA method

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

Liu, Y.; Salama, M.M.A.

1996-12-31

Signals measured under uniform fields by the Pulsed Electroacoustic (PEA) method have been processed by the deconvolution procedure to obtain space charge distributions since 1988. To simplify data processing, a direct method has been proposed recently in which the deconvolution is eliminated. However, the surface charge cannot be represented well by the method because the surface charge has a bandwidth being from zero to infinity. The bandwidth of the charge distribution must be much narrower than the bandwidths of the PEA system transfer function in order to apply the direct method properly. When surface charges can not be distinguished frommore » space charge distributions, the accuracy and the resolution of the obtained space charge distributions decrease. To overcome this difficulty a simulation model is therefore proposed. This paper shows their attempts to apply the simulation model to obtain space charge distributions under plane-plane electrode configurations. Due to the page limitation for the paper, the charge distribution originated by the simulation model is compared to that obtained by the direct method with a set of simulated signals.« less

On deriving the Maxwell stress tensor method for calculating the optical force and torque on an object in harmonic electromagnetic fields

NASA Astrophysics Data System (ADS)

Ye, Qian; Lin, Haoze

2017-07-01

Though extensively used in calculating optical force and torque acting on a material object illuminated by laser, the Maxwell stress tensor (MST) method follows the electromagnetic linear and angular momentum balance that is usually derived in most textbooks for a continuous volume charge distribution in free space, if not resorting to the application of Noether’s theorem in electrodynamics. To cast the conservation laws into a physically appealing form involving the current densities of linear and angular momentum, on which the MST method is based, the divergence theorem is employed to transform a volume integral into a surface integral. When a material object of finite volume is put into the field, it brings about a discontinuity of field across its surface, due to the presence of induced surface charge and surface current. Ambiguity arises among students in whether the divergence theorem can still be directly used without any justification. By taking into account the effect of the induced surface charge and current, we present a simple pedagogical derivation for the MST method for calculating the optical force and torque on an object immersed in monochromatic optical field, without resorting to Noether’s theorem. Although the results turn out to be identical to those given in the standard textbooks, our derivation avoids the direct use of the divergence theorem on a discontinuous function.

A model for calculating the vertical distribution of the atmospheric electric potential in the exchange layer in a maritime clean atmosphere

NASA Astrophysics Data System (ADS)

Kulkarni, M. N.; Kamra, A. K.

2012-11-01

A theoretical model is developed for calculating the vertical distribution of atmospheric electric potential in exchange layer of maritime clean atmosphere. The transport of space charge in electrode layer acts as a convective generator in this model and plays a major role in determining potential distribution in vertical. Eddy diffusion is the main mechanism responsible for the distribution of space charge in vertical. Our results show that potential at a particular level increases with increase in the strength of eddy diffusion under similar conditions. A method is suggested to estimate columnar resistance, the ionospheric potential and the vertical atmospheric electric potential distribution in exchange layer from measurements of total air-earth current density and surface electric field made over oceans. The results are validated and found to be in very good agreement with the previous aircraft measurements. Different parameters involved in the proposed methodology can be determined either theoretically, as in the present work, or experimentally using the near surface atmospheric electrical measurements or using some other surface-based measurement technique such as LIDAR. A graphical relationship between the atmospheric eddy diffusion coefficient and height of exchange layer obtained from atmospheric electrical approach, is reported.

Strange Quark Magnetic Moment of the Nucleon at the Physical Point.

PubMed

Sufian, Raza Sabbir; Yang, Yi-Bo; Alexandru, Andrei; Draper, Terrence; Liang, Jian; Liu, Keh-Fei

2017-01-27

We report a lattice QCD calculation of the strange quark contribution to the nucleon's magnetic moment and charge radius. This analysis presents the first direct determination of strange electromagnetic form factors including at the physical pion mass. We perform a model-independent extraction of the strange magnetic moment and the strange charge radius from the electromagnetic form factors in the momentum transfer range of 0.051  GeV^{2}≲Q^{2}≲1.31  GeV^{2}. The finite lattice spacing and finite volume corrections are included in a global fit with 24 valence quark masses on four lattices with different lattice spacings, different volumes, and four sea quark masses including one at the physical pion mass. We obtain the strange magnetic moment G_{M}^{s}(0)=-0.064(14)(09)μ_{N}. The four-sigma precision in statistics is achieved partly due to low-mode averaging of the quark loop and low-mode substitution to improve the statistics of the nucleon propagator. We also obtain the strange charge radius ⟨r_{s}^{2}⟩_{E}=-0.0043(16)(14)  fm^{2}.

Preliminary Experimental Results for Charge Drag in a Simulated Low Earth Orbit Environment

NASA Astrophysics Data System (ADS)

Azema-Rovira, Monica

Interest in the Low Earth Orbit (LEO) environment is growing in the science community as well as in the private sector. The number of spacecraft launched in these altitudes (150 - 700 km) keeps growing, and this region is accumulating space debris. In this scenario, the precise location of all LEO objects is a key factor to avoid catastrophic collisions and to safely perform station-keeping maneuvers. The detailed study of the atmospheric models in LEO can enhance the disturbances forces calculation of an orbiting object. Recent numerical studies indicate that one of the biggest non-conservative forces on a spacecraft is underestimated, the charge drag phenomenon. Validating these numerical models experimentally, will help to improve the numerical models for future spacecraft mission design. For this reason, the motivation of this thesis is to characterize a plasma source to later be used for charged drag measurements. The characterization has been done at the University of Colorado Colorado Springs in the Chamber for Atmospheric and Orbital Space Simulation. In the characterization process, a nano-Newton Thrust Stand has been characterized as a plasma diagnosis tool and compared with Langmuir Probe data.

Studies on low energy beam transport for high intensity high charged ions at IMP

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

Yang, Y., E-mail: yangyao@impcas.ac.cn; Lu, W.; Fang, X.

2014-02-15

Superconducting Electron Cyclotron Resonance ion source with Advanced design in Lanzhou (SECRAL) is an advanced fully superconducting ECR ion source at IMP designed to be operational at the microwave frequency of 18–24 GHz. The existing SECRAL beam transmission line is composed of a solenoid lens and a 110° analyzing magnet. Simulations of particle tracking with 3D space charge effect and realistic 3D magnetic fields through the line were performed using particle-in-cell code. The results of the beam dynamics show that such a low energy beam is very sensitive to the space charge effect and significantly suffers from the second-order aberrationmore » of the analyzing magnet resulting in large emittance. However, the second-order aberration could be reduced by adding compensating sextupole components in the beam line. On this basis, a new 110° analyzing magnet with relatively larger acceptance and smaller aberration is designed and will be used in the design of low energy beam transport line for a new superconducting ECR ion source SECRAL-II. The features of the analyzer and the corresponding beam trajectory calculation will be detailed and discussed in this paper.« less

Tunneling spectroscopy of close-spaced dangling-bond pairs in Si(001):H

PubMed Central

Engelund, Mads; Zuzak, Rafał; Godlewski, Szymon; Kolmer, Marek; Frederiksen, Thomas; García-Lekue, Aran; Sánchez-Portal, Daniel; Szymonski, Marek

2015-01-01

We present a combined experimental and theoretical study of the electronic properties of close-spaced dangling-bond (DB) pairs in a hydrogen-passivated Si(001):H p-doped surface. Two types of DB pairs are considered, called “cross” and “line” structures. Our scanning tunneling spectroscopy (STS) data show that, although the spectra taken over different DBs in each pair exhibit a remarkable resemblance, they appear shifted by a constant energy that depends on the DB-pair type. This spontaneous asymmetry persists after repeated STS measurements. By comparison with density functional theory (DFT) calculations, we demonstrate that the magnitude of this shift and the relative position of the STS peaks can be explained by distinct charge states for each DB in the pair. We also explain how the charge state is modified by the presence of the scanning tunneling microscopy (STM) tip and the applied bias. Our results indicate that, using the STM tip, it is possible to control the charge state of individual DBs in complex structures, even if they are in close proximity. This observation might have important consequences for the design of electronic circuits and logic gates based on DBs in passivated silicon surfaces. PMID:26404520

Molecular Effects on Coacervate-Driven Block Copolymer Self Assembly

NASA Astrophysics Data System (ADS)

Lytle, Tyer; Radhakrishna, Mithun; Sing, Charles

Two oppositely charged polymers can undergo associative phase separation in a salt solution in a process known as \\x98complex coacervation. Recent work has used this as a motif to control the self-assembly behavior of a mixture of oppositely-charged block copolymers which form nanoscale structures. The materials formed from these complex coacervate-block copolymers (BCPs) have potential use as drug delivery systems, gels, and sensors. We have developed a hybrid Monte Carlo-Single Chain in a Mean Field (MC-SCMF) simulation method that is able to determine morphological phase diagrams for BCPs. This technique is an efficient way to calculate morphological phase diagrams and provides a clear link between molecular level features and self-assembly behaviors. Morphological phase diagrams showing the effects of polymer concentration, salt concentration, chain length, and charge-block fraction at large charge densities on self-assembly behavior have been determined. An unexpected phase transition from disorder to hexagonal packing at large salt concentrations has been observed for charge-block fractions equal to and larger than 0.5. This is attributed to the salt filling space stabilizing the morphology of the BCP.

Thermodynamics of charged dilatonic BTZ black holes in rainbow gravity

NASA Astrophysics Data System (ADS)

Dehghani, M.

2018-02-01

In this paper, the charged three-dimensional Einstein's theory coupled to a dilatonic field has been considered in the rainbow gravity. The dilatonic potential has been written as the linear combination of two Liouville-type potentials. Four new classes of charged dilatonic rainbow black hole solutions, as the exact solution to the coupled field equations of the energy dependent space time, have been obtained. Two of them are correspond to the Coulomb's electric field and the others are consequences of a modified Coulomb's law. Total charge and mass as well as the entropy, temperature and electric potential of the new charged black holes have been calculated in the presence of rainbow functions. Although the thermodynamic quantities are affected by the rainbow functions, it has been found that the first law of black hole thermodynamics is still valid for all of the new black hole solutions. At the final stage, making use of the canonical ensemble method and regarding the black hole heat capacity, the thermal stability or phase transition of the new rainbow black hole solutions have been analyzed.

Numerical study on electronic and optical properties of organic light emitting diodes.

PubMed

Kim, Kwangsik; Hwang, Youngwook; Won, Taeyoung

2013-08-01

In this paper, we present a finite element method (FEM) study of space charge effects in organic light emitting diodes. Our model includes a Gaussian density of states to account for the energetic disorder in organic semiconductors and the Fermi-Dirac statistics to account for the charge hopping process between uncorrelated sites. The physical model cover all the key physical processes in OLEDs, namely charge injection, transport and recombination, exciton diffusion, transfer and decay as well as light coupling, and thin-film-optics. The exciton model includes generation, diffusion, and energy transfer as well as annihilation. We assumed that the light emission originates from oscillating and thus embodied as excitons and embedded in a stack of multilayer. The out-coupled emission spectrum has been numerically calculated as a function of viewing angle, polarization, and dipole orientation. We discuss the accumulation of charges at internal interfaces and their signature in the transient response as well as the electric field distribution.

Determination of diffusion coefficient in disordered organic semiconductors

NASA Astrophysics Data System (ADS)

Rani, Varsha; Sharma, Akanksha; Ghosh, Subhasis

2016-05-01

Charge carrier transport in organic semiconductors is dominated by positional and energetic disorder in Gaussian density of states (GDOS) and is characterized by hopping through localized states. Due to the immobilization of charge carriers in these localized states, significant non-uniform carrier distribution exists, resulting diffusive transport. A simple, nevertheless powerful technique to determine diffusion coefficient D in disordered organic semiconductors has been presented. Diffusion coefficients of charge carriers in two technologically important organic molecular semiconductors, Pentacene and copper phthalocyanine (CuPc) have been measured from current-voltage (J-V) characteristics of Al/Pentacene/Au and Al/CuPc/Au based Schottky diodes. Ideality factor g and carrier mobility μ have been calculated from the exponential and space charge limited region respectively of J-V characteristics. Classical Einstein relation is not valid in organic semiconductors due to energetic disorders in DOS. Using generalized Einstein relation, diffusion coefficients have been obtained to be 1.31×10-6 and 1.73×10-7 cm2/s for Pentacene and CuPc respectively.

Analytical modeling of relative luminescence efficiency of Al2O3:C optically stimulated luminescence detectors exposed to high-energy heavy charged particles.

PubMed

Sawakuchi, Gabriel O; Yukihara, Eduardo G

2012-01-21

The objective of this work is to test analytical models to calculate the luminescence efficiency of Al(2)O(3):C optically stimulated luminescence detectors (OSLDs) exposed to heavy charged particles with energies relevant to space dosimetry and particle therapy. We used the track structure model to obtain an analytical expression for the relative luminescence efficiency based on the average radial dose distribution produced by the heavy charged particle. We compared the relative luminescence efficiency calculated using seven different radial dose distribution models, including a modified model introduced in this work, with experimental data. The results obtained using the modified radial dose distribution function agreed within 20% with experimental data from Al(2)O(3):C OSLDs relative luminescence efficiency for particles with atomic number ranging from 1 to 54 and linear energy transfer in water from 0.2 up to 1368 keV µm(-1). In spite of the significant improvement over other radial dose distribution models, understanding of the underlying physical processes associated with these radial dose distribution models remain elusive and may represent a limitation of the track structure model.

Computer modeling of high-voltage solar array experiment using the NASCAP/LEO (NASA Charging Analyzer Program/Low Earth Orbit) computer code

NASA Astrophysics Data System (ADS)

Reichl, Karl O., Jr.

1987-06-01

The relationship between the Interactions Measurement Payload for Shuttle (IMPS) flight experiment and the low Earth orbit plasma environment is discussed. Two interactions (parasitic current loss and electrostatic discharge on the array) may be detrimental to mission effectiveness. They result from the spacecraft's electrical potentials floating relative to plasma ground to achieve a charge flow equilibrium into the spacecraft. The floating potentials were driven by external biases applied to a solar array module of the Photovoltaic Array Space Power (PASP) experiment aboard the IMPS test pallet. The modeling was performed using the NASA Charging Analyzer Program/Low Earth Orbit (NASCAP/LEO) computer code which calculates the potentials and current collection of high-voltage objects in low Earth orbit. Models are developed by specifying the spacecraft, environment, and orbital parameters. Eight IMPS models were developed by varying the array's bias voltage and altering its orientation relative to its motion. The code modeled a typical low Earth equatorial orbit. NASCAP/LEO calculated a wide variety of possible floating potential and current collection scenarios. These varied directly with both the array bias voltage and with the vehicle's orbital orientation.

Pion Total Cross Section in Nucleon - Nucleon Collisions

NASA Technical Reports Server (NTRS)

Norbury, John W.

2009-01-01

Total cross section parameterizations for neutral and charged pion production in nucleon - nucleon collisions are compared to experimental data over the projectile momentum range from threshold to 300 GeV. Both proton - proton and proton - neutron reactions are considered. Overall excellent agreement between parameterizations and experiment is found, except for notable disagreements near threshold. In addition, the hypothesis that the neutral pion production cross section can be obtained from the average charged pion cross section is checked. The theoretical formulas presented in the paper obey this hypothesis for projectile momenta below 500 GeV. The results presented provide a test of engineering tools used to calculate the pion component of space radiation.

Lepton flavor violating radiative decays in EW-scale ν R model: an update

DOE PAGES

Hung, P. Q.; Le, Trinh; Tran, Van Que; ...

2015-12-28

Here, we perform an updated analysis for the one-loop induced charged lepton flavor violating radiative decays l i → l j γ in an extended mirror model. Mixing effects of the neutrinos and charged leptons constructed with a horizontal A 4 symmetry are also taken into account. Current experimental limit and projected sensitivity on the branching ratio of μ → eγ are used to constrain the parameter space of the model. Calculations of two related observables, the electric and magnetic dipole moments of the leptons, are included. Implications concerning the possible detection of mirror leptons at the LHC and themore » ILC are also discussed.« less

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

Meusel, O., E-mail: o.meusel@iap.uni-frankfurt.de; Droba, M.; Noll, D.

The transport of intense ion beams is affected by the collective behavior of this kind of multi-particle and multi-species system. The space charge expressed by the generalized perveance dominates the dynamical process of thermalisation, which leads to emittance growth. To prevent changes of intrinsic beam properties and to reduce the intensity dependent focusing forces, space charge compensation seems to be an adequate solution. In the case of positively charged ion beams, electrons produced by residual gas ionization and secondary electrons provide the space charge compensation. The influence of the compensation particles on the beam transport and the local degree ofmore » space charge compensation is given by different beam properties as well as the ion beam optics. Especially for highly charged ion beams, space charge compensation in combination with poor vacuum conditions leads to recombination processes and therefore increased beam losses. Strategies for providing a compensation-electron reservoir at very low residual gas pressures will be discussed.« less

Development and Application of a Wireless Sensor for Space Charge Density Measurement in an Ultra-High-Voltage, Direct-Current Environment

PubMed Central

Xin, Encheng; Ju, Yong; Yuan, Haiwen

2016-01-01

A space charge density wireless measurement system based on the idea of distributed measurement is proposed for collecting and monitoring the space charge density in an ultra-high-voltage direct-current (UHVDC) environment. The proposed system architecture is composed of a number of wireless nodes connected with space charge density sensors and a base station. The space charge density sensor based on atmospheric ion counter method is elaborated and developed, and the ARM microprocessor and Zigbee radio frequency module are applied. The wireless network communication quality and the relationship between energy consumption and transmission distance in the complicated electromagnetic environment is tested. Based on the experimental results, the proposed measurement system demonstrates that it can adapt to the complex electromagnetic environment under the UHVDC transmission lines and can accurately measure the space charge density. PMID:27775627

Development and Application of a Wireless Sensor for Space Charge Density Measurement in an Ultra-High-Voltage, Direct-Current Environment.

PubMed

Xin, Encheng; Ju, Yong; Yuan, Haiwen

2016-10-20

A space charge density wireless measurement system based on the idea of distributed measurement is proposed for collecting and monitoring the space charge density in an ultra-high-voltage direct-current (UHVDC) environment. The proposed system architecture is composed of a number of wireless nodes connected with space charge density sensors and a base station. The space charge density sensor based on atmospheric ion counter method is elaborated and developed, and the ARM microprocessor and Zigbee radio frequency module are applied. The wireless network communication quality and the relationship between energy consumption and transmission distance in the complicated electromagnetic environment is tested. Based on the experimental results, the proposed measurement system demonstrates that it can adapt to the complex electromagnetic environment under the UHVDC transmission lines and can accurately measure the space charge density.

A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies.

PubMed

Helmich, Benjamin; Hättig, Christof

2013-08-28

We demonstrate how to extend the pair natural orbital (PNO) methodology for excited states, presented in a previous work for the perturbative doubles correction to configuration interaction singles (CIS(D)), to iterative coupled cluster methods such as the approximate singles and doubles model CC2. The original O(N(5)) scaling of the PNO construction is reduced by using orbital-specific virtuals (OSVs) as an intermediate step without spoiling the initial accuracy of the PNO method. Furthermore, a slower error convergence for charge-transfer states is analyzed and resolved by a numerical Laplace transformation during the PNO construction, so that an equally accurate treatment of local and charge-transfer excitations is achieved. With state-specific truncated PNO expansions, the eigenvalue problem is solved by combining the Davidson algorithm with deflation to project out roots that have already been determined and an automated refresh with a generation of new PNOs to achieve self-consistency of the PNO space. For a large test set, we found that truncation errors for PNO-CC2 excitation energies are only slightly larger than for PNO-CIS(D). The computational efficiency of PNO-CC2 is demonstrated for a large organic dye, where a reduction of the doubles space by a factor of more than 1000 is obtained compared to the canonical calculation. A compression of the doubles space by a factor 30 is achieved by a unified OSV space only. Moreover, calculations with the still preliminary PNO-CC2 implementation on a series of glycine oligomers revealed an early break even point with a canonical RI-CC2 implementation between 100 and 300 basis functions.

ac aging and space-charge characteristics in low-density polyethylene polymeric insulation

NASA Astrophysics Data System (ADS)

Chen, G.; Fu, M.; Liu, X. Z.; Zhong, L. S.

2005-04-01

In the present work efforts have been made to investigate the influence of ac aging on space-charge dynamics in low-density polyethylene (LDPE). LDPE films with 200 μm were aged under various electric stress levels at 50 Hz for various times at ambient temperature. Space-charge dynamics in the samples after aging were monitored using the pulsed electroacoustic technique. It has been revealed that the space charge under ac aging conditions is related to the level of the applied field, duration of the voltage application, as well as the electrode materials. By comparing with the results of unaged sample the results from aged sample provide a direct evidence of changing trapping characteristics after ac aging. Negative space charge is present in the bulk of the material and the total amount of charge increases with the aging time. The amount of charge increases with the applied field. Charge decay test indicates that the charges are captured in deep traps. These deep traps are believed to form during the aging and related to change caused by injected charge. By using different electrode materials such as gold, brass alloy, and polyethylene loaded with carbon black, it was found that the electrode has an important role in the formation of charge, hence subsequent changes caused by charge. The charge dynamics of the aged samples under dc bias differ from the sample without ac aging, indicating changes brought in by ac aging. Chemical analysis by Fourier transform infrared spectroscope and Raman microscope reveals no detectable chemical changes taken place in the bulk of the material after ac aging. Finally, the consequence of the accumulation of space charge under ac conditions on the lifetime of the material has been discussed. The presence of deeply trapped space charge leads to an electric stress enhancement which may shorten the lifetime of the insulation system.

Space Weather Monitoring for ISS Space Environments Engineering and Crew Auroral Observations

NASA Technical Reports Server (NTRS)

Minow, Joseph; Pettit, Donald R.; Hartman, William A.

2012-01-01

Today s presentation describes how real time space weather data is used by the International Space Station (ISS) space environments team to obtain data on auroral charging of the ISS vehicle and support ISS crew efforts to obtain auroral images from orbit. Topics covered include: Floating Potential Measurement Unit (FPMU), . Auroral charging of ISS, . Real ]time space weather monitoring resources, . Examples of ISS auroral charging captured from space weather events, . ISS crew observations of aurora.

Understanding cancer development processes after HZE-particle exposure: roles of ROS, DNA damage repair and inflammation.

PubMed

Sridharan, D M; Asaithamby, A; Bailey, S M; Costes, S V; Doetsch, P W; Dynan, W S; Kronenberg, A; Rithidech, K N; Saha, J; Snijders, A M; Werner, E; Wiese, C; Cucinotta, F A; Pluth, J M

2015-01-01

During space travel astronauts are exposed to a variety of radiations, including galactic cosmic rays composed of high-energy protons and high-energy charged (HZE) nuclei, and solar particle events containing low- to medium-energy protons. Risks from these exposures include carcinogenesis, central nervous system damage and degenerative tissue effects. Currently, career radiation limits are based on estimates of fatal cancer risks calculated using a model that incorporates human epidemiological data from exposed populations, estimates of relative biological effectiveness and dose-response data from relevant mammalian experimental models. A major goal of space radiation risk assessment is to link mechanistic data from biological studies at NASA Space Radiation Laboratory and other particle accelerators with risk models. Early phenotypes of HZE exposure, such as the induction of reactive oxygen species, DNA damage signaling and inflammation, are sensitive to HZE damage complexity. This review summarizes our current understanding of critical areas within the DNA damage and oxidative stress arena and provides insight into their mechanistic interdependence and their usefulness in accurately modeling cancer and other risks in astronauts exposed to space radiation. Our ultimate goals are to examine potential links and crosstalk between early response modules activated by charged particle exposure, to identify critical areas that require further research and to use these data to reduced uncertainties in modeling cancer risk for astronauts. A clearer understanding of the links between early mechanistic aspects of high-LET response and later surrogate cancer end points could reveal key nodes that can be therapeutically targeted to mitigate the health effects from charged particle exposures.

Analysis of Surface Charging for a Candidate Solar Sail Mission Using NASCAP-2K

NASA Technical Reports Server (NTRS)

Parker, Linda Neergaard; Minow, Joseph L.; Davis, V. A.; Mandell, Myron; Gardner, Barbara

2005-01-01

The characterization of the electromagnetic interaction for a solar sail in the solar wind environment and identification of viable charging mitigation strategies are critical solar sail mission design tasks. Spacecraft charging has important implications both for science applications and for lifetime and reliability issues of sail propulsion systems. To that end, surface charging calculations of a candidate 150-meter-class solar sail spacecraft for the 0.5 AU solar polar and 1.9 AU LI solar wind environments are performed. A model of the spacecraft with candidate materials having appropriate electrical properties is constructed using Object Toolkit. The spacecraft charging analysis is performed using Nascap-2k. the NASA/AFRL sponsored spacecraft charging analysis tool. Nominal and atypical solar wind environments appropriate for the 0.5 AU and 1.0 AU missions are used to establish current collection of solar wind ions and electrons. Finally, a geostationary orbit environment case is included to demonstrate a bounding example of extreme (negative) charging of a solar sail spacecraft. Results from the charging analyses demonstrate that minimal differential potentials (and resulting threat of electrostatic discharge) occur when the spacecraft is constructed entirely of conducting materials, as anticipated from standard guidelines for mitigation of spacecraft charging issues. Examples with dielectric materials exposed to the space environment exhibit differential potentials ranging from a few volts to extreme potentials in the kilovolt range.

Analysis of Surface Charging for a Candidate Solar Sail Mission Using Nascap-2k

NASA Technical Reports Server (NTRS)

Parker, Linda Neergaard; Minow, Joseph I.; Davis, Victoria; Mandell, Myron; Gardner, Barbara

2005-01-01

The characterization of the electromagnetic interaction for a solar sail in the solar wind environment and identification of viable charging mitigation strategies are critical solar sail mission design task. Spacecraft charging has important implications both for science applications and for lifetime and reliability issues of sail propulsion systems. To that end, surface charging calculations of a candidate 150-meter-class solar sail spacecraft for the 0.5 AU solar polar and 1.0 AU L1 solar wind environments are performed. A model of the spacecraft with candidate materials having appropriate electrical properties is constructed using Object Toolkit. The spacecraft charging analysis is performed using Nascap-2k, the NASA/AFRL sponsored spacecraft charging analysis tool. Nominal and atypical solar wind environments appropriate for the 0.5 AU and 1.0 AU missions are used to establish current collection of solar wind ions and electrons. Finally, a geostationary orbit environment case is included to demonstrate a bounding example of extreme (negative) charging of a solar sail spacecraft. Results from the charging analyses demonstrate that minimal differential potentials (and resulting threat of electrostatic discharge) occur when the spacecraft is constructed entirely of conducting materials, as anticipated from standard guidelines for mitigation of spacecraft charging issues. Examples with dielectric materials exposed to the space environment exhibit differential potentials ranging from a few volts to extreme potentials in the kilovolt range.

Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.

PubMed

Ogata, Koji; Hatakeyama, Makoto; Nakamura, Shinichiro

2018-02-15

The octanol-water partition coefficient (log P ow ) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the log P ow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆ G water values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of log P ow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted log P ow values.

Comparative Theoretical Analysis Between Parallel and Perpendicular Geomotries for 2D Particle Patterning in Photovoltaic Ferroelectric Substrates

NASA Astrophysics Data System (ADS)

Arregui, C.; Ramiro, J. B.; Alcázar, A.; Méndez, A.; Muñoz-Martínez, J. F.; Carrascosa, M.

2015-05-01

This paper describes the dielectrophoretic potential created by the evanescent electric field acting on a particle near a photovoltaic crystalsurface depending on the crystal cut. This electric field is obtained from the steady state solution of the Kukhtarev equations for thephotovoltaic effect, where the diffusion term has been disregarded. First, the space charge field generated by a small, square, light spotwhere d << l (being d a side of the square and l the crystal thickness) is studied. The surface charge density generated in both geometriesis calculated and compared as their relation determines the different properties of the dielectrophoretic potential for both cuts. The shapeof the dielectrophoretic potential is obtained and compared for several distances to the sample. Afterwards other light patterns are studiedby the superposition of square spots, and the resulting trapping profiles are analysed. Finally the surface charge densities and trappingprofiles for different d/l relations are studied.

Chemical Physics of Charge Mechanisms in Nonmetallic Spacecraft Materials.

DTIC Science & Technology

1979-05-01

techniques may not provide data truly representative of actual in-orbit space - craft charging effects . The results of the discharge characterization...phenomena, commonly referred to collectively as space - !. craft charging effects , can produce undesirable and sometimes serious prob- lems with the...lifetime of future space systems requires a practical understanding of spacecraft charging phenomena and their effects . The laboratory program

Effect of Fe{sub 3}O{sub 4} nanoparticles on space charge distribution in propylene carbonate under impulse voltage

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

Sima, Wenxia, E-mail: cqsmwx@cqu.edu.cn; Song, He; Yang, Qing

2015-12-15

Addition of nanoparticles of the ferromagnetic material Fe{sub 3}O{sub 4} can increase the positive impulse breakdown voltage of propylene carbonate by 11.65%. To further investigate the effect of ferromagnetic nanoparticles on the space charge distribution in the discharge process, the present work set up a Kerr electro-optic field mapping measurement system using an array photodetector to carry out time-continuous measurement of the electric field and space charge distribution in propylene carbonate before and after modification. Test results show that fast electrons can be captured by Fe{sub 3}O{sub 4} nanoparticles and converted into relatively slow, negatively charged particles, inhibiting the generationmore » and transportation of the space charge, especially the negative space charge.« less

Experimental evidence of space charge driven resonances in high intensity linear accelerators

DOE PAGES

Jeon, Dong -O

2016-01-12

In the construction of high intensity accelerators, it is the utmost goal to minimize the beam loss by avoiding or minimizing contributions of various halo formation mechanisms. As a halo formation mechanism, space charge driven resonances are well known for circular accelerators. However, the recent finding showed that even in linear accelerators the space charge potential can excite the 4σ = 360° fourth order resonance [D. Jeon et al., Phys. Rev. ST Accel. Beams 12, 054204 (2009)]. This study increased the interests in space charge driven resonances of linear accelerators. Experimental studies of the space charge driven resonances of highmore » intensity linear accelerators are rare as opposed to the multitude of simulation studies. This paper presents an experimental evidence of the space charge driven 4σ ¼ 360° resonance and the 2σ x(y) – 2σ z = 0 resonance of a high intensity linear accelerator through beam profile measurements from multiple wire-scanners. Moreover, measured beam profiles agree well with the characteristics of the space charge driven 4σ = 360° resonance and the 2σ x(y) – 2σ z = 0 resonance that are predicted by the simulation.« less

Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

PubMed Central

Mansart, Barbara; Cottet, Mathieu J. G.; Penfold, Thomas J.; Dugdale, Stephen B.; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio

2012-01-01

The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898

Charged Particle Dose Measurements by the Odyssey/MARIE Instrument in Mars Orbit and Model Calculations

NASA Technical Reports Server (NTRS)

Cleghorn, T. F.; Saganti, P. B.; Zeitlin, C.; Cucinotta, F. A.

2004-01-01

Knowledge of the space radiation environment is crucial both for human space exploration, and robotic space missions. It is likely that human explorers will return to the moon, and then go to Mars within the next thirty years. The radiation environment that they will encounter is a significant obstacle to future exploration, and must be dealt with successfully before longterm human missions outside of the magnetosphere can take place. Shielding technologies and materials must be developed to lower the dose and dose equivalent that human beings will receive on such missions. To begin this development, a fairly complete and accurate understanding of the space environment must be obtained. The major components of the space particle radiation environment that are most hazardous to humans are: galactic cosmic rays (GCR), the particles contained in solar particle events, (SPE), and secondary particles generated in material in the spacecraft itself. The intensity of the GCR varies by roughly a factor of two over the eleven-year solar cycle, inversely with the level of solar activity. These GCR particles are fully stripped nuclei, predominantly protons and helium, but also significant numbers of heavier ions, including carbon, oxygen, and iron. Since the ionization caused by nuclei passing through matter is proportional to the square of its charge (Z=10). The MARIE instrument has been described elsewhere.

Longitudinal space charge compensation at PSR

NASA Astrophysics Data System (ADS)

Neri, Filippo

1998-11-01

The longitudinal space-charge force in neutron spallation source compressor ring or other high intensity proton storage rings can be compensated by introducing an insert in the ring. The effect of the inductor is to cancel all or part of the space charge potential, because it is capacitive. The Proton Storage Ring at Los Alamos National Laboratory is a compressor ring used to produce short pulses of spallation neutrons. Inductive inserts design for space charge compensation at the Los Alamos Proton Storage Ring is described.

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

DOE PAGES

Qiang, Ji

2017-01-23

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

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

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

Qiang, Ji

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

Computer Model Of Fragmentation Of Atomic Nuclei

NASA Technical Reports Server (NTRS)

Wilson, John W.; Townsend, Lawrence W.; Tripathi, Ram K.; Norbury, John W.; KHAN FERDOUS; Badavi, Francis F.

1995-01-01

High Charge and Energy Semiempirical Nuclear Fragmentation Model (HZEFRG1) computer program developed to be computationally efficient, user-friendly, physics-based program for generating data bases on fragmentation of atomic nuclei. Data bases generated used in calculations pertaining to such radiation-transport applications as shielding against radiation in outer space, radiation dosimetry in outer space, cancer therapy in laboratories with beams of heavy ions, and simulation studies for designing detectors for experiments in nuclear physics. Provides cross sections for production of individual elements and isotopes in breakups of high-energy heavy ions by combined nuclear and Coulomb fields of interacting nuclei. Written in ANSI FORTRAN 77.

FIBRE AND INTEGRATED OPTICS. OPTICAL PROCESSING OF INFORMATION: Mechanism of lock-in detection with the aid of an alternating field perpendicular to the surface of a planar photorefractive waveguide

NASA Astrophysics Data System (ADS)

Zel'dovich, Boris Ya; Miklyaev, Yu V.; Safonov, V. I.

1995-02-01

An analysis is made of the mechanism of formation of a stationary grating in a planar photorefractive waveguide by a travelling interference pattern with the aid of an alternating electric field applied perpendicular to the waveguide layer. A theoretical calculation is reported of the distribution of the space-charge field in a transverse section of the waveguide. Finite drift lengths and trap saturation are taken into account in these calculations, which are carried out on the assumption of a weak contrast in the interference pattern.

On binding energy of trions in bulk materials

NASA Astrophysics Data System (ADS)

Filikhin, Igor; Kezerashvili, Roman Ya.; Vlahovic, Branislav

2018-03-01

We study the negatively T- and positively T+ charged trions in bulk materials in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing Faddeev equation in configuration space. Results of calculations of the binding energies for T- are consistent with previous computational studies and are in reasonable agreement with experimental measurements, while the T+ is unbound for all considered cases. The mechanism of formation of the binding energy of trions is analyzed by comparing contributions of a mass-polarization term related to kinetic energy operators and a term related to the Coulomb repulsion of identical particles.

Analysis of the theory of high energy ion transport

NASA Technical Reports Server (NTRS)

Wilson, J. W.

1977-01-01

Procedures for the approximation of the transport of high-energy ions are discussed on the basis of available data on ion nuclear reactions. A straightahead approximation appears appropriate for space applications. The assumption that the secondary-ion-fragment velocity is equal to that of the fragmenting nucleus is inferior to straightahead theory but is of sufficient accuracy if the primary ions display a broad energy spectrum. An iterative scheme for the solution of the inhomogenous integral transport equations holds promise for practical calculation. A model calculation shows that multiple charged ion fragments penetrate to greater depths in comparison with the free path of a primary heavy ion.

The FEM-R-Matrix Approach: Use of Mixed Finite Element and Gaussian Basis Sets for Electron Molecule Collisions

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Huo, Winifred M.; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

For the calculation of electron molecule collision cross sections R-matrix methods automatically take advantage of the division of configuration space into an inner region (I) bounded by radius tau b, where the scattered electron is within the molecular charge cloud and the system is described by an correlated Configuration Interaction (CI) treatment in close analogy to bound state calculations, and an outer region (II) where the scattered electron moves in the long-range multipole potential of the target and efficient analytic methods can be used for solving the asymptotic Schroedinger equation plus boundary conditions.

EBQ code: Transport of space-charge beams in axially symmetric devices

NASA Astrophysics Data System (ADS)

Paul, A. C.

1982-11-01

Such general-purpose space charge codes as EGUN, BATES, WODF, and TRANSPORT do not gracefully accommodate the simulation of relativistic space-charged beams propagating a long distance in axially symmetric devices where a high degree of cancellation has occurred between the self-magnetic and self-electric forces of the beam. The EBQ code was written specifically to follow high current beam particles where space charge is important in long distance flight in axially symmetric machines possessing external electric and magnetic field. EBQ simultaneously tracks all trajectories so as to allow procedures for charge deposition based on inter-ray separations. The orbits are treated in Cartesian geometry (position and momentum) with z as the independent variable. Poisson's equation is solved in cylindrical geometry on an orthogonal rectangular mesh. EBQ can also handle problems involving multiple ion species where the space charge from each must be included. Such problems arise in the design of ion sources where different charge and mass states are present.

Experimental Evidence for Space-Charge Effects between Ions of the Same Mass-to-Charge in Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry

PubMed Central

Wong, Richard L.; Amster, I. Jonathan

2009-01-01

It is often stated that ions of the same mass-to-charge do not induce space-charge frequency shifts among themselves in an ion cyclotron resonance mass spectrometry measurement. Here, we demonstrate space-charge induced frequency shifts for ions of a single mass-to-charge. The monoisotopic atomic ion, Cs+, was used for this study. The measured frequency is observed to decrease linearly with an increase in the number of ions, as has been reported previously for space-charge effects between ions of different mass-to-charge. The frequency shift between ions of the same m/z value are compared to that induced between ions of different m/z value, and is found to be 7.5 times smaller. Control experiments were performed to ensure that the observed space-charge effects are not artifacts of the measurement or of experimental design. The results can be rationalized by recognizing that the electric forces between ions in a magnetic field conform to the weak form of the Newton's third law, where the action and reaction forces do not cancel exactly. PMID:19562102

Doping dependence of the contact resistivity of end-bonded metal contacts to thin heavily doped semiconductor nanowires

NASA Astrophysics Data System (ADS)

Shukkoor, Anvar A.; Karmalkar, Shreepad

2017-12-01

We study the resistivity, ρcN, of end-bonded contacts to semiconductor NanoWires (NWs) of radius R = 5-10 nm over doping Nd = 1018-1020 cm-3. The study is important for NW device design and characterization. It reports realistic calculations of ρcN and highlights and explains how ρcN differs significantly from the resistivity ρcB of bulk contacts. First, the space-charge width in NW contacts is increased by the surrounding field which depends on R, contact geometry, and ambient dielectric; this width also depends on surface charge and dielectric confinement which reduces dopant ionization. Second, thin NWs have a low effective lifetime, τN, due to surface recombination. Third, NW contacts have a lesser image force barrier lowering due to the higher space-charge width. Due to these factors, apart from tunneling (which decides ρcB), space-charge region generation-recombination current also affects ρcN. As Nd is raised from 1018 to 1020 cm-3, ρcB falls rapidly, but ρcN varies slowly and may even increase up to 3-5 × 1018 and then falls rapidly. Further, ρcN/ρcB can be ≪1 at Nd = 1 × 1018 cm-3, reaches a peak ≫1 around Nd = 1 × 1019 cm-3, and → 1 at Nd = 1 × 1020 cm-3, e.g., for 0.8 V contact barrier on 10 nm thick n-type silicon NWs with τN = 1 ps embedded in SiO2, at T = 300 K, even a 10 nm contact extension yields a peak of 75 at Nd = 8 × 1018 cm-3. We study changes in ρcN/ρcB versus Nd behavior with R, contact geometry, ambient dielectric, surface charge, τN, T, tunneling mass, and barrier height.

Simulation of Space Charge Dynamic in Polyethylene Under DC Continuous Electrical Stress

NASA Astrophysics Data System (ADS)

Boukhari, Hamed; Rogti, Fatiha

2016-10-01

The space charge dynamic plays a very important role in the aging and breakdown of polymeric insulation materials under high voltage. This is due to the intensification of the local electric field and the attendant chemical-mechanical effects in the vicinity around the trapped charge. In this paper, we have investigated the space charge dynamic in low-density polyethylene under high direct-current voltage, which is evaluated by experimental conditions. The evaluation is on the basis of simulation using a bipolar charge transport model consisting of charge injection, transports, trapping, detrapping, and recombination phenomena. The theoretical formulation of the physical problem is based on the Poisson, the continuity, and the transport equations. Numerical results provide temporal and local distributions of the electric field, the space charge density for the different kinds of charges (net charge density, mobile and trapped of electron density, mobile hole density), conduction and displacement current densities, and the external current. The result shows the appearance of the negative packet-like space charge with a large amount of the bulk under the dc electric field of 100 kV/mm, and the induced distortion of the electric field is largely near to the anode, about 39% higher than the initial electric field applied.

TURTLE with MAD input (Trace Unlimited Rays Through Lumped Elements) -- A computer program for simulating charged particle beam transport systems and DECAY TURTLE including decay calculations

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

Carey, D.C.

1999-12-09

TURTLE is a computer program useful for determining many characteristics of a particle beam once an initial design has been achieved, Charged particle beams are usually designed by adjusting various beam line parameters to obtain desired values of certain elements of a transfer or beam matrix. Such beam line parameters may describe certain magnetic fields and their gradients, lengths and shapes of magnets, spacings between magnetic elements, or the initial beam accepted into the system. For such purposes one typically employs a matrix multiplication and fitting program such as TRANSPORT. TURTLE is designed to be used after TRANSPORT. For conveniencemore » of the user, the input formats of the two programs have been made compatible. The use of TURTLE should be restricted to beams with small phase space. The lumped element approximation, described below, precludes the inclusion of the effect of conventional local geometric aberrations (due to large phase space) or fourth and higher order. A reading of the discussion below will indicate clearly the exact uses and limitations of the approach taken in TURTLE.« less

Peripheral transverse densities of the baryon octet from chiral effective field theory and dispersion analysis

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

Alarcón, J. M.; Hiller Blin, A. N.; Vicente Vacas, M. J.

2017-05-08

The baryon electromagnetic form factors are expressed in terms of two-dimensional densities describing the distribution of charge and magnetization in transverse space at fixed light-front time. In this paper, we calculate the transverse densities of the spin-1/2 flavor-octet baryons at peripheral distances b=O(Mmore » $$-1\\atop{π}$$) using methods of relativistic chiral effective field theory (χ EFT) and dispersion analysis. The densities are represented as dispersive integrals over the imaginary parts of the form factors in the timelike region (spectral functions). The isovector spectral functions on the two-pion cut t > 4 M$$2\\atop{π}$$ are calculated using relativistic χEFT including octet and decuplet baryons. The χEFT calculations are extended into the ρ meson mass region using an N/D method that incorporates the pion electromagnetic form factor data. The isoscalar spectral functions are modeled by vector meson poles. We compute the peripheral charge and magnetization densities in the octet baryon states, estimate the uncertainties, and determine the quark flavor decomposition. Finally, the approach can be extended to baryon form factors of other operators and the moments of generalized parton distributions.« less

Extreme Spacecraft Charging in Polar Low Earth Orbit

NASA Technical Reports Server (NTRS)

Colson, Andrew D.; Minow, Joseph I.; Parker, L. Neergaard

2012-01-01

Spacecraft in low altitude, high inclination (including sun -synchronous) orbits are widely used for remote sensing of the Earth fs land surface and oceans, monitoring weather and climate, communications, scientific studies of the upper atmosphere and ionosphere, and a variety of other scientific, commercial, and military applications. These systems episodically charge to frame potentials in the kilovolt range when exposed to space weather environments characterized by a high flux of energetic (approx.10 fs kilovolt) electrons in regions of low background plasma density. Auroral charging conditions are similar in some ways to the space weather conditions in geostationary orbit responsible for spacecraft charging to kilovolt levels. We first review the physics of space environment interactions with spacecraft materials that control auroral charging rates and the anticipated maximum potentials that should be observed on spacecraft surfaces during disturbed space weather conditions. We then describe how the theoretical values compare to the observational history of extreme charging in auroral environments. Finally, a set of extreme DMSP charging events are described varying in maximum negative frame potential from approx.0.6 kV to approx.2 kV, focusing on the characteristics of the charging events that are of importance both to the space system designer and to spacecraft operators. The goal of the presentation is to bridge the gap between scientific studies of auroral charging and the need for engineering teams to understand how space weather impacts both spacecraft design and operations for vehicles on orbital trajectories that traverse auroral charging environments.

Electromagnetic Radiation Reaction in General Relativity.

NASA Astrophysics Data System (ADS)

O'Donnell, Nuala

Available from UMI in association with The British Library. This thesis examines the electromagnetic radiation reaction felt by a charged body falling freely in an external gravitational field in general relativity. The original objective was to find a new derivation of the radiation reaction force F^{i} of DeWitt and DeWitt^1 which was calculated for the special case of a point charge falling in slow motion in a weak, static gravitational field: F ^{i} = {2over 3}e^2R^{i}_{0j0 }v^{j}. This may be thought of as a local expression since it involves the particle's velocity v^{j } and the local Riemann curvature tensor R ^{i}_{0j0}. Its derivation involves integrals over the whole history of the particle, covering distances of approximately the length scale on which R^{i}_{0j0 } changes. This is different from calculations of the Abraham-Lorentz force of flat space-time involving integrals over distances only a few times the size of the charge. This work was motivated by the wish to find a "local" derivation of the local reaction force. Using Schutz's^2 local initial value method to solve the problem of a charged, rigid, spherically symmetric body moving in an external gravitational field of arbitrary metric. Calculations are done in a Riemann normal coordinate system ^3 and are only valid in a normal neighbourhood of the origin, where geodesics have not begun to cross one another. We solve Maxwell's equations for the self -force by making a slow-motion approximation and keeping terms to first order only in the Riemann tensor and velocity. It is surprising that we find no local radiation reaction. Consider two particles in a static spacetime with the same initial conditions at t = 0. Particle A is that of DeWitt and DeWitt; it feels a reaction force F^{i} = {2over 3}e^2R^{i }_{0j0}v^{j}. Particle B is accelerated from rest to the same small velocity; it feels no reaction force. The two particles therefore follow different trajectories. We conclude that there is a certain amount of history dependence in curved spacetime which is absent in flat spacetime where the Abraham-Lorentz reaction force acts equally on both particles. ftn ^1C. M. DeWitt and B. S. Brehme, Falling Charges, Phys., 1, 3 (1964). ^2B. F. Schutz, Statistical Formulation of Gravitational Radiation Reaction, Phys. Rev. D., 22, 249 (1980). ^3See for example A. Z. Petrov, Einstein Spaces, p.33, Pergamon Press (1969).

The response of a spherical tissue-equivalent proportional counter to iron particles from 200-1000 MeV/nucleon

NASA Technical Reports Server (NTRS)

Gersey, B. B.; Borak, T. B.; Guetersloh, S. B.; Zeitlin, C.; Miller, J.; Heilbronn, L.; Murakami, T.; Iwata, Y.; Chatterjee, A. (Principal Investigator)

2002-01-01

The radiation environment on board the space shuttle and the International Space Station includes high-Z and high-energy (HZE) particles that are part of the galactic cosmic radiation (GCR) spectrum. Iron-56 particles are considered to be one of the most biologically important parts of the GCR spectrum. Tissue-equivalent proportional counters (TEPCs) are used as active dosimeters on manned space flights. These TEPCs are further used to determine the average quality factor for each space mission. A TEPC simulating a 1-microm-diameter sphere of tissue was exposed as part of a particle spectrometer to (56)Fe particles at energies from 200-1000 MeV/nucleon. The response of TEPCs in terms of mean lineal energy, y(F), and dose mean lineal energy, y(D), as well as the energy deposited at different impact parameters through the detector was determined for six different incident energies of (56)Fe particles in this energy range. Calculations determined that charged-particle equilibrium was achieved for each of the six experiments. Energy depositions at different impact parameters were calculated using a radial dose distribution model, and the results were compared to experimental data.

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

DOE PAGES

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

2016-09-09

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

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

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

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing

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

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

PubMed

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

2016-10-11

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

14 CFR 1215.113 - User charges.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 5 2010-01-01 2010-01-01 false User charges. 1215.113 Section 1215.113 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION TRACKING AND DATA RELAY SATELLITE SYSTEM (TDRSS) Use and Reimbursement Policy for Non-U.S. Government Users § 1215.113 User charges. (a) The user...

14 CFR 1215.113 - User charges.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 5 2011-01-01 2010-01-01 true User charges. 1215.113 Section 1215.113 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION TRACKING AND DATA RELAY SATELLITE SYSTEM (TDRSS) Use and Reimbursement Policy for Non-U.S. Government Users § 1215.113 User charges. (a) The user...

14 CFR § 1215.113 - User charges.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 5 2014-01-01 2014-01-01 false User charges. § 1215.113 Section § 1215.113 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION TRACKING AND DATA RELAY.... (a) The user shall reimburse NASA the sum of the charges for standard and mission-unique services...

41 CFR 102-85.145 - When are customer agencies responsible for Rent charges?

Code of Federal Regulations, 2010 CFR

2010-07-01

...; or (2) All other space: Either GSA's space charges for 4 months plus the cost of tenant improvements or GSA's actual costs, whichever is less. ... PROPERTY 85-PRICING POLICY FOR OCCUPANCY IN GSA SPACE Rent Charges § 102-85.145 When are customer agencies...

Space-charge-mediated anomalous ferroelectric switching in P(VDF-TrEE) polymer films.

PubMed

Hu, Weijin; Wang, Zhihong; Du, Yuanmin; Zhang, Xi-Xiang; Wu, Tom

2014-11-12

We report on the switching dynamics of P(VDF-TrEE) copolymer devices and the realization of additional substable ferroelectric states via modulation of the coupling between polarizations and space charges. The space-charge-limited current is revealed to be the dominant leakage mechanism in such organic ferroelectric devices, and electrostatic interactions due to space charges lead to the emergence of anomalous ferroelectric loops. The reliable control of ferroelectric switching in P(VDF-TrEE) copolymers opens doors toward engineering advanced organic memories with tailored switching characteristics.

Recent applications of THERMUS

NASA Astrophysics Data System (ADS)

Wheaton, S.; Hauer, M.

2011-12-01

Some of the most recent applications of the statistical-thermal model package, THERMUS, are reviewed. These applications focus on fluctuation and correlation observables in an ideal particle and anti-particle gas in limited momentum space segments, as well as in a hadron resonance gas. In the case of the latter, a Monte Carlo event generator, utilising THERMUS functionality and assuming thermal production of hadrons, is discussed. The system under consideration is sampled grand canonically in the Boltzmann approximation. A re-weighting scheme is then introduced to account for conservation of charges (baryon number, strangeness, electric charge) and energy and momentum, effectively allowing for extrapolation of grand canonical results to the micro canonical limit. The approach utilised in this and other applications suggests improvements to existing THERMUS calculations.

Fermionic Schwinger effect and induced current in de Sitter space

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

Hayashinaka, Takahiro; Department of Physics, Graduate School of Science, The University of Tokyo,Bunkyo-ku, Tokyo, 113-0033; Fujita, Tomohiro

We explore Schwinger effect of spin 1/2 charged particles with static electric field in 1+3 dimensional de Sitter spacetime. We analytically calculate the vacuum expectation value of the spinor current which is induced by the produced particles in the electric field. The renormalization is performed with the adiabatic subtraction scheme. We find that the current becomes negative, namely it flows in the direction opposite to the electric field, if the electric field is weaker than a certain threshold value depending on the fermion mass, which is also known to happen in the case of scalar charged particles in 1+3 demore » Sitter spacetime. Contrary to the scalar case, however, the IR hyperconductivity is absent in the spinor case.« less

Space charge effects on the third order coupled resonance

NASA Astrophysics Data System (ADS)

Franchetti, Giuliano; Gilardoni, Simone; Huschauer, Alexander; Schmidt, Frank; Wasef, Raymond

2017-08-01

The effect of space charge on bunched beams has been the subject of numerous numerical and experimental studies in the first decade of 2000. Experimental campaigns performed at the CERN Proton Synchrotron in 2002 and at the GSI SIS18 in 2008 confirmed the existence of an underlying mechanism in the beam dynamics of periodic resonance crossing induced by the synchrotron motion and space charge. In this article we present an extension of the previous studies to describe the effect of space charge on a controlled coupled (2D) third order resonance. The experimental and simulation results of this latest campaign shed a new light on the difficulties of the 2D particle dynamics. We find striking experimental evidence that space charge and the coupled resonance create an unusual coupling in the phase space, leading to the formation of an asymmetric halo. Moreover, this study demonstrates a clear link between halo formation and fixed-lines.

Method for maximizing the brightness of the bunches in a particle injector by converting a highly space-charged beam to a relativistic and emittance-dominated beam

DOEpatents

Hannon, Fay

2016-08-02

A method for maximizing the brightness of the bunches in a particle injector by converting a highly space-charged beam to a relativistic and emittance-dominated beam. The method includes 1) determining the bunch charge and the initial kinetic energy of the highly space-charge dominated input beam; 2) applying the bunch charge and initial kinetic energy properties of the highly space-charge dominated input beam to determine the number of accelerator cavities required to accelerate the bunches to relativistic speed; 3) providing the required number of accelerator cavities; and 4) setting the gradient of the radio frequency (RF) cavities; and 5) operating the phase of the accelerator cavities between -90 and zero degrees of the sinusoid of phase to simultaneously accelerate and bunch the charged particles to maximize brightness, and until the beam is relativistic and emittance-dominated.

Circuital characterisation of space-charge motion with a time-varying applied bias

PubMed Central

Kim, Chul; Moon, Eun-Yi; Hwang, Jungho; Hong, Hiki

2015-01-01

Understanding the behaviour of space-charge between two electrodes is important for a number of applications. The Shockley-Ramo theorem and equivalent circuit models are useful for this; however, fundamental questions of the microscopic nature of the space-charge remain, including the meaning of capacitance and its evolution into a bulk property. Here we show that the microscopic details of the space-charge in terms of resistance and capacitance evolve in a parallel topology to give the macroscopic behaviour via a charge-based circuit or electric-field-based circuit. We describe two approaches to this problem, both of which are based on energy conservation: the energy-to-current transformation rule, and an energy-equivalence-based definition of capacitance. We identify a significant capacitive current due to the rate of change of the capacitance. Further analysis shows that Shockley-Ramo theorem does not apply with a time-varying applied bias, and an additional electric-field-based current is identified to describe the resulting motion of the space-charge. Our results and approach provide a facile platform for a comprehensive understanding of the behaviour of space-charge between electrodes. PMID:26133999

Accelerator Technology Division: Annual Report FY 1990

DTIC Science & Technology

1991-05-01

new version of PARMTEQ that includes 3-D space - charge and image- charge effects in the Figure 2.4. Preliminary concept for the SSC RFQ Linac 25...developing a better space - charge model based on the work of Sachercr. We have successfully demonstrated the ability to include off-axis effects in...a way fully consistent with the space - charge forces. Modifying BEDLAM to include these effects will leave almost all of the code (the integrator

Single event upset vulnerability of selected 4K and 16K CMOS static RAM's

NASA Technical Reports Server (NTRS)

Kolasinski, W. A.; Koga, R.; Blake, J. B.; Brucker, G.; Pandya, P.; Petersen, E.; Price, W.

1982-01-01

Upset thresholds for bulk CMOS and CMOS/SOS RAMS were deduced after bombardment of the devices with 140 MeV Kr, 160 MeV Ar, and 33 MeV O beams in a cyclotron. The trials were performed to test prototype devices intended for space applications, to relate feature size to the critical upset charge, and to check the validity of computer simulation models. The tests were run on 4 and 1 K memory cells with 6 transistors, in either hardened or unhardened configurations. The upset cross sections were calculated to determine the critical charge for upset from the soft errors observed in the irradiated cells. Computer simulations of the critical charge were found to deviate from the experimentally observed variation of the critical charge as the square of the feature size. Modeled values of series resistors decoupling the inverter pairs of memory cells showed that above some minimum resistance value a small increase in resistance produces a large increase in the critical charge, which the experimental data showed to be of questionable validity unless the value is made dependent on the maximum allowed read-write time.

Density functional theory study of defect energies and space charge distribution at a solid-oxide electrolyte surface

NASA Astrophysics Data System (ADS)

Han, Chu; Bongiorno, Angelo

2014-03-01

Yttrium-doped barium zirconate (BZY) is a proton conducting electrolyte forming a class of novel materials for new generation of solid oxide fuel cells, for hydrogen separation and purification, and for electrolysis of water. Here we use density functional theory calculations to compute the energy of protons and oxygen vacancies at the surface and in the bulk of lightly Y-doped BZY materials. We found that protons are energetically more stable at the surface termination than in the bulk of BZY by about 1 eV. In contrast, doubly-positively charged oxygen vacancies are found to form iso-energetic defects at both the terminal surface layer and in the bulk of BZY, while in the sub-surface region the defect energy raises by about 1 eV with respect to the value in the bulk. The energetic behavior of protons and oxygen vacancies in the near surface region of BZY is attributed to the competition of strain and electrostatic effects. Lattice model representations of BZY surfaces are then used in combination with Monte Carlo simulations to solve the Poisson-Boltzmann equation and investigate the implication of the results above on the structure of the space charge region at the surface of BZY materials.

Space-charge limited photocurrent.

PubMed

Mihailetchi, V D; Wildeman, J; Blom, P W M

2005-04-01

In 1971 Goodman and Rose predicted the occurrence of a fundamental electrostatic limit for the photocurrent in semiconductors at high light intensities. Blends of conjugated polymers and fullerenes are an ideal model system to observe this space-charge limit experimentally, since they combine an unbalanced charge transport, long lifetimes, high charge carrier generation efficiencies, and low mobility of the slowest charge carrier. The experimental photocurrents reveal all the characteristics of a space-charge limited photocurrent: a one-half power dependence on voltage, a three-quarter power dependence on light intensity, and a one-half power scaling of the voltage at which the photocurrent switches into full saturation with light intensity.

Dependence of the TMCI Threshold on the Space Charge Tune Shift

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

Balbekov, V.

2016-07-20

Transverse mode coupling instability of a bunch with space charge is considered in frameworks of the boxcar model. Presented results demonstrate a monotonous growth of the TMCI threshold at increasing space charge tune shift, and do not support the supposition that the monotony can be violated at a higher SC.

Reagent Anions for Charge Inversion of Polypeptide/Protein Cations in the Gas Phase

PubMed Central

He, Min; Emory, Joshua F.; McLuckey, Scott A.

2005-01-01

Various reagent anions capable of converting polypeptide cations to anions via ion/ion reactions have been investigated. The major charge inversion reaction channels include multiple proton transfer and adduct formation. Dianions composed of sulfonate groups as the negative charge carriers show essentially exclusive adduct formation in converting protonated peptides and proteins to anions. Dianions composed of carboxylate groups, on the other hand, show far more charge inversion via multiple proton transfer, with the degree of adduct formation dependent upon both the size of the polypeptide and the spacings between carboxylate groups in the dianion. More highly charged carboxylate-containing anions, such as those derived from carboxylate-terminated polyamidoamine half-generation dendrimers show charge inversion to give anion charges as high in magnitude as −4, with the degree of adduct formation being inversely related to dendrimer generation. All observations can be interpreted on the basis of charge inversion taking place via a long-lived chemical complex. The lifetime of this complex is related to the strengths and numbers of the interactions of the reactants in the complex. Calculations with model systems are fully consistent with sulfonate groups giving rise to more stable complexes. The kinetic stability of the complex can also be affected by the presence of electrostatic repulsion if it is multiply charged. In general, this situation destabilizes the complex and reduces the likelihood for observation of adducts. The findings highlight the characteristics of multiply charged anions that play roles in determining the nature of charge inversion products associated with protonated peptides and proteins. PMID:15889906

Polarization effects on spectra of spherical core/shell nanostructures: Perturbation theory against finite difference approach

NASA Astrophysics Data System (ADS)

Ibral, Asmaa; Zouitine, Asmaa; Assaid, El Mahdi; El Achouby, Hicham; Feddi, El Mustapha; Dujardin, Francis

2015-02-01

Poisson equation is solved analytically in the case of a point charge placed anywhere in a spherical core/shell nanostructure, immersed in aqueous or organic solution or embedded in semiconducting or insulating matrix. Conduction and valence band-edge alignments between core and shell are described by finite height barriers. Influence of polarization charges induced at the surfaces where two adjacent materials meet is taken into account. Original expressions of electrostatic potential created everywhere in the space by a source point charge are derived. Expressions of self-polarization potential describing the interaction of a point charge with its own image-charge are deduced. Contributions of double dielectric constant mismatch to electron and hole ground state energies as well as nanostructure effective gap are calculated via first order perturbation theory and also by finite difference approach. Dependencies of electron, hole and gap energies against core to shell radii ratio are determined in the case of ZnS/CdSe core/shell nanostructure immersed in water or in toluene. It appears that finite difference approach is more efficient than first order perturbation method and that the effect of polarization charge may in no case be neglected as its contribution can reach a significant proportion of the value of nanostructure gap.

How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.

PubMed

Kaus, Joseph W; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J Andrew; Wang, Lingle

2015-06-09

Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the ligands. This improved the root-mean-square error (RMSE) for the predicted binding free energy from 1.9 kcal/mol with the original partial charges to 1.3 kcal/mol with the corrected partial charges.

How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations

PubMed Central

2016-01-01

Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the ligands. This improved the root-mean-square error (RMSE) for the predicted binding free energy from 1.9 kcal/mol with the original partial charges to 1.3 kcal/mol with the corrected partial charges. PMID:26085821

Track structure simulations at relativistic energies: an update on cross section calculations

NASA Astrophysics Data System (ADS)

Dingfelder, Michael

Charged particle track structure simulations follow the primary, as well as all (produced) sec-ondary particles in an event-by-event matter, from starting or ejection energies down to total stopping. They provide detailed information on the spacial distributions of energy depositions, interaction types, and radical species produced. These quantities provide a starting point to describe the interaction of the radiation with matter of biological interest and to explore and estimate the effects of radiation quality on various biological responses of these systems. Of special interest is liquid water which serves as surrogate for soft tissue. Ionization and excitation cross sections for bare charged particles can be calculated within the framework of the (relativistic) plane-wave Born approximation or the (relativistic) Bethe approximation. Both theories rely on a realistic model of the dielectric response function of the material under consideration and need to address relativistic medium polarization effects like the Fermi-density effect in a consistent way. In this talk we will review and present new and updated aspects of charged particle cross section calculations for relativistic heavy ions with liquid water and other materials of biological interest. This includes an updated model for the dielectric response function of liquid water to better reflect new data from inelastic X-ray scattering (IXS) experiments using synchrotron radiation and a model for the dielectric response function of calcium, which serves as a bone surrogate. We will also discuss the implementation of relativistic effect, especially of the Fermi-density effect into the cross section calculations. This work is supported by the National Aeronautics and Space Administration (NASA), grant no. NNJ04HF39G.

Transverse mode coupling instability threshold with space charge and different wakefields

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

Balbekov, V.

Transverse mode coupling instability of a bunch with space charge and wake field is considered in frameworks of the boxcar model. Eigenfunctions of the bunch without wake are used as the basis for solution of the equations with the wake field included. Dispersion equation for the bunch eigentunes is obtained in the form of an infinite continued fraction. It is shown that influence of space charge on the instability essentially depends on the wake sign. In particular, threshold of the negative wake increases in absolute value until the space charge tune shift is rather small, and goes to zero atmore » higher space charge. The explanation of this behavior is developed by analysis of the bunch spectrum. As a result, a comparison of the results with published articles is represented.« less

Transverse mode coupling instability threshold with space charge and different wakefields

DOE PAGES

Balbekov, V.

2017-03-10

Transverse mode coupling instability of a bunch with space charge and wake field is considered in frameworks of the boxcar model. Eigenfunctions of the bunch without wake are used as the basis for solution of the equations with the wake field included. Dispersion equation for the bunch eigentunes is obtained in the form of an infinite continued fraction. It is shown that influence of space charge on the instability essentially depends on the wake sign. In particular, threshold of the negative wake increases in absolute value until the space charge tune shift is rather small, and goes to zero atmore » higher space charge. The explanation of this behavior is developed by analysis of the bunch spectrum. As a result, a comparison of the results with published articles is represented.« less

Analyzing Power Supply and Demand on the ISS

NASA Technical Reports Server (NTRS)

Thomas, Justin; Pham, Tho; Halyard, Raymond; Conwell, Steve

2006-01-01

Station Power and Energy Evaluation Determiner (SPEED) is a Java application program for analyzing the supply and demand aspects of the electrical power system of the International Space Station (ISS). SPEED can be executed on any computer that supports version 1.4 or a subsequent version of the Java Runtime Environment. SPEED includes an analysis module, denoted the Simplified Battery Solar Array Model, which is a simplified engineering model of the ISS primary power system. This simplified model makes it possible to perform analyses quickly. SPEED also includes a user-friendly graphical-interface module, an input file system, a parameter-configuration module, an analysis-configuration-management subsystem, and an output subsystem. SPEED responds to input information on trajectory, shadowing, attitude, and pointing in either a state-of-charge mode or a power-availability mode. In the state-of-charge mode, SPEED calculates battery state-of-charge profiles, given a time-varying power-load profile. In the power-availability mode, SPEED determines the time-varying total available solar array and/or battery power output, given a minimum allowable battery state of charge.

Extreme Spacecraft Charging in Polar Low Earth Orbit

NASA Technical Reports Server (NTRS)

Colson, Andrew D.; Minow, Joseph I.; NeergaardParker, Linda

2012-01-01

Spacecraft in low altitude, high inclination (including sun-synchronous) orbits are widely used for remote sensing of the Earth's land surface and oceans, monitoring weather and climate, communications, scientific studies of the upper atmosphere and ionosphere, and a variety of other scientific, commercial, and military applications. These systems episodically charge to frame potentials in the kilovolt range when exposed to space weather environments characterized by a high flux of energetic (10 s kilovolt) electrons in regions of low background plasma density which is similar in some ways to the space weather conditions in geostationary orbit responsible for spacecraft charging to kilovolt levels. We first review the physics of space environment interactions with spacecraft materials that control auroral charging rates and the anticipated maximum potentials that should be observed on spacecraft surfaces during disturbed space weather conditions. We then describe how the theoretical values compare to the observational history of extreme charging in auroral environments. Finally, a set of extreme DMSP charging events are described varying in maximum negative frame potential from 0.6 kV to 2 kV, focusing on the characteristics of the charging events that are of importance both to the space system designer and to spacecraft operators. The goal of the presentation is to bridge the gap between scientific studies of auroral charging and the need for engineering teams to understand how space weather impacts both spacecraft design and operations for vehicles on orbital trajectories that traverse auroral charging environments.

Dynamics of a lightning corona sheath—A constant field approach using the generalized traveling current source return stroke model

NASA Astrophysics Data System (ADS)

Cvetic, Jovan; Heidler, Fridolin; Markovic, Slavoljub; Radosavljevic, Radovan; Osmokrovic, Predrag

2012-11-01

A generalized lightning traveling current source return stroke model has been used to examine the characteristics of the lightning channel corona sheath surrounding a thin channel core. A model of the lightning channel consisting of a charged corona sheath and a narrow, highly conducting central core that conducts the main current flow is assumed. Strong electric field, with a predominant radial direction, has been created during the return stroke between the channel core and the outer channel sheath containing the negative charge. The return stroke process is modeled with the positive charge coming from the channel core discharging the negative leader charge in the corona sheath. The corona sheath model that predicts the charge motion in the sheath is used to derive the expressions of the sheath radius vs. time during the return stroke. According to the corona sheath model proposed earlier by Maslowski and Rakov (2006) and Maslowski et al. (2009), it consists of three zones, zone 1 (surrounding channel core with net positive charge), zone 2 (surrounding zone 1 with negative charge) and zone 3 (outer zone representing the virgin air without charges). We adopted the assumption of a constant electric field inside zone 1 of the corona sheath observed in the experimental research of corona discharges in a coaxial geometry by Cooray (2000). This assumption seems to be more realistic than the assumption of a uniform corona space charge density used previously in the study of Maslowski and Rakov (2006), Marjanovic and Cvetic (2009), and Tausanovic et al. (2010). Applying the Gauss' law on the infinitesimally small cylindrical section of the channel the expressions for time-dependence of the radii of zones 1 and 2 during the return stroke are derived. The calculations have shown that the overall channel dynamics concerning electrical discharge is roughly 50% slower and the maximum radius of zone 1 is about 33% smaller compared to the corresponding values calculated in the study of Tausanovic et al. (2010).

A Time-Space Symmetry Based Cylindrical Model for Quantum Mechanical Interpretations

NASA Astrophysics Data System (ADS)

Vo Van, Thuan

2017-12-01

Following a bi-cylindrical model of geometrical dynamics, our study shows that a 6D-gravitational equation leads to geodesic description in an extended symmetrical time-space, which fits Hubble-like expansion on a microscopic scale. As a duality, the geodesic solution is mathematically equivalent to the basic Klein-Gordon-Fock equations of free massive elementary particles, in particular, the squared Dirac equations of leptons. The quantum indeterminism is proved to have originated from space-time curvatures. Interpretation of some important issues of quantum mechanical reality is carried out in comparison with the 5D space-time-matter theory. A solution of lepton mass hierarchy is proposed by extending to higher dimensional curvatures of time-like hyper-spherical surfaces than one of the cylindrical dynamical geometry. In a result, the reasonable charged lepton mass ratios have been calculated, which would be tested experimentally.

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules.

PubMed

Ionescu, Crina-Maria; Sehnal, David; Falginella, Francesco L; Pant, Purbaj; Pravda, Lukáš; Bouchal, Tomáš; Svobodová Vařeková, Radka; Geidl, Stanislav; Koča, Jaroslav

2015-01-01

Partial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites. This paper introduces AtomicChargeCalculator (ACC), a web-based application for the calculation and analysis of atomic charges which respond to changes in molecular conformation and chemical environment. ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches. Due to its efficient implementation, ACC can handle any type of molecular system, regardless of size and chemical complexity, from drug-like molecules to biomacromolecular complexes with hundreds of thousands of atoms. ACC writes out atomic charges into common molecular structure files, and offers interactive facilities for statistical analysis and comparison of the results, in both tabular and graphical form. Due to high customizability and speed, easy streamlining and the unified platform for calculation and analysis, ACC caters to all fields of life sciences, from drug design to nanocarriers. ACC is freely available via the Internet at http://ncbr.muni.cz/ACC.

Trions in bulk and monolayer materials: Faddeev equations and hyperspherical harmonics.

PubMed

Filikhin, I; Kezerashvili, R Ya; Tsiklauri, Sh M; Vlahovic, B

2018-03-23

The negatively T - and positively T + charged trions in bulk and monolayer semiconductors are studied in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing the Faddeev equation with the Coulomb potential in 3D configuration space. Results of calculations of the binding energies for T - are consistent with previous computational studies, while the T + is unbound for all considered cases. The binding energies of trions in monolayer semiconductors are calculated using the method of hyperspherical harmonics by employing the Keldysh potential. It is shown that 2D T - and T + trions are bound and the binding energy of the positive trion is always greater than for the negative trion due to the heavier effective mass of holes. Our calculations demonstrate that screening effects play an important role in the formation of bound states of trions in 2D semiconductors.

Trions in bulk and monolayer materials: Faddeev equations and hyperspherical harmonics

NASA Astrophysics Data System (ADS)

Filikhin, I.; Kezerashvili, R. Ya; Tsiklauri, Sh M.; Vlahovic, B.

2018-03-01

The negatively T - and positively T + charged trions in bulk and monolayer semiconductors are studied in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing the Faddeev equation with the Coulomb potential in 3D configuration space. Results of calculations of the binding energies for T - are consistent with previous computational studies, while the T + is unbound for all considered cases. The binding energies of trions in monolayer semiconductors are calculated using the method of hyperspherical harmonics by employing the Keldysh potential. It is shown that 2D T - and T + trions are bound and the binding energy of the positive trion is always greater than for the negative trion due to the heavier effective mass of holes. Our calculations demonstrate that screening effects play an important role in the formation of bound states of trions in 2D semiconductors.

The Charging of Composites in the Space Environment

NASA Technical Reports Server (NTRS)

Czepiela, Steven A.

1997-01-01

Deep dielectric charging and subsequent electrostatic discharge in composite materials used on spacecraft have become greater concerns since composite materials are being used more extensively as main structural components. Deep dielectric charging occurs when high energy particles penetrate and deposit themselves in the insulating material of spacecraft components. These deposited particles induce an electric field in the material, which causes the particles to move and thus changes the electric field. The electric field continues to change until a steady state is reached between the incoming particles from the space environment and the particles moving away due to the electric field. An electrostatic discharge occurs when the electric field is greater than the dielectric strength of the composite material. The goal of the current investigation is to investigate deep dielectric charging in composite materials and ascertain what modifications have to be made to the composite properties to alleviate any breakdown issues. A 1-D model was created. The space environment, which is calculated using the Environmental Workbench software, the composite material properties, and the electric field and voltage boundary conditions are input into the model. The output from the model is the charge density, electric field, and voltage distributions as functions of the depth into the material and time. Analysis using the model show that there should be no deep dielectric charging problem with conductive composites such as carbon fiber/epoxy. With insulating materials such as glass fiber/epoxy, Kevlar, and polymers, there is also no concern of deep dielectric charging problems with average day-to-day particle fluxes. However, problems can arise during geomagnetic substorms and solar particle events where particle flux levels increase by several orders of magnitude, and thus increase the electric field in the material by several orders of magnitude. Therefore, the second part of this investigation was an experimental attempt to measure the continuum electrical properties of a carbon fiber/epoxy composite, and to create a composite with tailorable conductivity without affecting its mechanical properties. The measurement of the conductivity and dielectric strength of carbon fiber/epoxy composites showed that these properties are surface layer dominated and difficult to measure. In the second experimental task, the conductivity of a glass fiber/epoxy composite was increased by 3 orders of magnitude, dielectric constant was increased approximately by a factor of 16, with minimal change to the mechanical properties, by adding conductive carbon black to the epoxy.

Experimental and theoretical studies of the He(2+)-He system - Differential cross sections for direct, single-, and double-charge-transfer scattering at keV energies

NASA Technical Reports Server (NTRS)

Gao, R. S.; Dutta, C. M.; Lane, N. F.; Smith, K. A.; Stebbings, R. F.; Kimura, M.

1992-01-01

Measurements and calculations of differential cross sections for direct scattering, single-charge transfer, and double-charge transfer in collisions of 1.5-, 2.0-, 6.0-, and 10.0-keV (He-3)2+ with an He-4 target are reported. The measurements cover laboratory scattering angles below 1.5 deg with an angular resolution of about 0.03 deg. A quantum-mechanical molecular-state representation is employed in the calculations; in the case of single-charge transfer a two-state close-coupling calculation is carried out taking into account electron-translation effects. The theoretical calculations agree well with the experimental results for direct scattering and double-charge transfer. The present calculation identifies the origins of oscillatory structures observed in the differential cross sections.

Nucleon Axial and Electromagnetic Form Factors

NASA Astrophysics Data System (ADS)

Jang, Yong-Chull; Bhattacharya, Tanmoy; Gupta, Rajan; Lin, Huey-Wen; Yoon, Boram

2018-03-01

We present results for the isovector axial, induced pseudoscalar, electric, and magnetic form factors of the nucleon. The calculations were done using 2 + 1 + 1-flavor HISQ ensembles generated by the MILC collaboration with lattice spacings a ≈ 0.12, 0.09, 0.06 fm and pion masses Mπ ≈ 310, 220, 130 MeV. Excited-states contamination is controlled by using four-state fits to two-point correlators and by comparing two-versus three-states in three-point correlators. The Q2 behavior is analyzed using the model independent z-expansion and the dipole ansatz. Final results for the charge radii and magnetic moment are obtained using a simultaneous fit in Mπ, lattice spacing a and finite volume.

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

Kovchavtsev, A. P., E-mail: kap@isp.nsc.ru; Tsarenko, A. V.; Guzev, A. A.

The influence of electron energy quantization in a space-charge region on the accumulation capacitance of the InAs-based metal-oxide-semiconductor capacitors (MOSCAPs) has been investigated by modeling and comparison with the experimental data from Au/anodic layer(4-20 nm)/n-InAs(111)A MOSCAPs. The accumulation capacitance for MOSCAPs has been calculated by the solution of Poisson equation with different assumptions and the self-consistent solution of Schrödinger and Poisson equations with quantization taken into account. It was shown that the quantization during the MOSCAPs accumulation capacitance calculations should be taken into consideration for the correct interface states density determination by Terman method and the evaluation of gate dielectric thicknessmore » from capacitance-voltage measurements.« less

Simulation of a cascaded longitudinal space charge amplifier for coherent radiation generation

DOE PAGES

Halavanau, A.; Piot, P.

2016-03-03

Longitudinal space charge (LSC) effects are generally considered as harmful in free-electron lasers as they can seed unfavorable energy modulations that can result in density modulations with associated emittance dilution. It was pointed out, however, that such \\micro-bunching instabilities" could be potentially useful to support the generation of broadband coherent radiation. Therefore there has been an increasing interest in devising accelerator beam lines capable of controlling LSC induced density modulations. In the present paper we augment these previous investigations by combining a grid-less space charge algorithm with the popular particle-tracking program elegant. This high-fidelity model of the space charge ismore » used to benchmark conventional LSC models. We then employ the developed model to optimize the performance of a cascaded longitudinal space charge amplifier using beam parameters comparable to the ones achievable at Fermilab Accelerator Science & Technology (FAST) facility currently under commissioning at Fermilab.« less

Ultra-low current beams in UMER to model space-charge effects in high-energy proton and ion machines

NASA Astrophysics Data System (ADS)

Bernal, S.; Beaudoin, B.; Baumgartner, H.; Ehrenstein, S.; Haber, I.; Koeth, T.; Montgomery, E.; Ruisard, K.; Sutter, D.; Yun, D.; Kishek, R. A.

2017-03-01

The University of Maryland Electron Ring (UMER) has operated traditionally in the regime of strong space-charge dominated beam transport, but small-current beams are desirable to significantly reduce the direct (incoherent) space-charge tune shift as well as the tune depression. This regime is of interest to model space-charge effects in large proton and ion rings similar to those used in nuclear physics and spallation neutron sources, and also for nonlinear dynamics studies of lattices inspired on the Integrable Optics Test Accelerator (IOTA). We review the definitions of beam vs. space-charge intensities and discuss three methods for producing very small beam currents in UMER. We aim at generating 60µA - 1.0mA, 100 ns, 10 keV beams with normalized rms emittances of the order of 0.1 - 1.0µm.

WSN-Based Space Charge Density Measurement System

PubMed Central

Deng, Dawei; Yuan, Haiwen; Lv, Jianxun; Ju, Yong

2017-01-01

It is generally acknowledged that high voltage direct current (HVDC) transmission line endures the drawback of large area, because of which the utilization of cable for space charge density monitoring system is of inconvenience. Compared with the traditional communication network, wireless sensor network (WSN) shows advantages in small volume, high flexibility and strong self-organization, thereby presenting great potential in solving the problem. Additionally, WSN is more suitable for the construction of distributed space charge density monitoring system as it has longer distance and higher mobility. A distributed wireless system is designed for collecting and monitoring the space charge density under HVDC transmission lines, which has been widely applied in both Chinese state grid HVDC test base and power transmission projects. Experimental results of the measuring system demonstrated its adaptability in the complex electromagnetic environment under the transmission lines and the ability in realizing accurate, flexible, and stable demands for the measurement of space charge density. PMID:28052105

WSN-Based Space Charge Density Measurement System.

PubMed

Deng, Dawei; Yuan, Haiwen; Lv, Jianxun; Ju, Yong

2017-01-01

It is generally acknowledged that high voltage direct current (HVDC) transmission line endures the drawback of large area, because of which the utilization of cable for space charge density monitoring system is of inconvenience. Compared with the traditional communication network, wireless sensor network (WSN) shows advantages in small volume, high flexibility and strong self-organization, thereby presenting great potential in solving the problem. Additionally, WSN is more suitable for the construction of distributed space charge density monitoring system as it has longer distance and higher mobility. A distributed wireless system is designed for collecting and monitoring the space charge density under HVDC transmission lines, which has been widely applied in both Chinese state grid HVDC test base and power transmission projects. Experimental results of the measuring system demonstrated its adaptability in the complex electromagnetic environment under the transmission lines and the ability in realizing accurate, flexible, and stable demands for the measurement of space charge density.

Predicting p Ka values from EEM atomic charges

PubMed Central

2013-01-01

The acid dissociation constant p Ka is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p Ka prediction. We have evaluated the p Ka prediction capabilities of QSPR models based on empirical atomic charges calculated by the Electronegativity Equalization Method (EEM). Specifically, we collected 18 EEM parameter sets created for 8 different quantum mechanical (QM) charge calculation schemes. Afterwards, we prepared a training set of 74 substituted phenols. Additionally, for each molecule we generated its dissociated form by removing the phenolic hydrogen. For all the molecules in the training set, we then calculated EEM charges using the 18 parameter sets, and the QM charges using the 8 above mentioned charge calculation schemes. For each type of QM and EEM charges, we created one QSPR model employing charges from the non-dissociated molecules (three descriptor QSPR models), and one QSPR model based on charges from both dissociated and non-dissociated molecules (QSPR models with five descriptors). Afterwards, we calculated the quality criteria and evaluated all the QSPR models obtained. We found that QSPR models employing the EEM charges proved as a good approach for the prediction of p Ka (63% of these models had R2 > 0.9, while the best had R2 = 0.924). As expected, QM QSPR models provided more accurate p Ka predictions than the EEM QSPR models but the differences were not significant. Furthermore, a big advantage of the EEM QSPR models is that their descriptors (i.e., EEM atomic charges) can be calculated markedly faster than the QM charge descriptors. Moreover, we found that the EEM QSPR models are not so strongly influenced by the selection of the charge calculation approach as the QM QSPR models. The robustness of the EEM QSPR models was subsequently confirmed by cross-validation. The applicability of EEM QSPR models for other chemical classes was illustrated by a case study focused on carboxylic acids. In summary, EEM QSPR models constitute a fast and accurate p Ka prediction approach that can be used in virtual screening. PMID:23574978

Smart electric vehicle (EV) charging and grid integration apparatus and methods

DOEpatents

Gadh, Rajit; Mal, Siddhartha; Prabhu, Shivanand; Chu, Chi-Cheng; Sheikh, Omar; Chung, Ching-Yen; He, Lei; Xiao, Bingjun; Shi, Yiyu

2015-05-05

An expert system manages a power grid wherein charging stations are connected to the power grid, with electric vehicles connected to the charging stations, whereby the expert system selectively backfills power from connected electric vehicles to the power grid through a grid tie inverter (if present) within the charging stations. In more traditional usage, the expert system allows for electric vehicle charging, coupled with user preferences as to charge time, charge cost, and charging station capabilities, without exceeding the power grid capacity at any point. A robust yet accurate state of charge (SOC) calculation method is also presented, whereby initially an open circuit voltage (OCV) based on sampled battery voltages and currents is calculated, and then the SOC is obtained based on a mapping between a previously measured reference OCV (ROCV) and SOC. The OCV-SOC calculation method accommodates likely any battery type with any current profile.

Bulk Charging of Dielectrics in Cryogenic Space Environments

NASA Technical Reports Server (NTRS)

Minow, J. I.; Coffey, V. N.; Blackwell, W. C., Jr.; Parker, L. N.; Jun, I.; Garrett, H. B.

2007-01-01

We use a 1-D bulk charging model to evaluate dielectric charging at cryogenic temperatures relevant to space systems using passive cooling to <100K or extended operations in permanently dark lunar craters and the lunar night.

Longitudinal dynamics of an intense electron beam

NASA Astrophysics Data System (ADS)

Harris, John Richardson

2005-11-01

The dynamics of charged particle beams are governed by the particles' thermal velocities, external focusing forces, and Coulomb forces. Beams in which Coulomb forces play the dominant role are known as space charge dominated, or intense. Intense beams are of great interest for heavy ion fusion, spallation neutron sources, free-electron lasers, and other applications. In addition, all beams of interest are dominated by space charge forces when they are first created, so an understanding of space charge effects is critical to explain the later evolution of any beam. Historically, more attention has been paid to the transverse dynamics of beams. However, many interesting and important effects in beams occur along their length. These longitudinal effects can be limiting factors in many systems. For example, modulation or structure applied to the beam at low energy will evolve under space charge forces. Depending on the intended use of the beam and the nature of the modulation, this may result in improved or degraded performance. To study longitudinal dynamics in intense beams, experiments were conducted using the University of Maryland Electron Ring, a 10 keV, 100 mA electron transport system. These experiments concentrated on space charge driven changes in beam length in parabolic and rectangular beams, beam density and velocity modulation, and space charge wave propagation. Coupling between the transverse and longitudinal dynamics was also investigated. These experiments involved operating the UMER gun in space charge limited, temperature limited, triode amplification, photon limited, and hybrid modes. Results of these experiments are presented here, along with a theoretical framework for understanding the longitudinal dynamics of intense beams.

Algorithm for astronomical, point source, signal to noise ratio calculations

NASA Technical Reports Server (NTRS)

Jayroe, R. R.; Schroeder, D. J.

1984-01-01

An algorithm was developed to simulate the expected signal to noise ratios as a function of observation time in the charge coupled device detector plane of an optical telescope located outside the Earth's atmosphere for a signal star, and an optional secondary star, embedded in a uniform cosmic background. By choosing the appropriate input values, the expected point source signal to noise ratio can be computed for the Hubble Space Telescope using the Wide Field/Planetary Camera science instrument.

Simulation Studies for Inspection of the Benchmark Test with PATRASH

NASA Astrophysics Data System (ADS)

Shimosaki, Y.; Igarashi, S.; Machida, S.; Shirakata, M.; Takayama, K.; Noda, F.; Shigaki, K.

2002-12-01

In order to delineate the halo-formation mechanisms in a typical FODO lattice, a 2-D simulation code PATRASH (PArticle TRAcking in a Synchrotron for Halo analysis) has been developed. The electric field originating from the space charge is calculated by the Hybrid Tree code method. Benchmark tests utilizing three simulation codes of ACCSIM, PATRASH and SIMPSONS were carried out. These results have been confirmed to be fairly in agreement with each other. The details of PATRASH simulation are discussed with some examples.

An impedance analysis of double-stream interaction in semiconductors

NASA Technical Reports Server (NTRS)

Chen, P. W.; Durney, C. H.

1972-01-01

The electromagnetic waves propagating through a drifting semiconductor plasma are studied from a macroscopic point of view in terms of double-stream interaction. The possible existing waves (helicon waves, longitudinal waves, ordinary waves, and pseudolongitudinal waves) which depend upon the orientation of the dc external magnetic field are derived. A powerful impedance concept is introduced to investigate the wave behavior of longitudinal (space charge) waves or pseudolongitudinal waves in a semiconductor plasma. The impedances due to one- and two-carrier stream interactions were calculated theoretically.

Nucleon structure from 2+1-flavor domain-wall QCD

NASA Astrophysics Data System (ADS)

Ohta, Shigemi

2018-03-01

Nucleon-structure calculations of isovector vector-and axialvector-current form factors, transversity and scalar charge, and quark momentum and helicity fractions are reported from two recent 2+1-flavor dynamical domain-wall fermions lattice-QCD ensembles generated jointly by the RIKEN-BNL-Columbia and UKQCD Collaborations with Iwasaki × dislocation-suppressing-determinatn-ratio gauge action at inverse lattice spacing of 1.378(7) GeV and pion mass values of 249.4(3) and 172.3(3) MeV.

Multiple collision effects on the antiproton production by high energy proton (100 GeV - 1000 GeV)

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

Takahashi, Hiroshi; Powell, J.

Antiproton production rates which take into account multiple collision are calculated using a simple model. Methods to reduce capture of the produced antiprotons by the target are discussed, including geometry of target and the use of a high intensity laser. Antiproton production increases substantially above 150 GeV proton incident energy. The yield increases almost linearly with incident energy, alleviating space charge problems in the high current accelerator that produces large amounts of antiprotons.

Near contact phenomena and transient effects in far infrared photoconductors

NASA Technical Reports Server (NTRS)

Haegel, Nancy M.

1989-01-01

A combination of experimental and modeling work is summarized in two areas: first, the calculation of excess free carrier and space charge distributions near contacts and their effects on device resistivity, and second, the characterization of a slow transient response (tau approx. 1 sec) in Ge:Be detectors which is due to trapping associated with Be(+) formation. In both cases, analytical models, based on continuity and rate equations, have been developed to enable the application of these findings to a wide variety of photoconductor materials.

Computer modeling of test particle acceleration at oblique shocks

NASA Technical Reports Server (NTRS)

Decker, Robert B.

1988-01-01

The present evaluation of the basic techniques and illustrative results of charged particle-modeling numerical codes suitable for particle acceleration at oblique, fast-mode collisionless shocks emphasizes the treatment of ions as test particles, calculating particle dynamics through numerical integration along exact phase-space orbits. Attention is given to the acceleration of particles at planar, infinitessimally thin shocks, as well as to plasma simulations in which low-energy ions are injected and accelerated at quasi-perpendicular shocks with internal structure.

Negative differential mobility for negative carriers as revealed by space charge measurements on crosslinked polyethylene insulated model cables

NASA Astrophysics Data System (ADS)

Teyssedre, G.; Vu, T. T. N.; Laurent, C.

2015-12-01

Among features observed in polyethylene materials under relatively high field, space charge packets, consisting in a pulse of net charge that remains in the form of a pulse as it crosses the insulation, are repeatedly observed but without complete theory explaining their formation and propagation. Positive charge packets are more often reported, and the models based on negative differential mobility(NDM) for the transport of holes could account for some charge packets phenomenology. Conversely, NDM for electrons transport has never been reported so far. The present contribution reports space charge measurements by pulsed electroacoustic method on miniature cables that are model of HVDC cables. The measurements were realized at room temperature or with a temperature gradient of 10 °C through the insulation under DC fields on the order 30-60 kV/mm. Space charge results reveal systematic occurrence of a negative front of charges generated at the inner electrode that moves toward the outer electrode at the beginning of the polarization step. It is observed that the transit time of the front of negative charge increases, and therefore the mobility decreases, with the applied voltage. Further, the estimated mobility, in the range 10-14-10-13 m2 V-1 s-1 for the present results, increases when the temperature increases for the same condition of applied voltage. The features substantiate the hypothesis of negative differential mobility used for modelling space charge packets.

Specification of the near-Earth space environment with SHIELDS

DOE PAGES

Jordanova, Vania Koleva; Delzanno, Gian Luca; Henderson, Michael Gerard; ...

2017-11-26

Here, predicting variations in the near-Earth space environment that can lead to spacecraft damage and failure is one example of “space weather” and a big space physics challenge. A project recently funded through the Los Alamos National Laboratory (LANL) Directed Research and Development (LDRD) program aims at developing a new capability to understand, model, and predict Space Hazards Induced near Earth by Large Dynamic Storms, the SHIELDS framework. The project goals are to understand the dynamics of the surface charging environment (SCE), the hot (keV) electrons representing the source and seed populations for the radiation belts, on both macro- andmore » micro-scale. Important physics questions related to particle injection and acceleration associated with magnetospheric storms and substorms, as well as plasma waves, are investigated. These challenging problems are addressed using a team of world-class experts in the fields of space science and computational plasma physics, and state-of-the-art models and computational facilities. A full two-way coupling of physics-based models across multiple scales, including a global MHD (BATS-R-US) embedding a particle-in-cell (iPIC3D) and an inner magnetosphere (RAM-SCB) codes, is achieved. New data assimilation techniques employing in situ satellite data are developed; these provide an order of magnitude improvement in the accuracy in the simulation of the SCE. SHIELDS also includes a post-processing tool designed to calculate the surface charging for specific spacecraft geometry using the Curvilinear Particle-In-Cell (CPIC) code that can be used for reanalysis of satellite failures or for satellite design.« less

Specification of the near-Earth space environment with SHIELDS

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

Jordanova, Vania Koleva; Delzanno, Gian Luca; Henderson, Michael Gerard

Here, predicting variations in the near-Earth space environment that can lead to spacecraft damage and failure is one example of “space weather” and a big space physics challenge. A project recently funded through the Los Alamos National Laboratory (LANL) Directed Research and Development (LDRD) program aims at developing a new capability to understand, model, and predict Space Hazards Induced near Earth by Large Dynamic Storms, the SHIELDS framework. The project goals are to understand the dynamics of the surface charging environment (SCE), the hot (keV) electrons representing the source and seed populations for the radiation belts, on both macro- andmore » micro-scale. Important physics questions related to particle injection and acceleration associated with magnetospheric storms and substorms, as well as plasma waves, are investigated. These challenging problems are addressed using a team of world-class experts in the fields of space science and computational plasma physics, and state-of-the-art models and computational facilities. A full two-way coupling of physics-based models across multiple scales, including a global MHD (BATS-R-US) embedding a particle-in-cell (iPIC3D) and an inner magnetosphere (RAM-SCB) codes, is achieved. New data assimilation techniques employing in situ satellite data are developed; these provide an order of magnitude improvement in the accuracy in the simulation of the SCE. SHIELDS also includes a post-processing tool designed to calculate the surface charging for specific spacecraft geometry using the Curvilinear Particle-In-Cell (CPIC) code that can be used for reanalysis of satellite failures or for satellite design.« less

Space charge dynamic of irradiated cyanate ester/epoxy at cryogenic temperatures

NASA Astrophysics Data System (ADS)

Wang, Shaohe; Tu, Youping; Fan, Linzhen; Yi, Chengqian; Wu, Zhixiong; Li, Laifeng

2018-03-01

Glass fibre reinforced polymers (GFRPs) have been widely used as one of the main electrical insulating structures for superconducting magnets. A new type of GFRP insulation material using cyanate ester/epoxy resin as a matrix was developed in this study, and the samples were irradiated by Co-60 for 1 MGy and 5 MGy dose. Space charge distributed within the sample were tested using the pulsed electroacoustic method, and charge concentration was found at the interfaces between glass fibre and epoxy resin. Thermally stimulated current (TSC) and dc conduction current were also tested to evaluate the irradiation effect. It was supposed that charge mobility and density were suppressed at the beginning due to the crosslinking reaction, and for a higher irradiation dose, molecular chain degradation dominated and led to more sever space charge accumulation at interfaces which enhance the internal electric field higher than the external field, and transition field for conduction current was also decreased by irradiation. Space charge dynamic at cryogenic temperature was revealed by conduction current and TSC, and space charge injection was observed for the irradiated samples at 225 K, which was more obvious for the irradiated samples.

ION SOURCE WITH SPACE CHARGE NEUTRALIZATION

DOEpatents

Flowers, J.W.; Luce, J.S.; Stirling, W.L.

1963-01-22

This patent relates to a space charge neutralized ion source in which a refluxing gas-fed arc discharge is provided between a cathode and a gas-fed anode to provide ions. An electron gun directs a controlled, monoenergetic electron beam through the discharge. A space charge neutralization is effected in the ion source and accelerating gap by oscillating low energy electrons, and a space charge neutralization of the source exit beam is effected by the monoenergetic electron beam beyond the source exit end. The neutralized beam may be accelerated to any desired energy at densities well above the limitation imposed by Langmuir-Child' s law. (AEC)

Simulation of transverse modes with their intrinsic Landau damping for bunched beams in the presence of space charge

DOE PAGES

Macridin, Alexandru; Burov, Alexey; Stern, Eric; ...

2015-07-22

Transverse dipole modes in bunches with space charge are simulated using the synergia accelerator modeling package and analyzed with dynamic mode decomposition. The properties of the first three space charge modes, including their shape, damping rates, and tune shifts are described over the entire range of space charge strength. As a result, the intrinsic Landau damping predicted and estimated in 2009 by one of the authors is confirmed with a reasonable scaling factor of ≃2.4. For the KV distribution, very good agreement with PATRIC simulations performed by Kornilov and Boine-Frankenheim is obtained.

41 CFR 302-7.103 - How are the charges calculated when a carrier charges a minimum weight, but the actual weight of...

Code of Federal Regulations, 2010 CFR

2010-07-01

...-TRANSPORTATION AND TEMPORARY STORAGE OF HOUSEHOLD GOODS AND PROFESSIONAL BOOKS, PAPERS, AND EQUIPMENT (PBP&E... calculated when a carrier charges a minimum weight, but the actual weight of HHG, PBP&E and temporary storage... actual weight of HHG, PBP&E and temporary storage is less than the minimum weight charged? Charges for...

Charge Transport in Carbon Nanotubes-Polymer Composite Photovoltaic Cells

PubMed Central

Ltaief, Adnen; Bouazizi, Abdelaziz; Davenas, Joel

2009-01-01

We investigate the dark and illuminated current density-voltage (J/V) characteristics of poly(2-methoxy-5-(2’-ethylhexyloxy)1-4-phenylenevinylene) (MEH-PPV)/single-walled carbon nanotubes (SWNTs) composite photovoltaic cells. Using an exponential band tail model, the conduction mechanism has been analysed for polymer only devices and composite devices, in terms of space charge limited current (SCLC) conduction mechanism, where we determine the power parameters and the threshold voltages. Elaborated devices for MEH-PPV:SWNTs (1:1) composites showed a photoresponse with an open-circuit voltage Voc of 0.4 V, a short-circuit current density JSC of 1 µA/cm² and a fill factor FF of 43%. We have modelised the organic photovoltaic devices with an equivalent circuit, where we calculated the series and shunt resistances.

Comparison of Model Calculations of Biological Damage from Exposure to Heavy Ions with Measurements

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee Y.; Hada, Megumi; Cucinotta, Francis A.; Wu, Honglu

2014-01-01

The space environment consists of a varying field of radiation particles including high-energy ions, with spacecraft shielding material providing the major protection to astronauts from harmful exposure. Unlike low-LET gamma or X rays, the presence of shielding does not always reduce the radiation risks for energetic charged-particle exposure. Dose delivered by the charged particle increases sharply at the Bragg peak. However, the Bragg curve does not necessarily represent the biological damage along the particle path since biological effects are influenced by the track structures of both primary and secondary particles. Therefore, the ''biological Bragg curve'' is dependent on the energy and the type of the primary particle and may vary for different biological end points. Measurements of the induction of micronuclei (MN) have made across the Bragg curve in human fibroblasts exposed to energetic silicon and iron ions in vitro at two different energies, 300 MeV/nucleon and 1 GeV/nucleon. Although the data did not reveal an increased yield of MN at the location of the Bragg peak, the increased inhibition of cell progression, which is related to cell death, was found at the Bragg peak location. These results are compared to the calculations of biological damage using a stochastic Monte-Carlo track structure model, Galactic Cosmic Ray Event-based Risk Model (GERM) code (Cucinotta, et al., 2011). The GERM code estimates the basic physical properties along the passage of heavy ions in tissue and shielding materials, by which the experimental set-up can be interpreted. The code can also be used to describe the biophysical events of interest in radiobiology, cancer therapy, and space exploration. The calculation has shown that the severely damaged cells at the Bragg peak are more likely to go through reproductive death, the so called "overkill".

Effect of glycine functionalization of 2D titanium carbide (MXene) on charge storage

DOE PAGES

Chen, Chi; Boota, Muhammad; Urbankowski, Patrick; ...

2018-02-20

Restacking of two-dimensional (2D) flakes reduces the accessibility of electrolyte ions and is a problem in energy storage and other applications. Organic molecules can be used to prevent restacking and keep the interlayer space open. In this paper, we report on a combined theoretical and experimental investigation of the interaction between 2D titanium carbide (MXene), Ti 3C 2T x, and glycine. From first principle calculations, we presented the functionalization of glycine on the Ti 3C 2O 2 surface, evidenced by the shared electrons between Ti and N atoms. To experimentally validate our predictions, we synthesized flexible freestanding films of Timore » 3C 2T x/glycine hybrids. X-ray diffraction and X-ray photoelectron spectroscopy confirmed the increased interlayer spacing and possible Ti–N bonding, respectively, which agree with our theoretical predictions. Finally, the Ti 3C 2T x/glycine hybrid films exhibited an improved rate and cycling performances compared to pristine Ti 3C 2T x, possibly due to better charge percolation within expanded Ti 3C 2T x.« less

Spin polarized and density modulated phases in symmetric electron-electron and electron-hole bilayers.

PubMed

Kumar, Krishan; Moudgil, R K

2012-10-17

We have studied symmetric electron-electron and electron-hole bilayers to explore the stable homogeneous spin phase and the feasibility of inhomogeneous charge-/spin-density ground states. The former is resolved by comparing the ground-state energies in states of different spin polarizations, while the latter is resolved by searching for a divergence in the wavevector-dependent static charge/spin susceptibility. For this endeavour, we have used the dielectric approach within the self-consistent mean-field theory of Singwi et al. We find that the inter-layer interactions tend to change an abrupt spin-polarization transition of an isolated layer into a nearly gradual one, even though the partially spin-polarized phases are not clearly stable within the accuracy of our calculation. The transition density is seen to decrease with a reduction in layer spacing, implying a suppression of spin polarization by inter-layer interactions. Indeed, the suppression shows up distinctly in the spin susceptibility computed from the spin-polarization dependence of the ground-state energy. However, below a critical layer spacing, the unpolarized liquid becomes unstable against a charge-density-wave (CDW) ground state at a density preceding full spin polarization, with the transition density for the CDW state increasing on further reduction in the layer spacing. Due to attractive e-h correlations, the CDW state is found to be more pronounced in the e-h bilayer. On the other hand, the static spin susceptibility diverges only in the long-wavelength limit, which simply represents a transition to the homogeneous spin-polarized phase.

Near-field spatial mapping of strongly interacting multiple plasmonic infrared antennas.

PubMed

Grefe, Sarah E; Leiva, Daan; Mastel, Stefan; Dhuey, Scott D; Cabrini, Stefano; Schuck, P James; Abate, Yohannes

2013-11-21

Near-field dipolar plasmon interactions of multiple infrared antenna structures in the strong coupling limit are studied using scattering-type scanning near-field optical microscope (s-SNOM) and theoretical finite-difference time-domain (FDTD) calculations. We monitor in real-space the evolution of plasmon dipolar mode of a stationary antenna structure as multiple resonantly matched dipolar plasmon particles are closely approaching it. Interparticle separation, length and polarization dependent studies show that the cross geometry structure favors strong interparticle charge-charge, dipole-dipole and charge-dipole Coulomb interactions in the nanometer scale gap region, which results in strong field enhancement in cross-bowties and further allows these structures to be used as polarization filters. The nanoscale local field amplitude and phase maps show that due to strong interparticle Coulomb coupling, cross-bowtie structures redistribute and highly enhance the out-of-plane (perpendicular to the plane of the sample) plasmon near-field component at the gap region relative to ordinary bowties.

Plasma bullet current measurements in a free-stream helium capillary jet

NASA Astrophysics Data System (ADS)

Oh, Jun-Seok; Walsh, James L.; Bradley, James W.

2012-06-01

A commercial current monitor has been used to measure the current associated with plasma bullets created in both the positive and negative half cycles of the sinusoidal driving voltage sustaining a plasma jet. The maximum values of the positive bullet current are typically ˜750 µA and persist for 10 µs, while the peaks in the negative current of several hundred μA are broad, persisting for about 40 µs. From the time delay of the current peaks with increasing distance from the jet nozzle, an average bullet propagation speed has been measured; the positive and negative bullets travel at 17.5 km s-1 and 3.9 km s-1 respectively. The net space charge associated with the bullet(s) has also been calculated; the positive and negative bullets contain a similar net charge of the order of 10-9 C measured at all monitor positions, with estimated charged particle densities nb of ˜1010-1011 cm-3 in the bullet.

Physical consequences of the mitochondrial targeting of single-walled carbon nanotubes probed computationally

NASA Astrophysics Data System (ADS)

Chistyakov, V. A.; Zolotukhin, P. V.; Prazdnova, E. V.; Alperovich, I.; Soldatov, A. V.

2015-06-01

Experiments by F. Zhou and coworkers (2010) [16] showed that mitochondria are the main target of the cellular accumulation of single-walled carbon nanotubes (SWCNTs). Our in silico experiments, based on geometrical optimization of the system consisting of SWCNT+proton within Density Functional Theory, revealed that protons can bind to the outer side of SWCNT so generating a positive charge. Calculation results allow one to propose the following mechanism of SWCNTs mitochondrial targeting. SWCNTs enter the space between inner and outer membranes of mitochondria, where the excess of protons has been formed by diffusion. In this compartment SWCNTs are loaded with protons and acquire positive charges distributed over their surface. Protonation of hydrophobic SWCNTs can also be carried out within the mitochondrial membrane through interaction with the protonated ubiquinone. Such "charge loaded" particles can be transferred as "Sculachev ions" through the inner membrane of the mitochondria due to the potential difference generated by the inner membrane. Physiological consequences of the described mechanism are discussed.

On improving the algorithm efficiency in the particle-particle force calculations

NASA Astrophysics Data System (ADS)

Kozynchenko, Alexander I.; Kozynchenko, Sergey A.

2016-09-01

The problem of calculating inter-particle forces in the particle-particle (PP) simulation models takes an important place in scientific computing. Such simulation models are used in diverse scientific applications arising in astrophysics, plasma physics, particle accelerators, etc., where the long-range forces are considered. The inverse-square laws such as Coulomb's law of electrostatic forces and Newton's law of universal gravitation are the examples of laws pertaining to the long-range forces. The standard naïve PP method outlined, for example, by Hockney and Eastwood [1] is straightforward, processing all pairs of particles in a double nested loop. The PP algorithm provides the best accuracy of all possible methods, but its computational complexity is O (Np2), where Np is a total number of particles involved. Too low efficiency of the PP algorithm seems to be the challenging issue in some cases where the high accuracy is required. An example can be taken from the charged particle beam dynamics where, under computing the own space charge of the beam, so-called macro-particles are used (see e.g., Humphries Jr. [2], Kozynchenko and Svistunov [3]).

Spectroscopic investigations using density functional theory on 2-methoxy- 4(phenyliminomethyl)phenol: A non linear optical material

NASA Astrophysics Data System (ADS)

Hijas, K. M.; Madan Kumar, S.; Byrappa, K.; Geethakrishnan, T.; Jeyaram, S.; Nagalakshmi, R.

2018-03-01

Single crystals of 2-methoxy-4(phenyliminomethyl)phenol were grown from ethanol by slow evaporation solution growth technique. Single crystal X-ray diffraction experiment reveals the crystallization in orthorhombic system having non-centrosymmetric space group C2221. Geometrical optimization by density functional theory method was carried out using Gaussian program and compared with experimental results. Detailed experimental and theoretical vibrational analyses were carried out and the results were correlated to find close agreement. Thermal analyses show the material is thermally stable with a melting point of 159 °C. Natural bond orbital analysis was carried out to explain charge transfer interactions through hydrogen bonding. Relatively smaller HOMO-LUMO band gap favors the non linear optical activity of the molecule. Natural population analysis and molecular electrostatic potential calculations visualize the charge distribution in an isolated molecule. Calculated first-order molecular hyperpolarizability and preliminary second harmonic generation test carried out using Kurtz-Perry technique establish 2-methoxy-4(phenyliminomethyl)phenol crystal as a good non linear optical material. Z-scan proposes the material for reverse saturable absorption.

Percolation Thresholds in Angular Grain media: Drude Directed Infiltration

NASA Astrophysics Data System (ADS)

Priour, Donald

Pores in many realistic systems are not well delineated channels, but are void spaces among grains impermeable to charge or fluid flow which comprise the medium. Sparse grain concentrations lead to permeable systems, while concentrations in excess of a critical density block bulk fluid flow. We calculate percolation thresholds in porous materials made up of randomly placed (and oriented) disks, tetrahedrons, and cubes. To determine if randomly generated finite system samples are permeable, we deploy virtual tracer particles which are scattered (e.g. specularly) by collisions with impenetrable angular grains. We hasten the rate of exploration (which would otherwise scale as ncoll1 / 2 where ncoll is the number of collisions with grains if the tracers followed linear trajectories) by considering the tracer particles to be charged in conjunction with a randomly directed uniform electric field. As in the Drude treatment, where a succession of many scattering events leads to a constant drift velocity, tracer displacements on average grow linearly in ncoll. By averaging over many disorder realizations for a variety of systems sizes, we calculate the percolation threshold and critical exponent which characterize the phase transition.

Space and surface charge behavior analysis of charge-eliminated polymer films

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

Oda, Tetsuji; Takashima, Kazunori; Ichiyama, Shinichiro

1995-12-31

Charge behavior of corona-charged or charge eliminated polymer films being dipped in the city water were studied. They were polytetrafluoroethylene (PTFE teflon{trademark}), polypropylene (PP), low density or high density polyethylene (LDPE or HDPE) thin films which are as grown (native) or plasma-processed. The plasma processing at low pressure was tested as antistatic processing. Charge elimination was done by being dipped in alcohol or city water. TSDC analysis and surface charge profile measurement were done for both charged and charge eliminated polymer films. Surface charge density of plasma processed polymer films just after corona charging is roughly the same as thatmore » of an original film. There is little difference between surface charge density profile of a native film and that of a plasma processed film. A large hetero current peak of TSDC was observed at room temperature for a processed film. It was found that the hetero peak disappears after charge elimination process. A pressure pulse wave method by using a pulse-driven piezoelectric PVDF polymer film as a piezoelectric actuator was newly developed to observe real space charge distribution. A little difference of internal space charge distribution between the plasma processed film and the native one after corona charging is found.« less

Insight into the Dzyaloshinskii-Moriya interaction through first-principles study of chiral magnetic structures

NASA Astrophysics Data System (ADS)

Sandratskii, L. M.

2017-07-01

The purpose of the paper is to gain deeper insight into microscopic formation of the Dzyaloshinskii-Moriya interaction (DMI). The paper aims at the development of the physical picture able to address apparently contradicting conclusions of recent studies concerning the location of the DMI energy in the real and reciprocal spaces as well as the relation between values of the atomic moments and the DMI strength. The main tools of our study are the first-principles calculations of the energies of the spiral magnetic states with opposite chiralities. We suggest a method of the calculation of the spiral structures with account for the spin-orbit coupling (SOC). It is based on the application of the generalized Bloch theorem and generalized Bloch functions and allows to reduce the consideration of arbitrary incommensurate spiral to small chemical unit cell. The method neglects the anisotropy in the plane orthogonal to the rotation axis of the spirals that does not influence importantly the DMI energy. For comparison, the supercell calculation with full account for the SOC is performed. The concrete calculations are performed for the Co/Pt bilayer. We consider the distribution of the DMI energy in both real and reciprocal spaces and the dependence of the DMI on the number of electrons. The results of the calculations reveal a number of energy compensations in the formation of the DMI. Thus, the partial atomic contributions as functions of the spiral wave vector q are nonmonotonic and have strongly varying slopes. However, in the total DMI energy these atom-related features compensate each other, resulting in a smooth q dependence. The reason for the peculiar form of the partial DMI contributions is a q -dependent difference in the charge distribution between q and -q spirals. The strongly q -dependent relation between atomic contributions shows that the real-space distribution of the DMI energy obtained for a selected q value cannot be considered as a general characteristic of a given material. Our study shows that it is physically most consistent to consider the electronic hybridization as a primary effect reflecting the nature of the DMI whereas the q -dependent real-space distribution of the DMI energy is a consequence of the complex processes in the electronic structure including the charge transfer process. The physical process of the DMI formation is connected with the difference in the hybridization of the Co and Pt states for q and -q spirals under the influence of the SOC and broken spatial inversion. It depends sensitively on details of the electronic structure. The calculations with constraints on the values of the Co and Pt atomic moments show that there is no direct relation between these atomic quantities and the DMI strength since the details of the electronic structure crucial for the DMI are not reflected in these integral characteristics. The application of the method to the calculation of the magnon energies in systems with DMI is briefly addressed.

Space charge characteristics of fluorinated polyethylene: Different effects of fluorine and oxygen

NASA Astrophysics Data System (ADS)

Zhao, Ni; Nie, Yongjie; Li, Shengtao

2018-04-01

Direct fluorination are proved having obvious effect on space charge characteristics of polyethylene. It is believed that fluorine has a positive effect on suppressing space charge injection while oxygen impurity has a negative effect. However, the mechanism for the opposite effect of fluorine and oxygen is still not clear. In this paper, the different effects of fluorine and oxygen on space charge characteristics of fluorinated low density polyethylene (LDPE) are investigated on the basis of dielectric property, chemical constitutes and trap performance of surface fluorinated layers. The results show that direct fluorination has obvious effect on chemical constitutes and dielectric properties of surface fluorinated layer. Introduced fluorine is the main factor for suppressing charge injection from the electrodes, because it seriously changes the chemical constitutes and further the trap properties of the surface fluorinated layer. While introduction of oxygen results in heterocharges and makes space charge distribution complex, due to the ionization of generated small groups like C=O containing groups. Moreover, direct fluorination will result in cleavage of some LDPE molecules whatever there is oxygen impurity or not.

Space-charge Effect on Electroresistance in Metal-Ferroelectric-Metal capacitors

PubMed Central

Tian, Bo Bo; Liu, Yang; Chen, Liu Fang; Wang, Jian Lu; Sun, Shuo; Shen, Hong; Sun, Jing Lan; Yuan, Guo Liang; Fusil, Stéphane; Garcia, Vincent; Dkhil, Brahim; Meng, Xiang Jian; Chu, Jun Hao

2015-01-01

Resistive switching through electroresistance (ER) effect in metal-ferroelectric-metal (MFM) capacitors has attracted increasing interest due to its potential applications as memories and logic devices. However, the detailed electronic mechanisms resulting in large ER when polarisation switching occurs in the ferroelectric barrier are still not well understood. Here, ER effect up to 1000% at room temperature is demonstrated in C-MOS compatible MFM nanocapacitors with a 8.8 nm-thick poly(vinylidene fluoride) (PVDF) homopolymer ferroelectric, which is very promising for silicon industry integration. Most remarkably, using theory developed for metal-semiconductor rectifying contacts, we derive an analytical expression for the variation of interfacial barrier heights due to space-charge effect that can interpret the observed ER response. We extend this space-charge model, related to the release of trapped charges by defects, to MFM structures made of ferroelectric oxides. This space-charge model provides a simple and straightforward tool to understand recent unusual reports. Finally, this work suggests that defect-engineering could be an original and efficient route for tuning the space-charge effect and thus the ER performances in future electronic devices. PMID:26670138

Space-charge Effect on Electroresistance in Metal-Ferroelectric-Metal capacitors

NASA Astrophysics Data System (ADS)

Tian, Bo Bo; Liu, Yang; Chen, Liu Fang; Wang, Jian Lu; Sun, Shuo; Shen, Hong; Sun, Jing Lan; Yuan, Guo Liang; Fusil, Stéphane; Garcia, Vincent; Dkhil, Brahim; Meng, Xiang Jian; Chu, Jun Hao

2015-12-01

Resistive switching through electroresistance (ER) effect in metal-ferroelectric-metal (MFM) capacitors has attracted increasing interest due to its potential applications as memories and logic devices. However, the detailed electronic mechanisms resulting in large ER when polarisation switching occurs in the ferroelectric barrier are still not well understood. Here, ER effect up to 1000% at room temperature is demonstrated in C-MOS compatible MFM nanocapacitors with a 8.8 nm-thick poly(vinylidene fluoride) (PVDF) homopolymer ferroelectric, which is very promising for silicon industry integration. Most remarkably, using theory developed for metal-semiconductor rectifying contacts, we derive an analytical expression for the variation of interfacial barrier heights due to space-charge effect that can interpret the observed ER response. We extend this space-charge model, related to the release of trapped charges by defects, to MFM structures made of ferroelectric oxides. This space-charge model provides a simple and straightforward tool to understand recent unusual reports. Finally, this work suggests that defect-engineering could be an original and efficient route for tuning the space-charge effect and thus the ER performances in future electronic devices.

Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

NASA Astrophysics Data System (ADS)

Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

2016-05-01

Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms that the adiabatic approximation provides an effective scheme to compute fission fragment yields. It also suggests that, at least in the framework of nuclear DFT, three-dimensional collective spaces may be a prerequisite to reach 10% accuracy in predicting pre-neutron emission fission fragment yields.

Charged-particle emission tomography

NASA Astrophysics Data System (ADS)

Ding, Yijun

Conventional charged-particle imaging techniques--such as autoradiography-- provide only two-dimensional (2D) images of thin tissue slices. To get volumetric information, images of multiple thin slices are stacked. This process is time consuming and prone to distortions, as registration of 2D images is required. We propose a direct three-dimensional (3D) autoradiography technique, which we call charged-particle emission tomography (CPET). This 3D imaging technique enables imaging of thick sections, thus increasing laboratory throughput and eliminating distortions due to registration. In CPET, molecules or cells of interest are labeled so that they emit charged particles without significant alteration of their biological function. Therefore, by imaging the source of the charged particles, one can gain information about the distribution of the molecules or cells of interest. Two special case of CPET include beta emission tomography (BET) and alpha emission tomography (alphaET), where the charged particles employed are fast electrons and alpha particles, respectively. A crucial component of CPET is the charged-particle detector. Conventional charged-particle detectors are sensitive only to the 2-D positions of the detected particles. We propose a new detector concept, which we call particle-processing detector (PPD). A PPD measures attributes of each detected particle, including location, direction of propagation, and/or the energy deposited in the detector. Reconstruction algorithms for CPET are developed, and reconstruction results from simulated data are presented for both BET and alphaET. The results show that, in addition to position, direction and energy provide valuable information for 3D reconstruction of CPET. Several designs of particle-processing detectors are described. Experimental results for one detector are discussed. With appropriate detector design and careful data analysis, it is possible to measure direction and energy, as well as position of each detected particle. The null functions of CPET with PPDs that measure different combinations of attributes are calculated through singular-value decomposition. In general, the more particle attributes are measured from each detection event, the smaller the null space of CPET is. In other words, the higher dimension the data space is, the more information about an object can be recovered from CPET.

Comparison of currents predicted by NASCAP/LEO model simulations with elementary Langmuir-type bare probe models for an insulated cable containing a single pinhole

NASA Technical Reports Server (NTRS)

Galofaro, Joel T.

1990-01-01

The behavior of a defect in the insulation of a short biased section of cable in a Low Earth Orbit (LEO) space environment was examined. Such studies are of the utmost importance for large space power systems where great quantities of cabling will be deployed. An insulated probe containing a pinhole was placed into a hypothetical high speed LEO plasma. The NASA Charging Analyzer Program (NASCAP/LEO) was used to explore sheath growth about the probe as a function of applied voltage and to predict I-V behavior. A set of independent current calculations using Langmuir's formulations for concentric spheres and coaxial cylinders were also performed. The case of concentric spheres was here extended to include the case of concentric hemispheres. Several simple Langmuir-type models were then constructed to bracket the current collected by the cable. The space-charge sheath radius and impact parameters were used to determine the proper current regime. I-V curves were plotted for the models and comparisons were made with NASCAP/LEO results. Finally, NASCAP/LEO potential contours and surface cell potential plots were examined to explain interesting features in the NASCAP/LEO I-V curve.

Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

NASA Astrophysics Data System (ADS)

Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

2018-04-01

The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

Ground-Based High-Power Microwave Decoy Discrimination System.

DTIC Science & Technology

1987-12-23

understanding of plasma instabilities, self-induced magnetic effects , space - charge considerations, production of ion currents, etc. 3.3.4 Cross-Field...breakdown, due to small potential differences. Interaction volumes can therefore be large, avoiding breakdown and space - charge effects (at the price...the interference of the incident and reflected wave, and by the electrostatic forces of the surface (positive) and space charge (negative) trapped in

Radial overlap correction to superallowed 0+→0+ β decay reexamined

NASA Astrophysics Data System (ADS)

Xayavong, L.; Smirnova, N. A.

2018-02-01

Within the nuclear shell model, we investigate the correction δR O to the Fermi matrix element due to a mismatch between proton and neutron single-particle radial wave functions. Eight superallowed 0+→0+ β decays in the s d shell, comprising 22Mg, Alm26, 26Si, 30S, 34Cl, 34Ar, Km38, and 38Ca, are reexamined. The radial wave functions are obtained from a spherical Woods-Saxon potential whose parametrizations are optimized in a consistent adjustment of the depth and the length parameters to relevant experimental observables, such as nucleon separation energies and charge radii, respectively. The chosen fit strategy eliminates the strong dependence of the radial mismatch correction to a specific parametrization, except for calculations with an additional surface-peaked term. As an improvement, our model proposes a new way to calculate the charge radii, based on a parentage expansion which accounts for correlations beyond the extreme independent-particle model. Apart from the calculations with a surface-peak term and the cases where we used a different model space, the new sets of δR O are in general agreement with the earlier result of Towner and Hardy [Phys. Rev. C 66, 035501 (2002), 10.1103/PhysRevC.66.035501]. Small differences of the corrected average F t ¯ value are observed.

Design guidelines for assessing and controlling spacecraft charging effects

NASA Technical Reports Server (NTRS)

Purvis, C. K.; Garrett, H. B.; Whittlesey, A. C.; Stevens, N. J.

1984-01-01

The need for uniform criteria, or guidelines, to be used in all phases of spacecraft design is discussed. Guidelines were developed for the control of absolute and differential charging of spacecraft surfaces by the lower energy space charged particle environment. Interior charging due to higher energy particles is not considered. A guide to good design practices for assessing and controlling charging effects is presented. Uniform design practices for all space vehicles are outlined.

Design guidelines for assessing and controlling spacecraft charging effects

NASA Technical Reports Server (NTRS)

Purvis, C. K.; Garrett, H. B.; Whittlesey, A.; Stevens, N. J.

1985-01-01

The need for uniform criteria, or guidelines, to be used in all phases of spacecraft design is discussed. Guidelines were developed for the control of absolute and differential charging of spacecraft surfaces by the lower energy space charged particle environment. Interior charging due to higher energy particles is not considered. A guide to good design practices for assessing and controlling charging effects is presented. Uniform design practices for all space vehicles are outlined.

The influence of pre-conditioning on space charge formation in LDPE

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

Fleming, R.J.; Henriksen, M.; Holboell, J.T.

1996-12-31

In this paper the authors present space charge accumulation data for planar low density polyethylene samples subjected to 20kV/mm dc fields at room temperature. The data were obtained using the laser-induced-pressure-pulse (LIPP) technique. Some of the samples were conditioned by holding them at 40 C in short-circuit at rotary pump pressure for 48hr prior to measurement. Such conditioning had no consistent effect on the space charge. The extent of charge injection/extraction at the semicon electrodes appeared to vary considerably between samples.

40 CFR 98.433 - Calculating GHG contained in pre-charged equipment or closed-cell foams.

Code of Federal Regulations, 2014 CFR

2014-07-01

...-charged equipment or closed-cell foams. 98.433 Section 98.433 Protection of Environment ENVIRONMENTAL... Exporters of Fluorinated Greenhouse Gases Contained in Pre-Charged Equipment or Closed-Cell Foams § 98.433 Calculating GHG contained in pre-charged equipment or closed-cell foams. (a) The total mass of each...

40 CFR 98.433 - Calculating GHG contained in pre-charged equipment or closed-cell foams.

Code of Federal Regulations, 2013 CFR

2013-07-01

...-charged equipment or closed-cell foams. 98.433 Section 98.433 Protection of Environment ENVIRONMENTAL... Exporters of Fluorinated Greenhouse Gases Contained in Pre-Charged Equipment or Closed-Cell Foams § 98.433 Calculating GHG contained in pre-charged equipment or closed-cell foams. (a) The total mass of each...

40 CFR 98.433 - Calculating GHG contained in pre-charged equipment or closed-cell foams.

Code of Federal Regulations, 2011 CFR

2011-07-01

...-charged equipment or closed-cell foams. 98.433 Section 98.433 Protection of Environment ENVIRONMENTAL... Exporters of Fluorinated Greenhouse Gases Contained in Pre-Charged Equipment or Closed-Cell Foams § 98.433 Calculating GHG contained in pre-charged equipment or closed-cell foams. (a) The total mass of each...

40 CFR 98.433 - Calculating GHG contained in pre-charged equipment or closed-cell foams.

Code of Federal Regulations, 2012 CFR

2012-07-01

...-charged equipment or closed-cell foams. 98.433 Section 98.433 Protection of Environment ENVIRONMENTAL... Exporters of Fluorinated Greenhouse Gases Contained in Pre-Charged Equipment or Closed-Cell Foams § 98.433 Calculating GHG contained in pre-charged equipment or closed-cell foams. (a) The total mass of each...

Negative differential mobility for negative carriers as revealed by space charge measurements on crosslinked polyethylene insulated model cables

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

Teyssedre, G., E-mail: gilbert.teyssedre@laplace.univ-tlse.fr; Laurent, C.; CNRS, LAPLACE, F-31062 Toulouse

Among features observed in polyethylene materials under relatively high field, space charge packets, consisting in a pulse of net charge that remains in the form of a pulse as it crosses the insulation, are repeatedly observed but without complete theory explaining their formation and propagation. Positive charge packets are more often reported, and the models based on negative differential mobility(NDM) for the transport of holes could account for some charge packets phenomenology. Conversely, NDM for electrons transport has never been reported so far. The present contribution reports space charge measurements by pulsed electroacoustic method on miniature cables that are modelmore » of HVDC cables. The measurements were realized at room temperature or with a temperature gradient of 10 °C through the insulation under DC fields on the order 30–60 kV/mm. Space charge results reveal systematic occurrence of a negative front of charges generated at the inner electrode that moves toward the outer electrode at the beginning of the polarization step. It is observed that the transit time of the front of negative charge increases, and therefore the mobility decreases, with the applied voltage. Further, the estimated mobility, in the range 10{sup −14}–10{sup −13} m{sup 2} V{sup −1} s{sup −1} for the present results, increases when the temperature increases for the same condition of applied voltage. The features substantiate the hypothesis of negative differential mobility used for modelling space charge packets.« less

Charge transfer in TATB and HMX under extreme conditions.

PubMed

Zhang, Chaoyang; Ma, Yu; Jiang, Daojian

2012-11-01

Charge transfer is usually accompanied by structural changes in materials under different conditions. However, the charge transfer in energetic materials that are subjected to extreme conditions has seldom been explored by researchers. In the work described here, the charge transfer in single molecules and unit cells of the explosives TATB and HMX under high temperatures and high pressures was investigated by performing static and dynamic calculations using three DFT methods, including the PWC functional of LDA, and the BLYP and PBE functionals of GGA. The results showed that negative charge is transferred from the nitro groups of molecular or crystalline TATB and HMX when they are heated. All DFT calculations for the compressed TATB unit cell indicate that, generally, negative charge transfer occurs to its nitro groups as the compression increases. PWC and PBE calculations for crystalline HMX show that negative charge is first transferred to the nitro groups but, as the compression increases, the negative charge is transferred from the nitro groups. However, the BLYP calculations indicated that there was gradual negative charge transfer to the nitro groups of HMX, similar to the case for TATB. The unrelaxed state of the uniformly compressed TATB causes negative charge to be transferred from its nitro groups, in contrast to what is seen in the relaxed state. Charge transfer in TATB is predicted to occur much more easily than in HMX.

Vacuum space charge effects in sub-picosecond soft X-ray photoemission on a molecular adsorbate layer

DOE PAGES

Dell'Angela, M.; Anniyev, T.; Beye, M.; ...

2015-03-01

Vacuum space charge-induced kinetic energy shifts of O 1s and Ru 3d core levels in femtosecond soft X-ray photoemission spectra (PES) have been studied at a free electron laser (FEL) for an oxygen layer on Ru(0001). We fully reproduced the measurements by simulating the in-vacuum expansion of the photoelectrons and demonstrate the space charge contribution of the high-order harmonics in the FEL beam. Employing the same analysis for 400 nm pump-X-ray probe PES, we can disentangle the delay dependent Ru 3d energy shifts into effects induced by space charge and by lattice heating from the femtosecond pump pulse.

Vacuum space charge effects in sub-picosecond soft X-ray photoemission on a molecular adsorbate layer.

PubMed

Dell'Angela, M; Anniyev, T; Beye, M; Coffee, R; Föhlisch, A; Gladh, J; Kaya, S; Katayama, T; Krupin, O; Nilsson, A; Nordlund, D; Schlotter, W F; Sellberg, J A; Sorgenfrei, F; Turner, J J; Öström, H; Ogasawara, H; Wolf, M; Wurth, W

2015-03-01

Vacuum space charge induced kinetic energy shifts of O 1s and Ru 3d core levels in femtosecond soft X-ray photoemission spectra (PES) have been studied at a free electron laser (FEL) for an oxygen layer on Ru(0001). We fully reproduced the measurements by simulating the in-vacuum expansion of the photoelectrons and demonstrate the space charge contribution of the high-order harmonics in the FEL beam. Employing the same analysis for 400 nm pump-X-ray probe PES, we can disentangle the delay dependent Ru 3d energy shifts into effects induced by space charge and by lattice heating from the femtosecond pump pulse.

The first radial-mode Lorentzian Landau damping of dust acoustic space-charge waves

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

Lee, Myoung-Jae; Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr; Department of Applied Physics and Department of Bionanotechnology, Hanyang University, Ansan, Kyunggi-Do 15588

2016-05-15

The dispersion properties and the first radial-mode Lorentzian Landau damping of a dust acoustic space-charge wave propagating in a cylindrical waveguide dusty plasma which contains nonthermal electrons and ions are investigated by employing the normal mode analysis and the method of separation of variables. It is found that the frequency of dust acoustic space-charge wave increases as the wave number increases as well as the radius of cylindrical plasma does. However, the nonthermal property of the Lorentzian plasma is found to suppress the wave frequency of the dust acoustic space-charge wave. The Landau damping rate of the dust acoustic space-chargemore » wave is derived in a cylindrical waveguide dusty plasma. The damping of the space-charge wave is found to be enhanced as the radius of cylindrical plasma and the nonthermal property increase. The maximum Lorentzian Landau damping rate is also found in a cylindrical waveguide dusty plasma. The variation of the wave frequency and the Landau damping rate due to the nonthermal character and geometric effects are also discussed.« less

Engineering charge ordering into multiferroicity

NASA Astrophysics Data System (ADS)

He, Xu; Jin, Kui-juan

2016-04-01

Multiferroic materials have attracted great interest but are rare in nature. In many transition-metal oxides, charge ordering and magnetic ordering coexist, so that a method of engineering charge-ordered materials into ferroelectric materials would lead to a large class of multiferroic materials. We propose a strategy for designing new ferroelectric or even multiferroic materials by inserting a spacing layer into each two layers of charge-ordered materials and artificially making a superlattice. One example of the model demonstrated here is the perovskite (LaFeO3)2/LaTiO3 (111) superlattice, in which the LaTiO3 layer acts as the donor and the spacing layer, and the LaFeO3 layer is half doped and performs charge ordering. The collaboration of the charge ordering and the spacing layer breaks the space inversion symmetry, resulting in a large ferroelectric polarization. As the charge ordering also leads to a ferrimagnetic structure, (LaFeO3)2/LaTiO3 is multiferroic. It is expected that this work can encourage the designing and experimental implementation of a large class of multiferroic structures with novel properties.

Monte Carlo Techniques for Calculations of Charge Deposition and Displacement Damage from Protons in Visible and Infrared Sensor Arrays

NASA Technical Reports Server (NTRS)

Marshall, Paul; Reed, Robert; Fodness, Bryan; Jordan, Tom; Pickel, Jim; Xapsos, Michael; Burke, Ed

2004-01-01

This slide presentation examines motivation for Monte Carlo methods, charge deposition in sensor arrays, displacement damage calculations, and future work. The discussion of charge deposition sensor arrays includes Si active pixel sensor APS arrays and LWIR HgCdTe FPAs. The discussion of displacement damage calculations includes nonionizing energy loss (NIEL), HgCdTe NIEL calculation results including variance, and implications for damage in HgCdTe detector arrays.

Electromagnetic fields and Green's functions in elliptical vacuum chambers

NASA Astrophysics Data System (ADS)

Persichelli, S.; Biancacci, N.; Migliorati, M.; Palumbo, L.; Vaccaro, V. G.

2017-10-01

In this paper, we discuss the electromagnetic interaction between a point charge travelling inside a waveguide of elliptical cross section, and the waveguide itself. By using a convenient expansion of the Mathieu functions, useful in particular for treating a variety of problems in applied mathematics and physics with elliptic geometry, we first obtain the longitudinal electromagnetic field of a point charge (Green's function) in free space in terms of elliptical coordinates. This expression allows, then, to calculate the scattered field due to the boundary conditions in our geometry. By summing the contribution of the direct or primary field and the indirect field scattered by the boundary, after a careful choice of some expansion expressions, we derive a novel formula of the longitudinal electric field, in any transverse position of the elliptical cross section, generated by the charge moving along the longitudinal axis of the waveguide. The obtained expression is represented in a closed form, it can be differentiated and integrated, it can be used to fully describe the radiation process of a particle beam travelling inside a waveguide of elliptical cross section, and it is valid for any elliptic geometry. The equations are used to evaluate the coupling impedance due to indirect space charge in case of elliptical geometry. In addition, they are useful as preliminary studies for the determination of the coupling impedance in different cases involving elliptic vacuum chambers, as, for example, the effect of the finite conductivity of the beam pipe wall or the geometrical variation of the vacuum chamber due to elliptic step transitions existing in some accelerators.

Electromagnetic fields and Green’s functions in elliptical vacuum chambers

DOE PAGES

Persichelli, S.; Biancacci, N.; Migliorati, M.; ...

2017-10-23

In this paper, we discuss the electromagnetic interaction between a point charge travelling inside a waveguide of elliptical cross section, and the waveguide itself. By using a convenient expansion of the Mathieu functions, useful in particular for treating a variety of problems in applied mathematics and physics with elliptic geometry, we first obtain the longitudinal electromagnetic field of a point charge (Green's function) in free space in terms of elliptical coordinates. This expression allows, then, to calculate the scattered field due to the boundary conditions in our geometry. By summing the contribution of the direct or primary field and themore » indirect field scattered by the boundary, after a careful choice of some expansion expressions, we derive a novel formula of the longitudinal electric field, in any transverse position of the elliptical cross section, generated by the charge moving along the longitudinal axis of the waveguide. The obtained expression is represented in a closed form, it can be differentiated and integrated, it can be used to fully describe the radiation process of a particle beam travelling inside a waveguide of elliptical cross section, and it is valid for any elliptic geometry. The equations are used to evaluate the coupling impedance due to indirect space charge in case of elliptical geometry. In addition, they are useful as preliminary studies for the determination of the coupling impedance in different cases involving elliptic vacuum chambers, as, for example, the effect of the finite conductivity of the beam pipe wall or the geometrical variation of the vacuum chamber due to elliptic step transitions existing in some accelerators.« less

Electromagnetic fields and Green’s functions in elliptical vacuum chambers

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

Persichelli, S.; Biancacci, N.; Migliorati, M.

In this paper, we discuss the electromagnetic interaction between a point charge travelling inside a waveguide of elliptical cross section, and the waveguide itself. By using a convenient expansion of the Mathieu functions, useful in particular for treating a variety of problems in applied mathematics and physics with elliptic geometry, we first obtain the longitudinal electromagnetic field of a point charge (Green's function) in free space in terms of elliptical coordinates. This expression allows, then, to calculate the scattered field due to the boundary conditions in our geometry. By summing the contribution of the direct or primary field and themore » indirect field scattered by the boundary, after a careful choice of some expansion expressions, we derive a novel formula of the longitudinal electric field, in any transverse position of the elliptical cross section, generated by the charge moving along the longitudinal axis of the waveguide. The obtained expression is represented in a closed form, it can be differentiated and integrated, it can be used to fully describe the radiation process of a particle beam travelling inside a waveguide of elliptical cross section, and it is valid for any elliptic geometry. The equations are used to evaluate the coupling impedance due to indirect space charge in case of elliptical geometry. In addition, they are useful as preliminary studies for the determination of the coupling impedance in different cases involving elliptic vacuum chambers, as, for example, the effect of the finite conductivity of the beam pipe wall or the geometrical variation of the vacuum chamber due to elliptic step transitions existing in some accelerators.« less

On the correct interpretation of the low voltage regime in intrinsic single-carrier devices.

PubMed

Röhr, Jason A; Kirchartz, Thomas; Nelson, Jenny

2017-05-24

We discuss the approach of determining the charge-carrier density of a single-carrier device by combining Ohm's law and the Mott-Gurney law. We show that this approach is seldom valid, due to the fact that whenever Ohm's law is applicable the Mott-Gurney law is usually not, and vice versa. We do this using a numerical drift-diffusion solver to calculate the current density-voltage curves and the charge-carrier density, with increasing doping concentration. As this doping concentration is increased to very large values, using Ohm's law becomes a sensible way of measuring the product of mobility and doping density in the sample. However, in the high-doping limit, the current is no longer governed by space-charge and it will no longer be possible to determine the charge-carrier mobility using the Mott-Gurney law. This leaves the value for the mobility as an unknown in the mobility-doping density product in Ohm's law. We also show that, when the charge-carrier mobility for an intrinsic semiconductor is known in advance, the carrier density is underestimated up to many orders of magnitude if Ohm's law is used. We finally seek to establish a window of conditions where the two methods can be combined to yield reasonable results.

Design and experiment of vehicular charger AC/DC system based on predictive control algorithm

NASA Astrophysics Data System (ADS)

He, Guangbi; Quan, Shuhai; Lu, Yuzhang

2018-06-01

For the car charging stage rectifier uncontrollable system, this paper proposes a predictive control algorithm of DC/DC converter based on the prediction model, established by the state space average method and its prediction model, obtained by the optimal mathematical description of mathematical calculation, to analysis prediction algorithm by Simulink simulation. The design of the structure of the car charging, at the request of the rated output power and output voltage adjustable control circuit, the first stage is the three-phase uncontrolled rectifier DC voltage Ud through the filter capacitor, after by using double-phase interleaved buck-boost circuit with wide range output voltage required value, analyzing its working principle and the the parameters for the design and selection of components. The analysis of current ripple shows that the double staggered parallel connection has the advantages of reducing the output current ripple and reducing the loss. The simulation experiment of the whole charging circuit is carried out by software, and the result is in line with the design requirements of the system. Finally combining the soft with hardware circuit to achieve charging of the system according to the requirements, experimental platform proved the feasibility and effectiveness of the proposed predictive control algorithm based on the car charging of the system, which is consistent with the simulation results.

Space Charge Modulated Electrical Breakdown

PubMed Central

Li, Shengtao; Zhu, Yuanwei; Min, Daomin; Chen, George

2016-01-01

Electrical breakdown is one of the most important physical phenomena in electrical and electronic engineering. Since the early 20th century, many theories and models of electrical breakdown have been proposed, but the origin of one key issue, that the explanation for dc breakdown strength being twice or higher than ac breakdown strength in insulating materials, remains unclear. Here, by employing a bipolar charge transport model, we investigate the space charge dynamics in both dc and ac breakdown processes. We demonstrate the differences in charge accumulations under both dc and ac stresses and estimate the breakdown strength, which is modulated by the electric field distortion induced by space charge. It is concluded that dc breakdown initializes in the bulk whereas ac breakdown initializes in the vicinity of the sample-electrode interface. Compared with dc breakdown, the lower breakdown strength under ac stress and the decreasing breakdown strength with an increase in applied frequency, are both attributed to the electric field distortion induced by space charges located in the vicinity of the electrodes. PMID:27599577

Process of breaking and rendering permeable a subterranean rock mass

DOEpatents

Lekas, Mitchell A.

1980-01-01

The process of the present invention involves the following steps: producing, as by hydrofracing, a substantially horizontal fracture in the subterranean rock mass to be processed; emplacing an explosive charge in the mass in spaced juxtaposed position to the fracture; enlarging the fracture to create a void space thereat, an initial lifting of the overburden, and to provide a free face juxtaposed to and arranged to cooperate with the emplaced explosive charge; and exploding the charge against the free face for fragmenting the rock and to distribute the space, thus providing fractured, pervious, rubble-ized rock in an enclosed subterranean chamber. Firing of the charge provides a further lifting of the overburden, an enlargement of the chamber and a larger void space to distribute throughout the rubble-ized rock within the chamber. In some forms of the invention an explosive charge is used to produce a transitory enlargement of the fracture, and the juxtaposed emplaced charge is fired during the critical period of enlargement of the fracture.

Space Weather Impacts on Spacecraft Design and Operations in Auroral Charging Environments

NASA Technical Reports Server (NTRS)

Minow, Joseph I.; Parker, Linda N.

2012-01-01

Spacecraft in low altitude, high inclination (including sun-synchronous) orbits are widely used for remote sensing of the Earth s land surface and oceans, monitoring weather and climate, communications, scientific studies of the upper atmosphere and ionosphere, and a variety of other scientific, commercial, and military applications. These systems are episodically exposed to environments characterized by a high flux of energetic (approx.1 to 10 s kilovolt) electrons in regions of very low background plasma density which is similar in some ways to the space weather conditions in geostationary orbit responsible for spacecraft charging to kilovolt levels. While it is well established that charging conditions in geostationary orbit are responsible for many anomalies and even spacecraft failures, to date there have been relatively few such reports due to charging in auroral environments. This presentation first reviews the physics of the space environment and its interactions with spacecraft materials that control auroral charging rates and the anticipated maximum potentials that should be observed on spacecraft surfaces during disturbed space weather conditions. We then describe how the theoretical values compare to the observational history of extreme charging in auroral environments and discuss how space weather impacts both spacecraft design and operations for vehicles on orbital trajectories that traverse auroral charging environments.

Superconducting Cavity Development for Free Electron Lasers.

DTIC Science & Technology

1986-06-30

effects have been modeled extensively using the code PARMELA, including finite space charge . The conflict is resolved through the use of harmonically...depends on the specifics of how the whole accelerator is run, i.e., bunch length, interpulse spacing , macrobunch length, charge per bunch, external...this indicates that the bunch length should be as long as possible. 2.4 OPTIMUM BUNCH LENGTH 20 Although wakefield, HOM excitation and space charge

Electron Multipactor: Theory Review, Comparison and Modeling of Mitigation Techniques in ICEPIC

DTIC Science & Technology

2009-03-01

dielectric . This development includes space charge effects . 2.2.1 Conventions, Notations and Definitions...gigawatts, one percent of the RF energy would indeed be enough to cause failure in the dielectric window. For the case in which space charge effects are...buildup of the space - charges along the dielectric surface not allowing the number of multipactoring electrons to evolve beyond a certain point. 0 2 4 6

Exact analysis of surface field reduction due to field-emitted vacuum space charge, in parallel-plane geometry, using simple dimensionless equations

NASA Astrophysics Data System (ADS)

Forbes, Richard G.

2008-10-01

This paper reports (a) a simple dimensionless equation relating to field-emitted vacuum space charge (FEVSC) in parallel-plane geometry, namely 9ζ2θ2-3θ-4ζ+3=0, where ζ is the FEVSC "strength" and θ is the reduction in emitter surface field (θ =field-with/field-without FEVSC), and (b) the formula j =9θ2ζ/4, where j is the ratio of emitted current density JP to that predicted by Child's law. These equations apply to any charged particle, positive or negative, emitted with near-zero kinetic energy. They yield existing and additional basic formulas in planar FEVSC theory. The first equation also yields the well-known cubic equation describing the relationship between JP and applied voltage; a method of analytical solution is described. Illustrative FEVSC effects in a liquid metal ion source and in field electron emission are discussed. For Fowler-Nordheim plots, a "turn-over" effect is predicted in the high FEVSC limit. The higher the voltage-to-local-field conversion factor for the emitter concerned, then the higher is the field at which turn over occurs. Past experiments have not found complete turn over; possible reasons are noted. For real field emitters, planar theory is a worst-case limit; however, adjusting ζ on the basis of Monte Carlo calculations might yield formulae adequate for real situations.

The effect of plasma density and emitter geometry on space charge limits for field emitter array electron charge emission into a space plasma

NASA Astrophysics Data System (ADS)

Morris, Dave; Gilchrist, Brian; Gallimore, Alec

2001-02-01

Field Emitter Array Cathodes (FEACs) are a new technology being developed for several potential spacecraft electron emission and charge control applications. Instead of a single hot (i.e., high powered) emitter, or a gas dependant plasma contactor, FEAC systems consist of many (hundreds or thousands) of small (micron level) cathode/gate pairs printed on a semiconductor wafer that effect cold field emission at relatively low voltages. Each individual cathode emits only micro-amp level currents, but a functional array is capable of amp/cm2 current densities. It is hoped that thus FEAC offers the possibility of a relatively low-power, simple to integrate, and inexpensive technique for the high level of current emissions that are required for an electrodynamic tether (EDT) propulsion mission. Space charge limits are a significant concern for the EDT application. Vacuum chamber tests and PIC simulations are being performed at the University of Michigan Plasmadynamics and Electric Propulsion Laboratory and Space Physics Research Laboratory to determine the effect of plasma density and emitter geometry on space charge limitations. The results of this work and conclusions to date of how to best mitigate space charge limits will be presented. .

Radiation dose predictions for SPE events during solar cycle 23 from NASA's Nowcast of Atmospheric Ionizing Radiation for Aviation Safety (NAIRAS) model

NASA Astrophysics Data System (ADS)

Mertens, Christopher; Blattnig, Steve; Slaba, Tony; Kress, Brian; Wiltberger, Michael; Solomon, Stan

NASA's High Charge and Energy Transport (HZETRN) code is a deterministic model for rapid and accurate calculations of the particle radiation fields in the space environment. HZETRN is used to calculate dosimetric quantities on the International Space Station (ISS) and assess astronaut risk to space radiations, including realistic spacecraft and human geometry for final exposure evaluation. HZETRN is used as an engineering design tool for materials research for radiation shielding protection. Moreover, it is used to calculate HZE propagation through the Earth and Martian atmospheres, and to evaluate radiation exposures for epidemiological studies. A new research project has begun that will use HZETRN as the transport engine for the development of a nowcast prediction of air-crew radiation exposure for both background galactic cosmic ray (GCR) exposure and radiation exposure during solar particle events (SPE) that may accompany solar storms. The new air-crew radiation exposure model is called the Nowcast of Atmospheric Ionizing Radiation for Aviation Safety (NAIRAS) model, which utilizes real-time observations from ground-based, atmospheric, and satellite measurements. In this paper, we compute the global distribution of atmospheric radiation dose for several SPE events during solar cycle 23, with particular emphasis on the high-latitude and polar region. We also characterize the suppression of the geomagnetic cutoff rigidity during these storm periods and their subsequent influence on atmospheric radiation exposure.

ptchg: A FORTRAN program for point-charge calculations of electric field gradients (EFGs)

NASA Astrophysics Data System (ADS)

Spearing, Dane R.

1994-05-01

ptchg, a FORTRAN program, has been developed to calculate electric field gradients (EFG) around an atomic site in crystalline solids using the point-charge direct-lattice summation method. It uses output from the crystal structure generation program Atoms as its input. As an application of ptchg, a point-charge calculation of the EFG quadrupolar parameters around the oxygen site in SiO 2 cristobalite is demonstrated. Although point-charge calculations of electric field gradients generally are limited to ionic compounds, the computed quadrupolar parameters around the oxygen site in SiO 2 cristobalite, a highly covalent material, are in good agreement with the experimentally determined values from nuclear magnetic resonance (NMR) spectroscopy.

Predictions of secondary neutrons and their importance to radiation effects inside the International Space Station

NASA Technical Reports Server (NTRS)

Armstrong, T. W.; Colborn, B. L.

2001-01-01

As part of a study funded by NASA MSFC to assess thecontribution of secondary particles in producing radiation damage to optoelectronics devices located on the International Space Station (IS), Monte Carlo calculations have been made to predict secondary spectra vs. shielding inside ISS modules and in electronics boxes attached on the truss (Armstrong and Colborn, 1998). The calculations take into account secondary neutron, proton, and charged pion production from the ambient galactic cosmic-ray (GCR) proton, trapped proton, and neutron albedo environments. Comparisons of the predicted neutron spectra with measurments made on the Mir space station and other spacecraft have also been made (Armstrong and Colborn, 1998). In this paper, some initial results from folding the predicted neutron spectrum inside ISS modules from Armstrong and Colborn (1998) with several types of radiation effects response functions related to electronics damage and astronaut-dose are given. These results provide an estimate of the practical importance of neutrons compared to protons in assessing radiation effects for the ISS. Also, the important neutron energy ranges for producing these effects have been estimated, which provides guidance for onboard neutron measurement requirements.

Investigation of channeling and radiation of relativistic electrons in charged planes of the crystals with zinc blende structure

NASA Astrophysics Data System (ADS)

Maksyuta, N. V.; Vysotskii, V. I.; Efimenko, S. V.; Slinchenko, Y. A.

2018-04-01

In this paper the interaction potentials of relativistic electrons with the charged (2m+1, 2n+1, 2p+1) and (2m+1, 2n, 2p) planes (m, n, p=0,1,dot s, and Miller indices are mutually prime numbers) in the crystals with a zinc blende structure are calculated using Moliere approximation. It is shown that at the change of the type of used crystal plane (from the main (100) to the high-index charged planes), the structures of potential wells are transformed from non-unimodal to unimodal ones. In this case for the crystals constructed from ions with close nucleus charges, there arise so-called positron-like potential wells for the channeled electrons, i.e. with minima in the interplanar space. The influence of temperature factor on interaction potentials structures is also investigated. For the electrons with Lorentz-factors γ = 25, 50, 75 in the main (100) and (111) planes the transverse energy levels and corresponding wave functions in single planar approximation are found numerically. By means of these data the spectra of channeling radiation (CR) in dipole approximation are calculated for the electrons beams with a Lorentz-factor γ = 50 and an angular dispersion θ 0 ≈ 0,5 mrad, arising in the main charged (100) and (111) planes in ZnS, ZnSe and ZnTe crystals. It is shown that the CR generated at electron channeling along the (111) planes is more intense. It is shown also that spectra of CR arising in (111) planes of silicon and AlP crystals at using of channeled electron beam with γ = 25 and an angular dispersion θ 0 ≈ 0,5 mrad, due to similarity of structures of potential wells are identical. The spectra of CR at γ = 25, 50, 75 are calculated for a number of crystals with a zinc blende structure, namely AlP, AlAs, AlSb, GaP, GaAs, InP, InAs, InSb.

Radiation transport calculations for cosmic radiation.

PubMed

Endo, A; Sato, T

2012-01-01

The radiation environment inside and near spacecraft consists of various components of primary radiation in space and secondary radiation produced by the interaction of the primary radiation with the walls and equipment of the spacecraft. Radiation fields inside astronauts are different from those outside them, because of the body's self-shielding as well as the nuclear fragmentation reactions occurring in the human body. Several computer codes have been developed to simulate the physical processes of the coupled transport of protons, high-charge and high-energy nuclei, and the secondary radiation produced in atomic and nuclear collision processes in matter. These computer codes have been used in various space radiation protection applications: shielding design for spacecraft and planetary habitats, simulation of instrument and detector responses, analysis of absorbed doses and quality factors in organs and tissues, and study of biological effects. This paper focuses on the methods and computer codes used for radiation transport calculations on cosmic radiation, and their application to the analysis of radiation fields inside spacecraft, evaluation of organ doses in the human body, and calculation of dose conversion coefficients using the reference phantoms defined in ICRP Publication 110. Copyright © 2012. Published by Elsevier Ltd.

Configuration interaction calculations for the region of 76Ge

NASA Astrophysics Data System (ADS)

Brown, Alex

2017-09-01

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

Tungsten fragmentation in nuclear reactions induced by high-energy cosmic-ray protons

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

Chechenin, N. G., E-mail: chechenin@sinp.msu.ru; Chuvilskaya, T. V.; Shirokova, A. A.

2015-01-15

Tungsten fragmentation arising in nuclear reactions induced by cosmic-ray protons in space-vehicle electronics is considered. In modern technologies of integrated circuits featuring a three-dimensional layered architecture, tungsten is frequently used as a material for interlayer conducting connections. Within the preequilibrium model, tungsten-fragmentation features, including the cross sections for the elastic and inelastic scattering of protons of energy between 30 and 240 MeV; the yields of isotopes and isobars; their energy, charge, and mass distributions; and recoil energy spectra, are calculated on the basis of the TALYS and EMPIRE-II-19 codes. It is shown that tungsten fragmentation affects substantially forecasts of failuresmore » of space-vehicle electronics.« less

The ancient oxygen exosphere of Mars - Implications for atmosphere evolution

NASA Technical Reports Server (NTRS)

Zhang, M. H. G.; Luhmann, J. G.; Bougher, S. W.; Nagy, A. F.

1993-01-01

The paper considers absorption of oxygen (atoms and ions) by the surface as a mechanism for the early Martian atmosphere escape, due to the effect of high EUV flux of the ancient sun. Hot oxygen exosphere densities in ancient atmosphere and ionosphere are calculated for different EUV fluxes and the escape fluxes associated with these exposures. Using these densities, the ion production rate above the ionopause is calculated for different epochs including photoionization, charge exchange, and solar wind electron impact. It is found that, when the inferred high solar EUV fluxes of the past are taken into account, oxygen equivalent to that in several tens of meters of water, planet-wide, should have escaped Martian atmosphere to space over the last 3 Gyr.

The ancient oxygen exosphere of Mars - Implications for atmosphere evolution

NASA Astrophysics Data System (ADS)

Zhang, M. H. G.; Luhmann, J. G.; Bougher, S. W.; Nagy, A. F.

1993-06-01

The paper considers absorption of oxygen (atoms and ions) by the surface as a mechanism for the early Martian atmosphere escape, due to the effect of high EUV flux of the ancient sun. Hot oxygen exosphere densities in ancient atmosphere and ionosphere are calculated for different EUV fluxes and the escape fluxes associated with these exposures. Using these densities, the ion production rate above the ionopause is calculated for different epochs including photoionization, charge exchange, and solar wind electron impact. It is found that, when the inferred high solar EUV fluxes of the past are taken into account, oxygen equivalent to that in several tens of meters of water, planet-wide, should have escaped Martian atmosphere to space over the last 3 Gyr.

Investigation of space charge distribution of low-density polyethylene/GO-GNF (graphene oxide from graphite nanofiber) nanocomposite for HVDC application.

PubMed

Kim, Yoon Jin; Ha, Son-Tung; Lee, Gun Joo; Nam, Jin Ho; Ryu, Ik Hyun; Nam, Su Hyun; Park, Cheol Min; In, Insik; Kim, Jiwan; Han, Chul Jong

2013-05-01

This paper reported a research on space charge distribution in low-density polyethylene (LDPE) nanocomposites with different types of graphene and graphene oxide (GO) at low filler content (0.05 wt%) under high DC electric field. Effect of addition of graphene oxide or graphene, its dispersion in LDPE polymer matrix on the ability to suppress space charge generation will be investigated and compared with MgO/LDPE nanocomposite at the same filler concentration. At an applied electric field of 80 kV/mm, a positive packet-like charge was observed in both neat LDPE, MgO/LDPE, and graphene/LDPE nanocomposites, whereas only little homogenous space charge was observed in GO/LDPE nanocomposites, especially with GO synthesized from graphite nano fiber (GNF) which is only -100 nm in diameter. Our research also suggests that dispersion of graphene oxide particles on the polymer matrix plays a significant role to the performance of nanocomposites on suppressing packet-like space charge. From these results, it is expected that nano-sized GO synthesized from GNF can be a promising filler material to LDPE composite for HVDC applications.

Experimental study and simulation of space charge stimulated discharge

NASA Astrophysics Data System (ADS)

Noskov, M. D.; Malinovski, A. S.; Cooke, C. M.; Wright, K. A.; Schwab, A. J.

2002-11-01

The electrical discharge of volume distributed space charge in poly(methylmethacrylate) (PMMA) has been investigated both experimentally and by computer simulation. The experimental space charge was implanted in dielectric samples by exposure to a monoenergetic electron beam of 3 MeV. Electrical breakdown through the implanted space charge region within the sample was initiated by a local electric field enhancement applied to the sample surface. A stochastic-deterministic dynamic model for electrical discharge was developed and used in a computer simulation of these breakdowns. The model employs stochastic rules to describe the physical growth of the discharge channels, and deterministic laws to describe the electric field, the charge, and energy dynamics within the discharge channels and the dielectric. Simulated spatial-temporal and current characteristics of the expanding discharge structure during physical growth are quantitatively compared with the experimental data to confirm the discharge model. It was found that a single fixed set of physically based dielectric parameter values was adequate to simulate the complete family of experimental space charge discharges in PMMA. It is proposed that such a set of parameters also provides a useful means to quantify the breakdown properties of other dielectrics.

On the mechanism of pattern formation in glow dielectric barrier discharge

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

Qiao, Yajun; Li, Ben; Ouyang, Jiting, E-mail: jtouyang@bit.edu.cn

2016-01-15

The formation mechanism of pattern in glow dielectric barrier discharge is investigated by two-dimensional fluid modeling. Experimental results are shown for comparison. The simulation results show that the non-uniform distribution of space charges makes the discharge be enhanced in the high-density region but weakened in its neighborhood, which is considered as an activation-inhibition effect. This effect shows through during a current pulse (one discharge event) but also in a certain period of time after discharge that determines a driving frequency range for the non-uniformity of space charges to be enhanced. The effects of applied voltage, surface charge, electrode boundary, andmore » external field are also discussed. All these factors affect the formation of dielectric-barrier-discharge pattern by changing the distribution or the dynamics of space charges and hence the activation-inhibition effect of non-uniform space charges.« less

Design and utilization of a top hat analyzer for Hall thruster plume diagnostics

NASA Astrophysics Data System (ADS)

Victor, Allen Leoraj

Electric propulsion offers new capabilities for ambitious space missions of the future. However, coating, uneven heating, and the charging of spacecraft components have impeded the integration of Hall thrusters for space missions and encouraged plume diagnostics of the thruster plasma environment. Plume diagnostics are also important for the inference of thruster performance through plume properties downstream of the engine. While the top hat analyzer has been available for low-density space plasma diagnostics for over twenty years, the use of this instrument for plasma thruster plume diagnostics has been nonexistent. This thesis describes the development of a new diagnostics tool, the Top Hat Electric Propulsion Plume Analyzer (TOPAZ), which provides unprecedented insight into the physical mechanisms that govern the performance of Hall thrusters. Novel measurements conducted by TOPAZ on the BHT-600 Hall thruster cluster yielded interesting and undocumented phenomena in the far-field plume. SIMION, a commercial ion optics program, was used to design TOPAZ and estimate the energy and angular resolutions as well as the instrument's sensitivity and plate-voltage relationships. TOPAZ was experimentally characterized through an ion beam facility operating on air, xenon, and krypton gases. Measurements on the BHT-600 cluster indicated lower-energy ions emanated from positions closer to the cathode while higher-energy ions were measured from along the discharge channel centerlines. Low-energy ions were also measured from behind the cathodes only during cluster operation. Charge-exchange and ionization outside the primary acceleration region are believed to be the cause of the variance in the energy distributions. Cross pollination of the cathode plume with the opposite thruster is argued to create low-energy ions which emanate from behind the cathode. Time-of-flight measurements through TOPAZ allowed for charge-state and species fraction discriminations as functions of emanation points from the cluster. Multiply-charged ions (˜5%) were measured from regions near the discharge channels and only for plume angles less than 20 degrees. Calculations of the axial and radial velocity distributions for the first three charge-states downstream of the cluster centerline revealed a symmetric triple-peak structure in the radial velocity distributions and a double-peak profile in the axial velocity distribution of the first charge-state of xenon.

Compression of subrelativistic space-charge-dominated electron bunches for single-shot femtosecond electron diffraction.

PubMed

van Oudheusden, T; Pasmans, P L E M; van der Geer, S B; de Loos, M J; van der Wiel, M J; Luiten, O J

2010-12-31

We demonstrate the compression of 95 keV, space-charge-dominated electron bunches to sub-100 fs durations. These bunches have sufficient charge (200 fC) and are of sufficient quality to capture a diffraction pattern with a single shot, which we demonstrate by a diffraction experiment on a polycrystalline gold foil. Compression is realized by means of velocity bunching by inverting the positive space-charge-induced velocity chirp. This inversion is induced by the oscillatory longitudinal electric field of a 3 GHz radio-frequency cavity. The arrival time jitter is measured to be 80 fs.

Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces

NASA Astrophysics Data System (ADS)

Vázquez, Héctor; Troisi, Alessandro

2013-11-01

We investigate the process of exciton dissociation in ordered and disordered model donor/acceptor systems and describe a method to calculate exciton dissociation rates. We consider a one-dimensional system with Frenkel states in the donor material and states where charge transfer has taken place between donor and acceptor. We introduce a Green's function approach to calculate the generation rates of charge-transfer states. For disorder in the Frenkel states we find a clear exponential dependence of charge dissociation rates with exciton-interface distance, with a distance decay constant β that increases linearly with the amount of disorder. Disorder in the parameters that describe (final) charge-transfer states has little effect on the rates. Exciton dissociation invariably leads to partially separated charges. In all cases final states are “hot” charge-transfer states, with electron and hole located far from the interface.

Space Charge Effect in the Sheet and Solid Electron Beam

NASA Astrophysics Data System (ADS)

Song, Ho Young; Kim, Hyoung Suk; Ahn, Saeyoung

1998-11-01

We analyze the space charge effect of two different types of electron beam ; sheet and solid electron beam. Electron gun simulations are carried out using shadow and control grids for high and low perveance. Rectangular and cylindrical geometries are used for sheet and solid electron beam in planar and disk type cathode. The E-gun code is used to study the limiting current and space charge loading in each geometries.

High Power Klystrons for Efficient Reliable High Power Amplifiers.

DTIC Science & Technology

1980-11-01

techniques to obtain high overall efficiency. One is second harmonic space charge bunching. This is a process whereby the fundamental and second harmonic...components of the space charge waves in the electron beam of a microwave tube are combined to produce more highly concentrated electron bunches raising the...the drift lengths to enhance the 2nd harmonic component in the space charge waves. The latter method was utilized in the VKC-7790. Computer

Multipactor Discharge in High Power Microwave Systems: Analyzing Effects and Mitigation through Simulation in ICEPIC

DTIC Science & Technology

2013-03-01

weapons, 2012. Private Communication. 22. A. Valfells, H.P. Verboncoeur, and Y.Y. Lau. Space - charge effects on multipactor dielectric . Plasma Science...when space charge effects are omitted modeled particles have no associated fields and when emitted from the dielectric do not have leave behind a...Experimental research performed at Texas Tech [16] showed that space charge must be included to properly characterize the multipactor evolution [22

Numerical Investigation of a Cascaded Longitudinal Space-Charge Amplifier at the Fermilab's Advanced Superconducting Test Accelerator

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

Halavanau, A.; Piot, P.

2015-06-01

In a cascaded longitudinal space-charge amplifier (LSCA), initial density noise in a relativistic e-beam is amplified via the interplay of longitudinal space charge forces and properly located dispersive sections. This type of amplification process was shown to potentially result in large final density modulations [1] compatible with the production of broadband electromagnetic radiation. The technique was recently demonstrated in the optical domain [2]. In this paper we investigate, via numerical simulations, the performances of a cascaded LSCA beamline at the Fermilab’s Advanced Superconducting Test Accelerator (ASTA). We especially explore the properties of the produced broadband radiation. Our studies have beenmore » conducted with a grid-less three-dimensional space-charge algorithm.« less

Electric field and space charge distribution measurement in transformer oil struck by impulsive high voltage

NASA Astrophysics Data System (ADS)

Sima, Wenxia; Guo, Hongda; Yang, Qing; Song, He; Yang, Ming; Yu, Fei

2015-08-01

Transformer oil is widely used in power systems because of its excellent insulation properties. The accurate measurement of electric field and space charge distribution in transformer oil under high voltage impulse has important theoretical and practical significance, but still remains challenging to date because of its low Kerr constant. In this study, the continuous electric field and space charge distribution over time between parallel-plate electrodes in high-voltage pulsed transformer oil based on the Kerr effect is directly measured using a linear array photoelectrical detector. Experimental results demonstrate the applicability and reliability of this method. This study provides a feasible approach to further study the space charge effects and breakdown mechanisms in transformer oil.

14 CFR 389.12 - Payment of fees and charges.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 4 2010-01-01 2010-01-01 false Payment of fees and charges. 389.12 Section 389.12 Aeronautics and Space OFFICE OF THE SECRETARY, DEPARTMENT OF TRANSPORTATION (AVIATION PROCEEDINGS) ORGANIZATION FEES AND CHARGES FOR SPECIAL SERVICES Fees for Special Services § 389.12 Payment of...

14 CFR 389.12 - Payment of fees and charges.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 4 2011-01-01 2011-01-01 false Payment of fees and charges. 389.12 Section 389.12 Aeronautics and Space OFFICE OF THE SECRETARY, DEPARTMENT OF TRANSPORTATION (AVIATION PROCEEDINGS) ORGANIZATION FEES AND CHARGES FOR SPECIAL SERVICES Fees for Special Services § 389.12 Payment of...

An Update of Recent Phits Code

NASA Astrophysics Data System (ADS)

Sihver, Lembit; Sato, Tatsuhiko; Niita, Koji; Iwase, Hiroshi; Iwamoto, Yosuke; Matsuda, Norihiro; Nakashima, Hiroshi; Sakamoto, Yukio; Gustafsson, Katarina; Mancusi, Davide

We will first present the current status of the General-Purpose Particle and Heavy-Ion Transport code System (PHITS). In particular, we will describe benchmarking of calculated cross sections against measurements; we will introduce a relativistically covariant version of JQMD, called R- JQMD, that features an improved ground-state initialization algorithm, and we will show heavyion charge-changing cross sections simulated with R-JQMD and compare them to experimental data and to results predicted by the JQMD model. We will also show calculations of dose received by aircrews and personnel in space from cosmic radiation. In recent years, many countries have issued regulations or recommendations to set annual dose limitations for aircrews. Since estimation of cosmic-ray spectra in the atmosphere is an essential issue for the evaluation of aviation doses we have calculated these spectra using PHITS. The accuracy of the simulation, which has well been verified by experimental data taken under various conditions, will be presented together with a software called EXPACS-V, that can visualize the cosmic-ray dose rates at ground level or at a certain altitude on the map of Google Earth, using the PHITS based Analytical Radiation Model in the Atmosphere (PARMA). PARMA can instantaneously calculate the cosmic-ray spectra anywhere in the world by specifying the atmospheric depth, the vertical cut-off rigidity and the force-field potential. For the purpose of examining the applicability of PHITS to the shielding design in space, the absorbed doses in a tissue equivalent water phantom inside an imaginary space vessel has been estimated for different shielding materials of different thicknesses. The results confirm previous results which indicate that PHITS is a suitable tool when performing shielding design studies of spacecrafts. Finally we have used PHITS for the calculations of depth-dose distributions in MATROSHKA, which is an ESA project dedicated to determining the radiation load on astronauts within and outside the International Space Station (ISS).

Atomic charges of sulfur in ionic liquids: experiments and calculations.

PubMed

Fogarty, Richard M; Rowe, Rebecca; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Smith, Emily F; Bourne, Richard A; Chamberlain, Thomas W; Thompson, Paul B J; Hunt, Patricia A; Lovelock, Kevin R J

2017-12-14

Experimental near edge X-ray absorption fine structure (NEXAFS) spectra, X-ray photoelectron (XP) spectra and Auger electron spectra are reported for sulfur in ionic liquids (ILs) with a range of chemical structures. These values provide experimental measures of the atomic charge in each IL and enable the evaluation of the suitability of NEXAFS spectroscopy and XPS for probing the relative atomic charge of sulfur. In addition, we use Auger electron spectroscopy to show that when XPS binding energies differ by less than 0.5 eV, conclusions on atomic charge should be treated with caution. Our experimental data provides a benchmark for calculations of the atomic charge of sulfur obtained using different methods. Atomic charges were computed for lone ions and ion pairs, both in the gas phase (GP) and in a solvation model (SMD), with a wide range of ion pair conformers considered. Three methods were used to compute the atomic charges: charges from the electrostatic potential using a grid based method (ChelpG), natural bond orbital (NBO) population analysis and Bader's atoms in molecules (AIM) approach. By comparing the experimental and calculated measures of the atomic charge of sulfur, we provide an order for the sulfur atoms, ranging from the most negative to the most positive atomic charge. Furthermore, we show that both ChelpG and NBO are reasonable methods for calculating the atomic charge of sulfur in ILs, based on the agreement with both the XPS and NEXAFS spectroscopy results. However, the atomic charges of sulfur derived from ChelpG are found to display significant, non-physical conformational dependence. Only small differences in individual atomic charge of sulfur were observed between lone ion (GP) and ion pair IL(SMD) model systems, indicating that ion-ion interactions do not strongly influence individual atomic charges.

Molecular moment similarity between several nucleoside analogs of thymidine and thymidine. sil@watson.ibm.com.

PubMed

Silverman, B D; Pitman, M C; Platt, D E

1999-06-01

Molecular moment descriptors of the shape and charge distributions of twenty five nucleoside structures have been examined. The structures include thymidine as well as the difluorotoluene nucleoside analog which has been found to pair efficiently with adenine by polymerase catalysis. The remaining twenty three structures have been chosen to be as structurally similar to thymidine and to the difluorotoluene nucleoside analog as possible. The moment descriptors which include a description of the relationship of molecular charge to shape show the difluorotoluene nucleoside to be one of the most proximate molecules to thymidine in the space of the molecular moments. The calculations, therefore, suggest that polymerase specificity might be not only a consequence of molecular steric features alone but also of the molecular electrostatic environment and its registration with molecular shape.

Real-time dynamics of Auger wave packets and decays in ultrafast charge migration processes

NASA Astrophysics Data System (ADS)

Covito, F.; Perfetto, E.; Rubio, A.; Stefanucci, G.

2018-06-01

The Auger decay is a relevant recombination channel during the first few femtoseconds of molecular targets impinged by attosecond XUV or soft x-ray pulses. Including this mechanism in time-dependent simulations of charge-migration processes is a difficult task, and Auger scatterings are often ignored altogether. In this work we present an advance of the current state-of-the-art by putting forward a real-time approach based on nonequilibrium Green's functions suitable for first-principles calculations of molecules with tens of active electrons. To demonstrate the accuracy of the method we report comparisons against accurate grid simulations of one-dimensional systems. We also predict a highly asymmetric profile of the Auger wave packet, with a long tail exhibiting ripples temporally spaced by the inverse of the Auger energy.

Transport calculations and accelerator experiments needed for radiation risk assessment in space.

PubMed

Sihver, Lembit

2008-01-01

The major uncertainties on space radiation risk estimates in humans are associated to the poor knowledge of the biological effects of low and high LET radiation, with a smaller contribution coming from the characterization of space radiation field and its primary interactions with the shielding and the human body. However, to decrease the uncertainties on the biological effects and increase the accuracy of the risk coefficients for charged particles radiation, the initial charged-particle spectra from the Galactic Cosmic Rays (GCRs) and the Solar Particle Events (SPEs), and the radiation transport through the shielding material of the space vehicle and the human body, must be better estimated Since it is practically impossible to measure all primary and secondary particles from all possible position-projectile-target-energy combinations needed for a correct risk assessment in space, accurate particle and heavy ion transport codes must be used. These codes are also needed when estimating the risk for radiation induced failures in advanced microelectronics, such as single-event effects, etc., and the efficiency of different shielding materials. It is therefore important that the models and transport codes will be carefully benchmarked and validated to make sure they fulfill preset accuracy criteria, e.g. to be able to predict particle fluence, dose and energy distributions within a certain accuracy. When validating the accuracy of the transport codes, both space and ground based accelerator experiments are needed The efficiency of passive shielding and protection of electronic devices should also be tested in accelerator experiments and compared to simulations using different transport codes. In this paper different multipurpose particle and heavy ion transport codes will be presented, different concepts of shielding and protection discussed, as well as future accelerator experiments needed for testing and validating codes and shielding materials.

Methodology and Data Sources for Assessing Extreme Charging Events within the Earth's Magnetosphere

NASA Astrophysics Data System (ADS)

Parker, L. N.; Minow, J. I.; Talaat, E. R.

2016-12-01

Spacecraft surface and internal charging is a potential threat to space technologies because electrostatic discharges on, or within, charged spacecraft materials can result in a number of adverse impacts to spacecraft systems. The Space Weather Action Plan (SWAP) ionizing radiation benchmark team recognized that spacecraft charging will need to be considered to complete the ionizing radiation benchmarks in order to evaluate the threat of charging to critical space infrastructure operating within the near-Earth ionizing radiation environments. However, the team chose to defer work on the lower energy charging environments and focus the initial benchmark efforts on the higher energy galactic cosmic ray, solar energetic particle, and trapped radiation belt particle environments of concern for radiation dose and single event effects in humans and hardware. Therefore, an initial set of 1 in 100 year spacecraft charging environment benchmarks remains to be defined to meet the SWAP goals. This presentation will discuss the available data sources and a methodology to assess the 1 in 100 year extreme space weather events that drive surface and internal charging threats to spacecraft. Environments to be considered are the hot plasmas in the outer magnetosphere during geomagnetic storms, relativistic electrons in the outer radiation belt, and energetic auroral electrons in low Earth orbit at high latitudes.

Theory of the high base resistivity n(+)pp(+) silicon solar cell and its application to radiation damage effects

NASA Technical Reports Server (NTRS)

Goradia, C.; Weinberg, I.

1985-01-01

Particulate radiation in space is a principal source of silicon solar cell degradation, and an investigation of cell radiation damage at higher base resistivities appears to have implication toward increasing solar cell and, therefore, useful satellite lifetimes in the space environment. However, contrary to expectations, it has been found that for cells with resistivities of 84 and 1250 ohm cm, the radiation resistance decreases as cell base resistivity increases. An analytical solar-cell computer model was developed with the objective to determine the reasons for this unexpected behavior. The present paper has the aim to describe the analytical model and its use in interpreting the behavior, under irradiation, of high-resistivity solar cells. Attention is given to boundary conditions at the space-charge region edges, cell currents, cell voltages, the generation of the theoretical I-V characteristic, experimental results, and computer calculations.

Effect of ion compensation of the beam space charge on gyrotron operation

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

Fokin, A. P.; Glyavin, M. Yu.; Nusinovich, G. S.

In gyrotrons, the coherent radiation of electromagnetic waves takes place when the cyclotron resonance condition between the wave frequency and the electron cyclotron frequency or its harmonic holds. The voltage depression caused by the beam space charge field changes the relativistic cyclotron frequency and, hence, can play an important role in the beam-wave interaction process. In long pulse and continuous-wave regimes, the beam space charge field can be partially compensated by the ions, which appear due to the beam impact ionization of neutral molecules of residual gases in the interaction space. In the present paper, the role of this ionmore » compensation of the beam space charge on the interaction efficiency is analyzed. We also analyze the effect of the electron velocity spread on the limiting currents and discuss some effects restricting the ion-to-beam electron density ratio in the saturation stage. It is shown that the effect of the ion compensation on the voltage depression caused by the beam space charge field can cause significant changes in the efficiency of gyrotron operation and, in some cases, even result in the break of oscillations.« less

Dynamic modeling of spacecraft in a collisionless plasma

NASA Technical Reports Server (NTRS)

Katz, I.; Parks, D. E.; Wang, S. S.; Wilson, A.

1977-01-01

A new computational model is described which can simulate the charging of complex geometrical objects in three dimensions. Two sample calculations are presented. In the first problem, the capacitance to infinity of a complex object similar to a satellite with solar array paddles is calculated. The second problem concerns the dynamical charging of a conducting cube partially covered with a thin dielectric film. In this calculation, the photoemission results in differential charging of the object.

Weak interaction probes of light nuclei

NASA Astrophysics Data System (ADS)

Towner, I. S.

1986-03-01

Experimental evidence for pion enhancement in axial charge transitions as predicted by softpion theorems is reviewed. Corrections from non-soft-pion terms seem to be limited. For transitions involving the space part of the axial-vector current, soft-pion theorems are powerless. Meson-exchange currents then involve a complicated interplay among competing process. Explicit calculations in the hard-pion model for closed-shell-plus (or minus)-one nuclei, A=15 and A= =17, are in reasonable agreement with experiment. Quenching in the off-diagonal spin-flip matrix element is larger than in the diagonal matrix element.

Coupling impedance and wake functions for laminated structures with an application to the Fermilab Booster

DOE PAGES

Macridin, Alexandru; Spentzouris, Panagiotis; Amundson, James; ...

2011-06-28

We calculate the impedance and wake functions for laminated structures with parallel-plane and circular geometries. We critically examine the approximations used in the literature for the coupling impedance in laminated chambers and find that most of them are not justified because the wall surface impedance is large. A comparison between flat and circular geometry impedances is presented. We apply our calculation in a state-of-the-art beam dynamics simulation of the Fermilab Booster which includes nonlinear optics, laminated wakefields, and space charge impedance. The latter can have a significant effect away from the ultrarelativistic limit. Even though the simulations and the comparisonmore » with the experiment are done at the Booster injection energy, where the relativistic factor γ = 1.42, we find good agreement between our calculation of the coherent tune shift and recent experimental measurements.« less

Exact stochastic unraveling of an optical coherence dynamics by cumulant expansion

NASA Astrophysics Data System (ADS)

Olšina, Jan; Kramer, Tobias; Kreisbeck, Christoph; Mančal, Tomáš

2014-10-01

A numerically exact Monte Carlo scheme for calculation of open quantum system dynamics is proposed and implemented. The method consists of a Monte Carlo summation of a perturbation expansion in terms of trajectories in Liouville phase-space with respect to the coupling between the excited states of the molecule. The trajectories are weighted by a complex decoherence factor based on the second-order cumulant expansion of the environmental evolution. The method can be used with an arbitrary environment characterized by a general correlation function and arbitrary coupling strength. It is formally exact for harmonic environments, and it can be used with arbitrary temperature. Time evolution of an optically excited Frenkel exciton dimer representing a molecular exciton interacting with a charge transfer state is calculated by the proposed method. We calculate the evolution of the optical coherence elements of the density matrix and linear absorption spectrum, and compare them with the predictions of standard simulation methods.

Preparation, crystal structure, vibrational spectral and density functional studies of bis (4-nitrophenol)-2,4,6-triamino-1,3,5-triazine monohydrate

NASA Astrophysics Data System (ADS)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

2013-10-01

An organic-organic salt, bis (4-nitrophenol) 2,4,6-triamino 1,3,5-triazine monohydrate (BNPM) has been prepared by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in triclinic system with centrosymmetric space group P-1. IR and Raman spectra of BNPM have been recorded and analyzed. The study has been extended to confocal Raman spectral analysis. Band assignments have been made for the melamine and p-nitrophenol molecules. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory calculations using Firefly (PC GAMESS) Version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with the experimental one. The Mulliken charges, HOMO-LUMO orbital energies are calculated and analyzed. The chemical structure of the compound was established by 1H NMR and 13C NMR spectra.

Space charge enhanced plasma gradient effects on satellite electric field measurements

NASA Technical Reports Server (NTRS)

Diebold, Dan; Hershkowitz, Noah; Dekock, J.; Intrator, T.; Hsieh, M-K.

1991-01-01

It has been recognized that plasma gradients can cause error in magnetospheric electric field measurements made by double probes. Space charge enhanced Plasma Gradient Induced Error (PGIE) is discussed in general terms, presenting the results of a laboratory experiment designed to demonstrate this error, and deriving a simple expression that quantifies this error. Experimental conditions were not identical to magnetospheric conditions, although efforts were made to insure the relevant physics applied to both cases. The experimental data demonstrate some of the possible errors in electric field measurements made by strongly emitting probes due to space charge effects in the presence of plasma gradients. Probe errors in space and laboratory conditions are discussed, as well as experimental error. In the final section, theoretical aspects are examined and an expression is derived for the maximum steady state space charge enhanced PGIE taken by two identical current biased probes.

Virtual Laboratory Environment for High Voltage Radiation Source Experiments

DTIC Science & Technology

2005-05-01

Dielectric ," Phys. Rev. Lett. 80, 103 (1998). 26.A. Valfells, J. P. Verboncoeur and Y. Y. Lau, " Space charge effects on multipactor on a dielec... effects at the edges of the surface, or due to space charge effects if a plasma is formed at the surface. High density multipactor can result in... multipactors , which can cause significant reflection and absorption of microwave power as well as space charge effects . X-rays can also

Induction Linacs and Free Electron Laser Amplifiers

DTIC Science & Technology

1986-03-20

accelerated and the effects of space - charge force is minimized. EMnTANCE-PRESERVING BEAMLINE The beamline (Fig. 5) is designed to preserve the good beam...electrons and pushes them right out of the way leaving a bare ion cloud. With relativistic beams in vacuum, their space charge defocusing is offset by the...suspect, on why charged particle beams cannot be used in space . Now it is a fairly straight- forward extrapolation, already mentioned in Lou Marguet’s

Development of an Annular Electron Beam HPM Amplifier

DTIC Science & Technology

1994-09-01

34, Phys.Rev.Lett., 64(19), ppgs 2320-2323, 7 May 1990 9. Lau, Y.Y. and Chernin, D., "A review of the ac space - charge effect in electron-circuit interactions...the Child-Lanamuir, space - charge limiting current in the beam line. This removes the potential of torming a virtual cathode (Ref. 19). The...propagates the electron beam through a single modulating gap, with a specified voltage, frequency, and gap extent. The beam space charge is an input

Study of the Effects of the Electric Field on Charging Measurements on Individual Micron-size Dust Grains by Secondary Electron Emissions

NASA Technical Reports Server (NTRS)

Tankosic, D.; Abbas, M. M.

2013-01-01

The dust charging by electron impact is an important dust charging process in Astrophysical, Planetary, and the Lunar environments. Low energy electrons are reflected or stick to the grains charging the dust grains negatively. At sufficiently high energies electrons penetrate the grain leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Available theoretical models for the calculation of SEE yield applicable for neutral, planar or bulk surfaces are generally based on Sternglass Equation. However, viable models for charging of individual dust grains do not exist at the present time. Therefore, the SEE yields have to be obtained by some experimental methods at the present time. We have conducted experimental studies on charging of individual micron size dust grains in simulated space environments using an electrodynamic balance (EDB) facility at NASA-MSFC. The results of our extensive laboratory study of charging of individual micron-size dust grains by low energy electron impact indicate that the SEE by electron impact is a very complex process expected to be substantially different from the bulk materials. It was found that the incident electrons may lead to positive or negative charging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration. In this paper we give a more elaborate discussion about the possible effects of the AC field in the EDB on dust charging measurements by comparing the secondary electron emission time-period (tau (sub em) (s/e)) with the time-period (tau (sub ac) (ms)) of the AC field cycle in the EDB that we have briefly addressed in our previous publication.

Indirect Charged Particle Detection: Concepts and a Classroom Demonstration

ERIC Educational Resources Information Center

Childs, Nicholas B.; Horányi, Mihály; Collette, Andrew

2013-01-01

We describe the principles of macroscopic charged particle detection in the laboratory and their connections to concepts taught in the physics classroom. Electrostatic dust accelerator systems, capable of launching charged dust grains at hypervelocities (1-100 km/s), are a critical tool for space exploration. Dust grains in space typically have…

Point charge representation of multicenter multipole moments in calculation of electrostatic properties

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

1993-01-01

Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

Space charge effects in ultrafast electron diffraction and imaging

NASA Astrophysics Data System (ADS)

Tao, Zhensheng; Zhang, He; Duxbury, P. M.; Berz, Martin; Ruan, Chong-Yu

2012-02-01

Understanding space charge effects is central for the development of high-brightness ultrafast electron diffraction and microscopy techniques for imaging material transformation with atomic scale detail at the fs to ps timescales. We present methods and results for direct ultrafast photoelectron beam characterization employing a shadow projection imaging technique to investigate the generation of ultrafast, non-uniform, intense photoelectron pulses in a dc photo-gun geometry. Combined with N-particle simulations and an analytical Gaussian model, we elucidate three essential space-charge-led features: the pulse lengthening following a power-law scaling, the broadening of the initial energy distribution, and the virtual cathode threshold. The impacts of these space charge effects on the performance of the next generation high-brightness ultrafast electron diffraction and imaging systems are evaluated.

Electrostatic Studies for the 2008 Hubble Service Repair Mission

NASA Technical Reports Server (NTRS)

Buhler, C. R.; Clements, J. S.; Calle, C. I.

2012-01-01

High vacuum triboelectric testing of space materials was required to identify possible Electrostatic Discharge (ESD) concerns for the astronauts in space during electronics board replacement on the Hubble Space Telescope. Testing under high vacuum conditions with common materials resulted in some interesting results. Many materials were able to charge to high levels which did not dissipate quickly even when grounded. Certain materials were able to charge up in contact with grounded metals while others were not. An interesting result was that like materials did not exchange electrostatic charge under high vacuum conditions. The most surprising experimental result is the lack of brush discharges from charged insulators under high vacuum conditions.

Simulation of Energetic Neutral Atom Images at Venus

NASA Astrophysics Data System (ADS)

Gunell, H.; Holmström, M.; Biernat, H. K.; Erkaev, N. V.; Lammer, H.; Lichtenegger, H.; Penz, T.

2003-12-01

We present simulated images of energetic neutral atoms (ENAs) produced in charge exchange collisions between solar wind protons and neutral atoms in the exosphere of Venus. The plasma flow around Venus is modelled by a semi-analytical MHD simulation that includes mass-loading (Biernat et al., J. Geophys. Res., vol. 104, 12617--12626, 1999; Biernat,et al., Adv. Space Res., 28, 2001). These results are compared with the results that are obtained when the Spreiter-Stahara flow model (Spreiter and Stahara, Adv Space Res., 14, 5--19, 1994) is used. The ENA images are calculated by combining the proton bulk flow and temperature results of the MHD model with a model of the neutral atmosphere using the energy dependent cross sections for the charge exchange collisions. The ENA production rate is integrated along lines of sight to a virtual instrument, thus simulating what could be measured by a space-craft-carried ENA instrument. The images are found to be dominated by two local maxima. One produced by charge exchange collisions in the solar wind, upstream of the bow shock, and the other close to the dayside ionopause. The main contribution to the ENA flux observed in the ENA images stems from a region of space between the ionopause and the bow shock on the dayside of the planet. The simulated ENA fluxes at Venus are lower than those obtained in similar simulations of ENA images at Mars (Holmström et al., J. Geophys. Res., 107, 1277, doi: 10.1029/2001JA000325, 2002). The reason for the lower ENA flux at Venus is thought to be the smaller extent of Venus' exosphere. The steeper falloff of the neutral gas density with altitude in the exosphere of Venus is caused by Venus' mass, which is 7.5 times greater than the mass of Mars. The dependence of the ENA flux on the altitude of the ionopause is studied numerically, and it is found that the ENA flux decreases as the ionopause altitude is increased.

Space charge neutralization by electron-transparent suspended graphene

PubMed Central

Srisonphan, Siwapon; Kim, Myungji; Kim, Hong Koo

2014-01-01

Graphene possesses many fascinating properties originating from the manifold potential for interactions at electronic, atomic, or molecular levels. Here we report measurement of electron transparency and hole charge induction response of a suspended graphene anode on top of a void channel formed in a SiO2/Si substrate. A two-dimensional (2D) electron gas induced at the oxide interface emits into air and makes a ballistic transport toward the suspended graphene. A small fraction (>~0.1%) of impinging electrons are captured at the edge of 2D hole system in graphene, demonstrating good transparency to very low energy (<3 eV) electrons. The hole charges induced in the suspended graphene anode have the effect of neutralizing the electron space charge in the void channel. This charge compensation dramatically enhances 2D electron gas emission at cathode to the level far surpassing the Child-Langmuir's space-charge-limited emission. PMID:24441774

Orbital-Dependent-Functionals within Density Functional Theory: Methodology and Applications

NASA Astrophysics Data System (ADS)

Makmal, Adi

I have designed and implemented a new numerical scheme for solving Kohn-Sham (KS) equations for diatomic systems, together with a full solution of the OEP equation. The equations are solved on a real-space prolate spheroidal coordinate grid, such that all the system's electrons are taken into account. The OEP equation is solved via the S-iteration scheme. This newly developed software package is called DARSEC (DiAtomic Real-Space Electronic structure Calculations). It involves no approximation except for the one inherent in the XC functional. Thus it is especially suitable for examining new functionals of any kind, and ODFs in particular. It is also an ideal tool for assessing the validity of commonly used approximations, for the same reasons. One case for which this uniqueness of DARSEC was exploited in this thesis is the examination of the validity of the pseudopotential approximation for KS gaps that are calculated with EXX OEP (xOEP). Before this study, use of the pseudopotential approximation in such calculations was called into question. I have shown that KS gaps obtained with pseudopotentials that have been constructed in a manner consistent with the exact-exchange functional agree with the all-electron results (i.e. without the pseudopotential approximation), for the cases studied. This confirmed the reliability of the pseudopotential approximation for ODFs such as EXX. Explicit density-dependent XC functionals traditionally fail to obtain atomization-energy as well as charge-dissociation curves that are, at least qualitatively, correct for diatomic systems. On the other hand, Hartree-Fock (HF) theory encounters no such problem. Hence, an additional goal of this research was to study the performances of the EXX functional (being the DFT counterpart of HF) in describing binding energies and charge dissociations for stretched diatomic molecules. Moreover, I wanted to investigate the special features of the resulting single and local EXX KS potential, as opposed to the non-local orbital specific HF potentials. I asked the following questions: Is it at all possible to obtain correct binding energy curves and charge dissociation curves with the local exact-exchange KS potential? What are the main features of such a local KS potential? And how are they related to the spatial shapes of the KS orbitals? To answer these questions, I calculated the electronic structures of highly stretched H2, HF and LiF molecules with EXX, using the Krieger, Li, and Iafrate (KLI) scheme. All calculations were done with DARSEC, whose coordinate system is highly suitable for calculating such stretched diatomic molecules. By examining several electronic configurations in a systematic manner, low energy ones were identified, and qualitatively correct binding-energy curves were obtained. For the LiF molecule a qualitatively correct charge separation curve was also achieved. Once the local EXX KLI potential was obtained for highly stretched diatomic systems, I could study its properties. Specifically, I have identified and demonstrated the following features: (a) The location and size of a constant shift in the potential and its relation to orbital spatial shapes; (b) The dependence of the shift's position on the inter-atomic separation length; (c) The existence of multiple constant shifts of the same kind; (d) The relation between the eigenvalues of the highly stretched diatomic system and the corresponding eigenvalues of the separated atoms - and how this relation is correlated with the asymptotic shift of the local potential. Understanding this unique combination of features sheds light on the mechanism with which the EXX potential enforces the correct charge dissociation. Last, a study on a novel ODF was initiated. The new ODF, suggested by Stephan Kummel, has a local function that mixes a fraction of EXX with a complementary fraction of exchange of the homogenous electronic gas (LDA), where a different fraction is assigned for each point in space. To derive the corresponding potential, the functional derivative of the new energy expression with respect to the KS orbitals was analytically derived. The new energy and potential expressions were implemented into DARSEC, and preliminary examinations were carried out. (Abstract shortened by UMI.)

Design of a Software for Calculating Isoelectric Point of a Polypeptide According to Their Net Charge Using the Graphical Programming Language LabVIEW

ERIC Educational Resources Information Center

Tovar, Glomen

2018-01-01

A software to calculate the net charge and to predict the isoelectric point (pI) of a polypeptide is developed in this work using the graphical programming language LabVIEW. Through this instrument the net charges of the ionizable residues of the chains of the proteins are calculated at different pH values, tabulated, pI is predicted and an Excel…

Interstellar Chemistry Gets More Complex With New Charged-Molecule Discovery

NASA Astrophysics Data System (ADS)

2007-07-01

Astronomers using data from the National Science Foundation's Robert C. Byrd Green Bank Telescope (GBT) have found the largest negatively-charged molecule yet seen in space. The discovery of the third negatively-charged molecule, called an anion, in less than a year and the size of the latest anion will force a drastic revision of theoretical models of interstellar chemistry, the astronomers say. Molecule formation Formation Process of Large, Negatively-Charged Molecule in Interstellar Space CREDIT: Bill Saxton, NRAO/AUI/NSF Click on image for page of graphics and detailed information "This discovery continues to add to the diversity and complexity that is already seen in the chemistry of interstellar space," said Anthony J. Remijan of the National Radio Astronomy Observatory (NRAO). "It also adds to the number of paths available for making the complex organic molecules and other large molecular species that may be precursors to life in the giant clouds from which stars and planets are formed," he added. Two teams of scientists found negatively-charged octatetraynyl, a chain of eight carbon atoms and one hydrogen atom, in the envelope of gas around an old, evolved star and in a cold, dark cloud of molecular gas. In both cases, the molecule had an extra electron, giving it a negative charge. About 130 neutral and about a dozen positively-charged molecules have been discovered in space, but the first negatively-charged molecule was not discovered until late last year. The largest previously-discovered negative ion found in space has six carbon atoms and one hydrogen atom. "Until recently, many theoretical models of how chemical reactions evolve in interstellar space have largely neglected the presence of anions. This can no longer be the case, and this means that there are many more ways to build large organic molecules in cosmic environments than have been explored," said Jan M. Hollis of NASA's Goddard Space Flight Center (GSFC). Ultraviolet light from stars can knock an electron off a molecule, creating a positively-charged ion. Astronomers had thought that molecules would not be able to retain an extra electron, and thus a negative charge, in interstellar space for a significant time. "That obviously is not the case," said Mike McCarthy of the Harvard-Smithsonian Center for Astrophysics. "Anions are surprisingly abundant in these regions." Remijan and his colleagues found the octatetraynyl anions in the envelope of the evolved giant star IRC +10 216, about 550 light-years from Earth in the constellation Leo. They found radio waves emitted at specific frequencies characteristic of the charged molecule by searching archival data from the GBT, the largest fully-steerable radio telescope in the world. Another team from the Harvard-Smithsonian Center for Astrophysics (CfA) found the same characteristic emission when they observed a cold cloud of molecular gas called TMC-1 in the constellation Taurus. These observations also were done with the GBT. In both cases, preceding laboratory experiments by the CfA team showed which radio frequencies actually are emitted by the molecule, and thus told the astronomers what to look for. "It is essential that likely interstellar molecule candidates are first studied in laboratory experiments so that the radio frequencies they can emit are known in advance of an astronomical observation," said Frank Lovas of the National Institute of Standards and Technology (NIST). Both teams announced their results in the July 20 edition of the Astrophysical Journal Letters. "With three negatively-charged molecules now found in a short period of time, and in very different environments, it appears that many more probably exist. We believe that we can discover more new species using very sensitive and advanced radio telescopes such as the GBT, once they have been characterized in the laboratory," said Sandra Bruenken of the CfA. "Further detailed studies of anions, including astronomical observations, laboratory studies, and theoretical calculations, will allow us to use them to reveal new information about the physical and chemical processes going on in interstellar space," said Martin Cordiner, of Queen's University in Belfast, Northern Ireland. "The GBT continues to take a leading role in discovering, identifying and mapping the distribution of the largest molecules ever found in astronomical environments and will continue to do so for the next several decades," said Phil Jewell of NRAO. In addition to Hollis, Lovas, Cordiner and Jewell, Remijan worked with Tom Millar of Queen's University in Belfast, Northern Ireland, and Andrew Markwick-Kemper of the University of Manchester in the UK. Bruenken worked with McCarthy, Harshal Gupta, Carl Gottlieb, and Patrick Thaddeus, all of the Harvard-Smithsonian Center for Astrophysics. The National Radio Astronomy Observatory is a facility of the National Science Foundation, operated under cooperative agreement by Associated Universities, Inc. Headquartered in Cambridge, Mass., the Harvard-Smithsonian Center for Astrophysics is a joint collaboration between the Smithsonian Astrophysical Observatory and the Harvard College Observatory. CfA scientists, organized into six research divisions, study the origin, evolution and ultimate fate of the universe.

Ab initio calculation of the potential bubble nucleus 34Si

NASA Astrophysics Data System (ADS)

Duguet, T.; Somà, V.; Lecluse, S.; Barbieri, C.; Navrátil, P.

2017-03-01

Background: The possibility that an unconventional depletion (referred to as a "bubble") occurs in the center of the charge density distribution of certain nuclei due to a purely quantum mechanical effect has attracted theoretical and experimental attention in recent years. Based on a mean-field rationale, a correlation between the occurrence of such a semibubble and an anomalously weak splitting between low angular-momentum spin-orbit partners has been further conjectured. Energy density functional and valence-space shell model calculations have been performed to identify and characterize the best candidates, among which 34Si appears as a particularly interesting case. While the experimental determination of the charge density distribution of the unstable 34Si is currently out of reach, (d ,p ) experiments on this nucleus have been performed recently to test the correlation between the presence of a bubble and an anomalously weak 1 /2--3 /2- splitting in the spectrum of 35Si as compared to 37S. Purpose: We study the potential bubble structure of 34Si on the basis of the state-of-the-art ab initio self-consistent Green's function many-body method. Methods: We perform the first ab initio calculations of 34Si and 36S. In addition to binding energies, the first observables of interest are the charge density distribution and the charge root-mean-square radius for which experimental data exist in 36S. The next observable of interest is the low-lying spectroscopy of 35Si and 37S obtained from (d ,p ) experiments along with the spectroscopy of 33Al and 35P obtained from knock-out experiments. The interpretation in terms of the evolution of the underlying shell structure is also provided. The study is repeated using several chiral effective field theory Hamiltonians as a way to test the robustness of the results with respect to input internucleon interactions. The convergence of the results with respect to the truncation of the many-body expansion, i.e., with respect to the many-body correlations included in the calculation, is studied in detail. We eventually compare our predictions to state-of-the-art multireference energy density functional and shell model calculations. Results: The prediction regarding the (non)existence of the bubble structure in 34Si varies significantly with the nuclear Hamiltonian used. However, demanding that the experimental charge density distribution and the root-mean-square radius of 36S be well reproduced, along with 34Si and 36S binding energies, only leaves the NNLOsat Hamiltonian as a serious candidate to perform this prediction. In this context, a bubble structure, whose fingerprint should be visible in an electron scattering experiment of 34Si, is predicted. Furthermore, a clear correlation is established between the occurrence of the bubble structure and the weakening of the 1 /2--3 /2- splitting in the spectrum of 35Si as compared to 37S. Conclusions: The occurrence of a bubble structure in the charge distribution of 34Si is convincingly established on the basis of state-of-the-art ab initio calculations. This prediction will have to be reexamined in the future when improved chiral nuclear Hamiltonians are constructed. On the experimental side, present results act as a strong motivation to measure the charge density distribution of 34Si in future electron scattering experiments on unstable nuclei. In the meantime, it is of interest to perform one-neutron removal on 34Si and 36S in order to further test our theoretical spectral strength distributions over a wide energy range.

An Analysis of High-Power Radar TR-Limited with Very Short Recovery Time,

DTIC Science & Technology

1981-05-07

field in the gap will continuously grow stronger, until the space charge field cancels the accelerating effect of 19 the high frequency field on the...weak in the middle. 29 .,.a1 ,-t *’:.--’ ’ - - Clearly the space charge field has a repelling effect on the secondary electrons emitted by electrode...homogeneous. Therefore, the bias value in the space charge field induces an effect on the kinetic state of the electronic dissipation process. This is small

Tuning charge transfer in the LaTiO3/RO/LaNiO3 (R = rare-earth) superlattices by the rare-earth oxides interfaces from a first-principles calculation

NASA Astrophysics Data System (ADS)

Yao, Fen; Zhang, Lifang; Meng, Junling; Liu, Xiaojuan; Zhang, Xiong; Zhang, Wenwen; Meng, Jian; Zhang, Hongjie

2018-03-01

We investigate the internal charge transfer at the isopolar interfaces in LaTiO3/RO/LaNiO3 (R = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) superlattices by means of density functional theory calculations. The charge transfer from Ti sites to Ni sites in all superlattices is induced by the electronegativity difference between the elements Ti and Ni, and the lanthanide oxides interfaces can modulate the amount of charge transfer. Comparison of the perovskite heterostructures with the different rare-earth interfaces shows that increasing the deviations of bond angles from 180.0° and the oxygen motions near the interfaces enhance charge transfer. The 4f electrons themselves of rare-earth elements have faint influences on charge transfer. In addition, the reasons why our calculated 4f states of Sm and Tm elements disagree with the experimental systems have been provided. It is hoped that all the calculated results could be used to design new functional nanoelectronic devices in perovskite oxides.

Breaking generalized covariance, classical renormalization, and boundary conditions from superpotentials

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

Livshits, Gideon I., E-mail: livshits.gideon@mail.huji.ac.il

2014-02-15

Superpotentials offer a direct means of calculating conserved charges associated with the asymptotic symmetries of space-time. Yet superpotentials have been plagued with inconsistencies, resulting in nonphysical or incongruent values for the mass, angular momentum, and energy loss due to radiation. The approach of Regge and Teitelboim, aimed at a clear Hamiltonian formulation with a boundary, and its extension to the Lagrangian formulation by Julia and Silva have resolved these issues, and have resulted in a consistent, well-defined and unique variational equation for the superpotential, thereby placing it on a firm footing. A hallmark solution of this equation is the KBLmore » superpotential obtained from the first-order Lovelock Lagrangian. Nevertheless, here we show that these formulations are still insufficient for Lovelock Lagrangians of higher orders. We present a paradox, whereby the choice of fields affects the superpotential for equivalent on-shell dynamics. We offer two solutions to this paradox: either the original Lagrangian must be effectively renormalized, or that boundary conditions must be imposed, so that space-time be asymptotically maximally symmetric. Non-metricity is central to this paradox, and we show how quadratic non-metricity in the bulk of space-time contributes to the conserved charges on the boundary, where it vanishes identically. This is a realization of the gravitational Higgs mechanism, proposed by Percacci, where the non-metricity is the analogue of the Goldstone boson.« less

Particle-in-cell simulations of Hall plasma thrusters

NASA Astrophysics Data System (ADS)

Miranda, Rodrigo; Ferreira, Jose Leonardo; Martins, Alexandre

2016-07-01

Hall plasma thrusters can be modelled using particle-in-cell (PIC) simulations. In these simulations, the plasma is described by a set of equations which represent a coupled system of charged particles and electromagnetic fields. The fields are computed using a spatial grid (i.e., a discretization in space), whereas the particles can move continuously in space. Briefly, the particle and fields dynamics are computed as follows. First, forces due to electric and magnetic fields are employed to calculate the velocities and positions of particles. Next, the velocities and positions of particles are used to compute the charge and current densities at discrete positions in space. Finally, these densities are used to solve the electromagnetic field equations in the grid, which are interpolated at the position of the particles to obtain the acting forces, and restart this cycle. We will present numerical simulations using software for PIC simulations to study turbulence, wave and instabilities that arise in Hall plasma thrusters. We have sucessfully reproduced a numerical simulation of a SPT-100 Hall thruster using a two-dimensional (2D) model. In addition, we are developing a 2D model of a cylindrical Hall thruster. The results of these simulations will contribute to improve the performance of plasma thrusters to be used in Cubesats satellites currenty in development at the Plasma Laboratory at University of Brasília.

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

PubMed Central

Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

2013-01-01

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges −5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol−1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol−1). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning. PMID:24320250

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

PubMed

Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H

2013-11-14

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol(-1)) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol(-1)). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

NASA Astrophysics Data System (ADS)

Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

2013-11-01

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol-1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol-1). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.

Recent Excitation, Charge Exchange, and Lifetime Results in Highly Charged Ions Relevant to Stellar, Interstellar, Solar and Comet Phenomena

NASA Technical Reports Server (NTRS)

Chutjian, A.; Hossain, S.; Mawhorter, R. J.; Smith, S. J.

2006-01-01

Recent JPL absolute excitation and charge exchange cross sections, and measurements of lifetimes of metastable levels in highly-charged ions (HCIs) are reported. These data provide benchmark comparisons to results of theoretical calculations. Theoretical approaches can then be used to calculate the vast array of data which cannot be measured due to experimental constraints. Applications to the X-ray emission from comets are given.

A new method to calculate the beam charge for an integrating current transformer

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

Wu Yuchi; Han Dan; Zhu Bin

2012-09-15

The integrating current transformer (ICT) is a magnetic sensor widely used to precisely measure the charge of an ultra-short-pulse charged particle beam generated by traditional accelerators and new laser-plasma particle accelerators. In this paper, we present a new method to calculate the beam charge in an ICT based on circuit analysis. The output transfer function shows an invariable signal profile for an ultra-short electron bunch, so the function can be used to evaluate the signal quality and calculate the beam charge through signal fitting. We obtain a set of parameters in the output function from a standard signal generated bymore » an ultra-short electron bunch (about 1 ps in duration) at a radio frequency linear electron accelerator at Tsinghua University. These parameters can be used to obtain the beam charge by signal fitting with excellent accuracy.« less

Understanding the Thickness-Dependent Performance of Organic Bulk Heterojunction Solar Cells: The Influence of Mobility, Lifetime, and Space Charge.

PubMed

Kirchartz, Thomas; Agostinelli, Tiziano; Campoy-Quiles, Mariano; Gong, Wei; Nelson, Jenny

2012-12-06

We investigate the reasons for the dependence of photovoltaic performance on the absorber thickness of organic solar cells using experiments and drift-diffusion simulations. The main trend in photocurrent and fill factor versus thickness is determined by mobility and lifetime of the charge carriers. In addition, space charge becomes more and more important the thicker the device is because it creates field free regions with low collection efficiency. The two main sources of space-charge effects are doping and asymmetric mobilities. We show that for our experimental results on Si-PCPDTBT:PC71BM (poly[(4,40-bis(2-ethylhexyl)dithieno[3,2-b:20,30-d]silole)-2,6-diyl-alt-(4,7-bis(2-thienyl)-2,1,3-benzothiadiazole)-5,50-diyl]:[6,6]-phenyl C71-butyric acid methyl ester) solar cells, the influence of doping is most likely the dominant influence on the space charge and has an important effect on the thickness dependence of performance.

Two-dimensional axisymmetric Child-Langmuir scaling law

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

Ragan-Kelley, Benjamin; Verboncoeur, John; Feng Yang

The classical one-dimensional (1D) Child-Langmuir law was previously extended to two dimensions by numerical calculation in planar geometries. By considering an axisymmetric cylindrical system with axial emission from a circular cathode of radius r, outer drift tube radius R>r, and gap length L, we further examine the space charge limit in two dimensions. Simulations were done with no applied magnetic field as well as with a large (100 T) longitudinal magnetic field to restrict motion of particles to 1D. The ratio of the observed current density limit J{sub CL2} to the theoretical 1D value J{sub CL1} is found to bemore » a monotonically decreasing function of the ratio of emission radius to gap separation r/L. This result is in agreement with the planar results, where the emission area is proportional to the cathode width W. The drift tube in axisymmetric systems is shown to have a small but measurable effect on the space charge limit. Strong beam edge effects are observed with J(r)/J(0) approaching 3.5. Two-dimensional axisymmetric electrostatic particle-in-cell simulations were used to produce these results.« less

Charged fixed point in the Ginzburg-Landau superconductor and the role of the Ginzburg parameter /κ

NASA Astrophysics Data System (ADS)

Kleinert, Hagen; Nogueira, Flavio S.

2003-02-01

We present a semi-perturbative approach which yields an infrared-stable fixed point in the Ginzburg-Landau for N=2, where N/2 is the number of complex components. The calculations are done in d=3 dimensions and below Tc, where the renormalization group functions can be expressed directly as functions of the Ginzburg parameter κ which is the ratio between the two fundamental scales of the problem, the penetration depth λ and the correlation length ξ. We find a charged fixed point for κ>1/ 2, that is, in the type II regime, where Δκ≡κ-1/ 2 is shown to be a natural expansion parameter. This parameter controls a momentum space instability in the two-point correlation function of the order field. This instability appears at a non-zero wave-vector p0 whose magnitude scales like ˜ Δκ β¯, with a critical exponent β¯=1/2 in the one-loop approximation, a behavior known from magnetic systems with a Lifshitz point in the phase diagram. This momentum space instability is argued to be the origin of the negative η-exponent of the order field.

Longitudinal bunch shaping of picosecond high-charge MeV electron beams

DOE PAGES

Beaudoin, B. L.; Thangaraj, J. C. T.; Edstrom, Jr., D.; ...

2016-10-20

With ever increasing demands for intensities in modern accelerators, the understanding of space-charge effects becomes crucial. Herein are presented measurements of optically shaped picosecond-long electron beams in a superconducting L-band linac over a wide range of charges, from 0.2 nC to 3.4 nC. At low charges, the shape of the electron beam is preserved, while at higher charge densities, modulations on the beam convert to energy modulations. Here, energy profile measurements using a spectrometer and time profile measurements using a streak camera reveal the dynamics of longitudinal space-charge on MeV-scale electron beams.

Validation of the NASCAP model using spaceflight data

NASA Technical Reports Server (NTRS)

Stannard, P. R.; Katz, I.; Gedeon, L.; Roche, J. C.; Rubin, A. G.; Tautz, M. F.

1982-01-01

The NASA Charging Analyzer Program (NASCAP) has been validated in a space environment. Data collected by the SCATHA (Spacecraft Charging at High Altitude) spacecraft has been used with NASCAP to simulate the charging response of the spacecraft ground conductor and dielectric surfaces with considerable success. Charging of the spacecraft ground observed in eclipse, during moderate and severe substorm environments, and in sunlight has been reproduced using the code. Close agreement between both the currents and potentials measured by the SSPM's, and the NASCAP simulated response, has been obtained for differential charging. It is concluded that NASCAP is able to predict spacecraft charging behavior in a space environment.

Over-injection and self-oscillations in an electron vacuum diode

NASA Astrophysics Data System (ADS)

Leopold, J. G.; Siman-Tov, M.; Goldman, A.; Krasik, Ya. E.

2017-07-01

We demonstrate a practical means by which one can inject more than the space-charge limiting current into a vacuum diode. This over-injection causes self-oscillations of the space-charge resulting in an electron beam current modulation at a fixed frequency, a reaction of the system to the Coulomb repulsive forces due to charge accumulation.

Benchmark Studies of the Effectiveness of Structural and Internal Materials as Radiation Shielding for the International Space Station

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

Miller, J.; Zeitlin, C.; Cucinotta, F.A.

2002-05-09

Accelerator-based measurements and model calculations have been used to study the heavy ion radiation transport properties of materials in use on the International Space Station (ISS). Samples of the ISS aluminum outer hull were augmented with various configurations of internal wall material and polyethylene. The materials were bombarded with high energy Fe ions characteristic of a significant part of the Galactic Cosmic Ray (GCR) heavy ion spectrum. Transmitted primary ions and charged fragments produced in nuclear collisions in the materials were measured near the beam axis, and a model was used to extrapolate from the data to lower beam energiesmore » and to a lighter ion. For the materials and ions studied, at incident particle energies from 1037 MeV/nucleon down to at least 600 MeV/nucleon, nuclear fragmentation reduces the average dose and dose equivalent per incident ion. At energies below 400 MeV/nucleon, the calculation predicts that as material is added, increased ionization energy loss produces increases in some dosimetric quantities. These limited results suggest that the addition of modest amounts of polyethylene or similar material to the interior of the ISS will reduce the dose to ISS crews from space radiation; however the radiation transport properties of ISS materials should be evaluated with a realistic space radiation field.« less

Benchmark studies of the effectiveness of structural and internal materials as radiation shielding for the international space station.

PubMed

Miller, J; Zeitlin, C; Cucinotta, F A; Heilbronn, L; Stephens, D; Wilson, J W

2003-03-01

Accelerator-based measurements and model calculations have been used to study the heavy-ion radiation transport properties of materials in use on the International Space Station (ISS). Samples of the ISS aluminum outer hull were augmented with various configurations of internal wall material and polyethylene. The materials were bombarded with high-energy iron ions characteristic of a significant part of the galactic cosmic-ray (GCR) heavy-ion spectrum. Transmitted primary ions and charged fragments produced in nuclear collisions in the materials were measured near the beam axis, and a model was used to extrapolate from the data to lower beam energies and to a lighter ion. For the materials and ions studied, at incident particle energies from 1037 MeV/nucleon down to at least 600 MeV/nucleon, nuclear fragmentation reduces the average dose and dose equivalent per incident ion. At energies below 400 MeV/nucleon, the calculation predicts that as material is added, increased ionization energy loss produces increases in some dosimetric quantities. These limited results suggest that the addition of modest amounts of polyethylene or similar material to the interior of the ISS will reduce the dose to ISS crews from space radiation; however, the radiation transport properties of ISS materials should be evaluated with a realistic space radiation field. Copyright 2003 by Radiation Research Society

Electronegativity equalization method: parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme.

PubMed

Jirousková, Zuzana; Vareková, Radka Svobodová; Vanek, Jakub; Koca, Jaroslav

2009-05-01

The electronegativity equalization method (EEM) was developed by Mortier et al. as a semiempirical method based on the density-functional theory. After parameterization, in which EEM parameters A(i), B(i), and adjusting factor kappa are obtained, this approach can be used for calculation of average electronegativity and charge distribution in a molecule. The aim of this work is to perform the EEM parameterization using the Merz-Kollman-Singh (MK) charge distribution scheme obtained from B3LYP/6-31G* and HF/6-31G* calculations. To achieve this goal, we selected a set of 380 organic molecules from the Cambridge Structural Database (CSD) and used the methodology, which was recently successfully applied to EEM parameterization to calculate the HF/STO-3G Mulliken charges on large sets of molecules. In the case of B3LYP/6-31G* MK charges, we have improved the EEM parameters for already parameterized elements, specifically C, H, N, O, and F. Moreover, EEM parameters for S, Br, Cl, and Zn, which have not as yet been parameterized for this level of theory and basis set, we also developed. In the case of HF/6-31G* MK charges, we have developed the EEM parameters for C, H, N, O, S, Br, Cl, F, and Zn that have not been parameterized for this level of theory and basis set so far. The obtained EEM parameters were verified by a previously developed validation procedure and used for the charge calculation on a different set of 116 organic molecules from the CSD. The calculated EEM charges are in a very good agreement with the quantum mechanically obtained ab initio charges. 2008 Wiley Periodicals, Inc.

Charge Transport in Spiro-OMeTAD Investigated through Space-Charge-Limited Current Measurements

NASA Astrophysics Data System (ADS)

Röhr, Jason A.; Shi, Xingyuan; Haque, Saif A.; Kirchartz, Thomas; Nelson, Jenny

2018-04-01

Extracting charge-carrier mobilities for organic semiconductors from space-charge-limited conduction measurements is complicated in practice by nonideal factors such as trapping in defects and injection barriers. Here, we show that by allowing the bandlike charge-carrier mobility, trap characteristics, injection barrier heights, and the shunt resistance to vary in a multiple-trapping drift-diffusion model, a numerical fit can be obtained to the entire current density-voltage curve from experimental space-charge-limited current measurements on both symmetric and asymmetric 2 ,2',7 ,7' -tetrakis(N ,N -di-4-methoxyphenylamine)-9 ,9' -spirobifluorene (spiro-OMeTAD) single-carrier devices. This approach yields a bandlike mobility that is more than an order of magnitude higher than the effective mobility obtained using analytical approximations, such as the Mott-Gurney law and the moving-electrode equation. It is also shown that where these analytical approximations require a temperature-dependent effective mobility to achieve fits, the numerical model can yield a temperature-, electric-field-, and charge-carrier-density-independent mobility. Finally, we present an analytical model describing trap-limited current flow through a semiconductor in a symmetric single-carrier device. We compare the obtained charge-carrier mobility and trap characteristics from this analytical model to the results from the numerical model, showing excellent agreement. This work shows the importance of accounting for traps and injection barriers explicitly when analyzing current density-voltage curves from space-charge-limited current measurements.

Recombination properties of dislocations in GaN

NASA Astrophysics Data System (ADS)

Yakimov, Eugene B.; Polyakov, Alexander Y.; Lee, In-Hwan; Pearton, Stephen J.

2018-04-01

The recombination activity of threading dislocations in n-GaN with different dislocation densities and different doping levels was studied using electron beam induced current (EBIC). The recombination velocity on a dislocation, also known as the dislocation recombination strength, was calculated. The results suggest that dislocations in n-GaN giving contrast in EBIC are charged and surrounded by a space charge region, as evidenced by the observed dependence of dislocation recombination strength on dopant concentration. For moderate (below ˜108 cm-2) dislocation densities, these defects do not primarily determine the average diffusion length of nonequilibrium charge carriers, although locally, dislocations are efficient recombination sites. In general, it is observed that the effect of the growth method [standard metalorganic chemical vapor deposition (MOCVD), epitaxial lateral overgrowth versions of MOCVD, and hydride vapor phase epitaxy] on the recombination activity of dislocations is not very pronounced, although the average diffusion lengths can widely differ for various samples. The glide of basal plane dislocations at room temperature promoted by low energy electron irradiation does not significantly change the recombination properties of dislocations.

Theoretical study of the criteria and consequences of hydrodynamic electron flow in graphene.

NASA Astrophysics Data System (ADS)

Adam, Shaffique; Ho, Derek; Yudhistira, Indra; Chakraborty, Nilotpal

Experiments on graphene electrons have succeeded in entering the hydrodynamic regime, as demonstrated by successful observations of Wiedemann-Franz law violations, and evidence for electron vortices. The hydrodynamic regime is expected to occur when electron-electron interactions dominate over all other electron collision mechanisms. We calculate the electron-electron, electron-impurity and electron-phonon scattering rates as a function of temperature, charge doping and disorder (charge puddle) strength. We find that there exists a window in parameter space where electron-electron scattering dominates and hydrodynamic effects become observable. However, we also find that disorder induced carrier density inhomogeneity continues to play an important role in the vicinity of charge neutrality, even in the strongly interacting hydrodynamic regime. For example, although the ratio of thermal conductivity and electrical conductivity show a violation of the Wiedemann-Franz law in the aforementioned experiment, the electrical conductivity as a function of temperature still follows a disorder-driven universal scaling theory first predicted in This work was supported by the National Research Foundation of Singapore (NRF-NRFF2012-01).

Crystal growth, spectroscopic, DFT computational and third harmonic generation studies of nicotinic acid

NASA Astrophysics Data System (ADS)

Thaya Kumari, C. Rathika; Nageshwari, M.; Raman, R. Ganapathi; Caroline, M. Lydia

2018-07-01

An organic centrosymmetric nicotinic acid (NA) single crystal has been grown employing slow evaporation method in water. NA crystallizes in monoclinic system with centric space group P21/C. The experimental and theoretical investigation includes vibrational spectra based on Hartree - Fock (HF) and density functional theory (DFT) has been applied using different function at B3LYP level of theory using 6-311G++(d,p) basis set. The optical transparency of the title molecule was examined by TD- DFT analysis and for comparison basis experimental UV-Vis spectrum was recorded. The interaction of charge within the molecule was analyzed and the HOMO - LUMO energy gap was evaluated. The value of dipole moment, Mulliken charge and molecular electrostatic potential were estimated at the same level of theory. Also the first order hyper polarizability for NA was calculated. The dielectric behavior of the grown crystal was determined for few selected temperatures. The third order nonlinear response of NA has been examined using Z-scan technique and nonlinear susceptibility (χ3), nonlinear refraction (n2) and nonlinear absorption coefficient (β) has been calculated. The current results clearly indicate that the title compound is an excellent applicant in the domain of opto - electronic applications.

Particle accelerator employing transient space charge potentials

DOEpatents

Post, Richard F.

1990-01-01

The invention provides an accelerator for ions and charged particles. The plasma is generated and confined in a magnetic mirror field. The electrons of the plasma are heated to high temperatures. A series of local coils are placed along the axis of the magnetic mirror field. As an ion or particle beam is directed along the axis in sequence the coils are rapidly pulsed creating a space charge to accelerate and focus the beam of ions or charged particles.

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

NASA Astrophysics Data System (ADS)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

2013-08-01

Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

I-V-T analysis of radiation damage in high efficiency Si solar cells

NASA Technical Reports Server (NTRS)

Banerjee, S.; Anderson, W. A.; Rao, B. B.

1985-01-01

A detailed analysis of current-voltage characteristics of N(+)-P/P solar cells indicate that there is a combination of different mechanisms which results in an enhancement in the dark current and in turn deteriorates the photovoltaic performance of the solar cells after 1 MeV e(-) irradiation. The increase in the dark current is due to three effects, i.e., bulk recombination, space charge recombination by deep traps and space charge recombination through shallow traps. It is shown that the increase in bulk recombination current is about 2 to 3 orders of magnitude whereas space charge recombination current due to shallow traps increases only by an order or so and no space charge recombination through deep traps was observed after irradiation. Thus, in order to improve the radiation hardness of these devices, bulk properties should be preserved.

SR90, strontium shaped-charge critical ionization velocity experiment

NASA Technical Reports Server (NTRS)

Wescott, Eugene M.; Stenbaek-Nielsen, Hans; Swift, Daniel W.; Valenzuela, Arnoldo; Rees, David

1990-01-01

In May 1986 an experiment was performed to test Alfven's critical ionization velocity (CIV) effect in free space, using the first high explosive shaped charge with a conical liner of strontium metal. The release, made at 540 km altitude at dawn twilight, was aimed at 48 deg to B. The background electron density was 1.5 x 10(exp 4) cu cm. A faint field-aligned Sr(+) ion streak with tip velocity of 2.6 km/s was observed from two optical sites. Using two calibration methods, it was calculated that between 4.5 x 10(exp 20) and 2 x 10(exp 21) ions were visible. An ionization time constant of 1920 s was calculated for Sr from the solar UV spectrum and ionization cross section which combined with a computer simulation of the injection predicts 1.7 x 10(exp 21) solar UV ions in the low-velocity part of the ion streak. Thus all the observed ions are from solar UV ionization of the slow (less than critical) velocity portion of the neutral jet. The observed neutral Sr velocity distribution and computer simulations indicate that 2 x 10(exp 21) solar UV ions would have been created from the fast (greater than critical) part of the jet. They would have been more diffuse, and were not observed. Using this fact it was estimated that any CIV ions created were less than 10(exp 21). It was concluded that future Sr CIV free space experiments should be conducted below the UV shadow height and in much larger background plasma density.

Rashba-type spin splitting and the electronic structure of ultrathin Pb/MoTe2 heterostructure

NASA Astrophysics Data System (ADS)

Du, X.; Wang, Z. Y.; Huang, G. Q.

2016-11-01

The spin-polarized band structures of the Pb(111)/MoTe2 heterostructure are studied by the first-principles calculations. Due to strong spin-orbit coupling and space inversion asymmetry, large Rashba spin splitting of electronic bands appears in this hybrid system. The spin splitting is completely out-of-plane and opposite at \\bar{K} and {\\bar{K}}\\prime points. Rashba spin splitting also appears along the in-plane momentum direction around the \\bar{{{Γ }}} point due to the existence of surface potential gradient induced by charge transfer at interface. Furthermore, our calculations show that the spin-polarized bands closely approach the Fermi level in Pb/MoTe2 heterostructure, showing that this heterostructure may be a good candidate in valleytronics or spintronics.

Comparison between field mill and corona point instrumentation at Kennedy Space Center - Use of these data with a model to determine cloudbase electric fields

NASA Technical Reports Server (NTRS)

Markson, R.; Anderson, B.; Govaert, J.; Fairall, C. W.

1989-01-01

A novel coronal current-determining instrument is being used at NASA-KSC which overcomes previous difficulties with wind sensitivity and a voltage-threshold 'deadband'. The mounting of the corona needle at an elevated location reduces coronal and electrode layer space-charge influences on electric fields, rendering the measurement of space charge density possible. In conjunction with a space-charge compensation model, these features allow a more realistic estimation of cloud base electric fields and the potential for lightning strike than has previously been possible with ground-based sensors.

The effects of γ-ray on charging behaviour using polyimide

NASA Astrophysics Data System (ADS)

Qin, Sichen; Tu, Youping; Tan, Tian; Wang, Shaohe; Yuan, Zhikang; Wang, Cong; Li, Laifeng; Wu, Zhixiong

2018-06-01

Insulation material is a key component of electrical equipment in satellites; its electrical properties determine the reliability and lifetime of the whole satellite. High-energy radioactive rays in space affect the molecular structure of the polymeric insulating materials. Under the action of plasma, high energy particles, along with the magnetic fields experienced in orbits, electric charges get injected into and trapped by the insulating material creating distortions in the electric field and even electrostatic discharges. Polyimides have been widely used for insulation in spacecraft. Choosing Co-60 gamma ray with irradiation doses of 1 MGy and 5 MGy to simulate the radiation environment of space, we investigated the effect of radiation on charging behaviour. The thermal stimulated current (TSC) from a high electric field over a wide range of temperatures was measured from which the activation energy was calculated. These results for the two sources show that the percentage increase in total charge was 133.3% and 119.4%. The γ, β 3, and α charge peaks of specimens after an irradiation dose of 1 MGy rose. In comparison, the β 2 peak of the 5 MGy-dosed specimens was enhanced. Also, there is almost no change in the γ, β 3, and α peaks. To understand the mechanism behind the TSC changes, the resulting physicochemical characteristics of an irradiated specimen were observed employing various analyses of chemical characteristics (x-ray photoelectron spectroscopy, differential scanning calorimetry and x-ray diffraction). Compared with the non-dosed specimen, the relative content of C–N and the glass transition temperature of the 1 MGy sample decreased, and the crystallinity increased, thus increasing the γ and α peak intensities. Compared with the 1 MGy sample, only the glass transition temperature had risen, thereby enhancing the β peak intensity. With the foregoing, a theoretical base for the selection and modification of insulation materials for spacecraft is provided.

First-Principles Study of MoO3/Graphene Composite as Cathode Material for High-Performance Lithium-Ion Batteries

NASA Astrophysics Data System (ADS)

Cui, Yanhua; Zhao, Yu; Chen, Hong; Wei, Kaiyuan; Ni, Shuang; Cui, Yixiu; Shi, Siqi

2018-03-01

Using first-principles calculations, we have systematically investigated the adsorption and diffusion behavior of Li in MoO3 bulk, on MoO3 (010) surface and in MoO3/graphene composite. Our results indicate that, in case of MoO3 bulk, Li diffusion barriers in the interlayer and intralayer spaces are 0.55 eV and 0.58 eV respectively, which are too high to warrant fast Lithium-ion charge/discharge processes. While on MoO3 (010) surface, Li exhibits a diffusion barrier as low as 0.07 eV which guarantees an extremely fast Li diffusion rate during charge/discharge cycling. However, in MoO3/graphene monolayer, Li diffusion barrier is at the same level as that on MoO3 (010) surface, which also ensures a very rapid Li charge/discharge rate. The rapid Li charge/discharge rate in this system originates from the removal of the upper dangling O1 atoms which hinder the Li diffusion on the lower MoO3 layer. Besides this, due to the interaction between Li and graphene, the Li average binding energy increases to 0.14 eV compared to its value on MoO3 (010) surface which contributes to a higher voltage. Additionally, the increased ratio of surface area provides more space for Li storage and the capacity of MoO3/graphene composite increases up to 279.2 mAhg-1. The last but not the least, due to the high conductivity of graphene, the conductivity of MoO3/graphene composite enhances greatly which is beneficial for electrode materials. In the light of present results, MoO3/graphene composite exhibits higher voltage, good conductivity, large Li capacity and very rapid Li charge/discharge rate, which prove it as a promising cathode material for high-performance lithium-ion batteries (LIBs).

Operational advances in ring current modeling using RAM-SCB

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

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

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

Operational Advances in Ring Current Modeling Using RAM-SCB

NASA Astrophysics Data System (ADS)

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

2010-12-01

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

42 CFR 405.378 - Interest charges on overpayment and underpayments to providers, suppliers, and other entities.

Code of Federal Regulations, 2010 CFR

2010-10-01

...) Interest will be calculated on a simple rather than a compound basis. (iii) Interest will be calculated in... 42 Public Health 2 2010-10-01 2010-10-01 false Interest charges on overpayment and underpayments... Compromise of Overpayments § 405.378 Interest charges on overpayment and underpayments to providers...

The effort to increase the space weather forecasting accuracy in KSWC

NASA Astrophysics Data System (ADS)

Choi, J. S.

2017-12-01

The Korean Space Weather Center (KSWC) of the National Radio Research Agency (RRA) is a government agency which is the official source of space weather information for Korean Government and the primary action agency of emergency measure to severe space weather condition as the Regional Warning Center of the International Space Environment Service (ISES). KSWC's main role is providing alerts, watches, and forecasts in order to minimize the space weather impacts on both of public and commercial sectors of satellites, aviation, communications, navigations, power grids, and etc. KSWC is also in charge of monitoring the space weather condition and conducting research and development for its main role of space weather operation in Korea. Recently, KSWC are focusing on increasing the accuracy of space weather forecasting results and verifying the model generated results. The forecasting accuracy will be calculated based on the probability statistical estimation so that the results can be compared numerically. Regarding the cosmic radiation does, we are gathering the actual measured data of radiation does using the instrument by cooperation with the domestic airlines. Based on the measurement, we are going to verify the reliability of SAFE system which was developed by KSWC to provide the cosmic radiation does information with the airplane cabin crew and public users.

Measurements of Ionospheric Density, Temperature, and Spacecraft Charging in a Space Weather Constellation

NASA Astrophysics Data System (ADS)

Balthazor, R. L.; McHarg, M. G.; Wilson, G.

2016-12-01

The Integrated Miniaturized Electrostatic Analyzer (IMESA) is a space weather sensor developed by the United States Air Force Academy and integrated and flown by the DoD's Space Test Program. IMESA records plasma spectrograms from which can be derived plasma density, temperature, and spacecraft frame charging. Results from IMESA currently orbiting on STPSat-3 are presented, showing frame charging effects dependent on a complex function of the number of solar panel cell strings switched in, solar panel current, and plasma density. IMESA will fly on four more satellites launching in the next two calendar years, enabling an undergraduate DoD space weather constellation in Low Earth Orbit that has the ability to significantly improve space weather forecasting capabilities using assimilative forecast models.

Calculations of heavy ion charge state distributions for nonequilibrium conditions

NASA Technical Reports Server (NTRS)

Luhn, A.; Hovestadt, D.

1985-01-01

Numerical calculations of the charge state distributions of test ions in a hot plasma under nonequilibrium conditions are presented. The mean ionic charges of heavy ions for finite residence times in an instantaneously heated plasma and for a non-Maxwellian electron distribution function are derived. The results are compared with measurements of the charge states of solar energetic particles, and it is found that neither of the two simple cases considered can explain the observations.

Nuclear Fission Investigation with Twin Ionization Chamber

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

Zeynalova, O.; Zeynalov, Sh.; Nazarenko, M.

2011-11-29

The purpose of the present paper was to report the recent results, obtained in development of digital pulse processing mathematics for prompt fission neutron (PFN) investigation using twin ionization chamber (TIC) along with fast neutron time-of-flight detector (ND). Due to well known ambiguities in literature (see refs. [4, 6, 9 and 11]), concerning a pulse induction on TIC electrodes by FF ionization, we first presented detailed mathematical analysis of fission fragment (FF) signal formation on TIC anode. The analysis was done using Ramo-Shockley theorem, which gives relation between charged particle motion between TIC electrodes and so called weighting potential. Weightingmore » potential was calculated by direct numerical solution of Laplace equation (neglecting space charge) for the TIC geometry and ionization, caused by FF. Formulae for grid inefficiency (GI) correction and digital pulse processing algorithms for PFN time-of-flight measurements and pulse shape analysis are presented and discussed.« less

The quantum-field renormalization group in the problem of a growing phase boundary

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

Antonov, N.V.; Vasil`ev, A.N.

1995-09-01

Within the quantum-field renormalization-group approach we examine the stochastic equation discussed by S.I. Pavlik in describing a randomly growing phase boundary. We show that, in contrast to Pavlik`s assertion, the model is not multiplicatively renormalizable and that its consistent renormalization-group analysis requires introducing an infinite number of counterterms and the respective coupling constants ({open_quotes}charge{close_quotes}). An explicit calculation in the one-loop approximation shows that a two-dimensional surface of renormalization-group points exits in the infinite-dimensional charge space. If the surface contains an infrared stability region, the problem allows for scaling with the nonuniversal critical dimensionalities of the height of the phase boundarymore » and time, {delta}{sub h} and {delta}{sub t}, which satisfy the exact relationship 2 {delta}{sub h}= {delta}{sub t} + d, where d is the dimensionality of the phase boundary. 23 refs., 1 tab.« less

Integrated numerical modeling of a laser gun injector

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

Liu, H.; Benson, S.; Bisognano, J.

1993-06-01

CEBAF is planning to incorporate a laser gun injector into the linac front end as a high-charge cw source for a high-power free electron laser and nuclear physics. This injector consists of a DC laser gun, a buncher, a cryounit and a chicane. The performance of the injector is predicted based on integrated numerical modeling using POISSON, SUPERFISH and PARMELA. The point-by-point method incorporated into PARMELA by McDonald is chosen for space charge treatment. The concept of ``conditioning for final bunching`` is employed to vary several crucial parameters of the system for achieving highest peak current while maintaining low emittancemore » and low energy spread. Extensive parameter variation studies show that the design will perform beyond the specifications for FEL operations aimed at industrial applications and fundamental scientific research. The calculation also shows that the injector will perform as an extremely bright cw electron source.« less

A 2D electrostatic PIC code for the Mark III Hypercube

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

Ferraro, R.D.; Liewer, P.C.; Decyk, V.K.

We have implemented a 2D electrostastic plasma particle in cell (PIC) simulation code on the Caltech/JPL Mark IIIfp Hypercube. The code simulates plasma effects by evolving in time the trajectories of thousands to millions of charged particles subject to their self-consistent fields. Each particle`s position and velocity is advanced in time using a leap frog method for integrating Newton`s equations of motion in electric and magnetic fields. The electric field due to these moving charged particles is calculated on a spatial grid at each time by solving Poisson`s equation in Fourier space. These two tasks represent the largest part ofmore » the computation. To obtain efficient operation on a distributed memory parallel computer, we are using the General Concurrent PIC (GCPIC) algorithm previously developed for a 1D parallel PIC code.« less

Splashing transients of 2D plasmons launched by swift electrons

PubMed Central

Lin, Xiao; Kaminer, Ido; Shi, Xihang; Gao, Fei; Yang, Zhaoju; Gao, Zhen; Buljan, Hrvoje; Joannopoulos, John D.; Soljačić, Marin; Chen, Hongsheng; Zhang, Baile

2017-01-01

Launching of plasmons by swift electrons has long been used in electron energy–loss spectroscopy (EELS) to investigate the plasmonic properties of ultrathin, or two-dimensional (2D), electron systems. However, the question of how a swift electron generates plasmons in space and time has never been answered. We address this issue by calculating and demonstrating the spatial-temporal dynamics of 2D plasmon generation in graphene. We predict a jet-like rise of excessive charge concentration that delays the generation of 2D plasmons in EELS, exhibiting an analog to the hydrodynamic Rayleigh jet in a splashing phenomenon before the launching of ripples. The photon radiation, analogous to the splashing sound, accompanies the plasmon emission and can be understood as being shaken off by the Rayleigh jet–like charge concentration. Considering this newly revealed process, we argue that previous estimates on the yields of graphene plasmons in EELS need to be reevaluated. PMID:28138546

Analytical Expressions for Thermo-Osmotic Permeability of Clays

NASA Astrophysics Data System (ADS)

Gonçalvès, J.; Ji Yu, C.; Matray, J.-M.; Tremosa, J.

2018-01-01

In this study, a new formulation for the thermo-osmotic permeability of natural pore solutions containing monovalent and divalent cations is proposed. The mathematical formulation proposed here is based on the theoretical framework supporting thermo-osmosis which relies on water structure alteration in the pore space of surface-charged materials caused by solid-fluid electrochemical interactions. The ionic content balancing the surface charge of clay minerals causes a disruption in the hydrogen bond network when more structured water is present at the clay surface. Analytical expressions based on our heuristic model are proposed and compared to the available data for NaCl solutions. It is shown that the introduction of divalent cations reduces the thermo-osmotic permeability by one third compared to the monovalent case. The analytical expressions provided here can be used to advantage for safety calculations in deep underground nuclear waste repositories.

Electromagnetic interaction of spacecraft with ambient environment

NASA Astrophysics Data System (ADS)

Ku, Hwar-Ching; Silver, David M.

1993-01-01

A model of the midcourse space experiment (MSX) spacecraft and its electromagnetic environment has been developed using the potential of large spacecraft in the Auroral region (POLAR) code. The geometric model has a resolution of 0.341 meters and uses six materials to simulate the electrical surface properties of MSX. The vehicle model includes features such as the major instruments, electronic boxes, radiators, a dewar and open bay, a booster attachment ring, and three different orientations of the solar panels. The electron and ion composition and temperature environment are modeled as a function of the solar activity. Additional parameters include the ram-wake orientation, the hot electron spectrum, day-night-twilight variations, latitudinal variations, and solar panel voltage biasing. Nominal low spacecraft charging cases are described. Calculation with a high peak energetic electron flux produces a ground potential of -180 volts and differential charging as high as 66 volts.

Robust singlet fission in pentacene thin films with tuned charge transfer interactions.

PubMed

Broch, K; Dieterle, J; Branchi, F; Hestand, N J; Olivier, Y; Tamura, H; Cruz, C; Nichols, V M; Hinderhofer, A; Beljonne, D; Spano, F C; Cerullo, G; Bardeen, C J; Schreiber, F

2018-03-05

Singlet fission, the spin-allowed photophysical process converting an excited singlet state into two triplet states, has attracted significant attention for device applications. Research so far has focused mainly on the understanding of singlet fission in pure materials, yet blends offer the promise of a controlled tuning of intermolecular interactions, impacting singlet fission efficiencies. Here we report a study of singlet fission in mixtures of pentacene with weakly interacting spacer molecules. Comparison of experimentally determined stationary optical properties and theoretical calculations indicates a reduction of charge-transfer interactions between pentacene molecules with increasing spacer molecule fraction. Theory predicts that the reduced interactions slow down singlet fission in these blends, but surprisingly we find that singlet fission occurs on a timescale comparable to that in pure crystalline pentacene. We explain the observed robustness of singlet fission in such mixed films by a mechanism of exciton diffusion to hot spots with closer intermolecular spacings.

Correlation Between the Extent of Catalytic Activity and Charge Density of Montmorillonites

PubMed Central

Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

2010-01-01

Abstract The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH3-(CH2)n-NH3]+, where n = 3–16 and 18, and then measuring d(001), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed. Key Words: Mars—Origin of life—Montmorillonite—Mineral catalysis—Layer charge density—X–ray diffractometry. Astrobiology 10, 743–749. PMID:20854214

Structure and dynamics of the peptide strand KRFK from the thrombospondin TSP-1 in water.

PubMed

Taleb Bendiab, W; Benomrane, B; Bounaceur, B; Dauchez, M; Krallafa, A M

2018-02-14

Theoretical investigations of a solute in liquid water at normal temperature and pressure can be performed at different levels of theory. Static quantum calculations as well as classical and ab initio molecular dynamics are used to completely explore the conformational space for large solvated molecular systems. In the classical approach, it is essential to describe all of the interactions of the solute and the solvent in detail. Water molecules are very often described as rigid bodies when the most commonly used interaction potentials, such as the SPCE and the TIP4P models, are employed. Recently, a physical model based upon a cluster of rigid water molecules with a tetrahedral architecture (AB 4 ) was proposed that describes liquid water as a mixture of both TIP4P and SPCE molecular species that occur in the proportions implied by the tetrahedral architecture (one central molecule versus four outer molecules; i.e., 20% TIP4P versus 80% SPCE molecules). In this work, theoretical spectroscopic data for a peptide strand were correlated with the structural properties of the peptide strand solvated in water, based on data calculated using different theoretical approaches and physical models. We focused on a particular peptide strand, KRFK (lysine-arginine-phenylalanine-lysine), found in the thrombospondin TSP-1, due to its interesting properties. As the activity and electronic structure of this system is strongly linked to its structure, we correlated its structure with charge-density maps obtained using different semi-empirical charge Q eq equations. The structural and thermodynamic properties obtained from classical simulations were correlated with ab initio molecular dynamics (AIMD) data. Structural changes in the peptide strand were rationalized in terms of the motions of atoms and groups of atoms. To achieve this, conformational changes were investigated using calculated infrared spectra for the peptide in the gas phase and in water solvent. The calculated AIMD infrared spectrum for the peptide was correlated with static quantum calculations of the molecular system based on a harmonic approach as well as the VDOS (vibrational density of states) spectra obtained using various classical solvent models (SPCE, TIP4P, and AB 4 ) and charge maps.

Ion Engine Plume Interaction Calculations for Prototypical Prometheus 1

NASA Technical Reports Server (NTRS)

Mandell, Myron J.; Kuharski, Robert A.; Gardner, Barbara M.; Katz, Ira; Randolph, Tom; Dougherty, Ryan; Ferguson, Dale C.

2005-01-01

Prometheus 1 is a conceptual mission to demonstrate the use of atomic energy for distant space missions. The hypothetical spacecraft design considered in this paper calls for multiple ion thrusters, each with considerably higher beam energy and beam current than have previously flown in space. The engineering challenges posed by such powerful thrusters relate not only to the thrusters themselves, but also to designing the spacecraft to avoid potentially deleterious effects of the thruster plumes. Accommodation of these thrusters requires good prediction of the highest angle portions of the main beam, as well as knowledge of clastically scattered and charge exchange ions, predictions for grid erosion and contamination of surfaces by eroded grid material, and effects of the plasma plume on radio transmissions. Nonlinear interactions of multiple thrusters are also of concern. In this paper we describe two- and three-dimensional calculations for plume structure and effects of conceptual Prometheus 1 ion engines. Many of the techniques used have been validated by application to ground test data for the NSTAR and NEXT ion engines. Predictions for plume structure and possible sputtering and contamination effects will be presented.

The End of Free Space

ERIC Educational Resources Information Center

Carlson, Scott

2012-01-01

The author reports on the reigning economic calculus that helps to drive constant expansion and poor utilization of space on many campuses. The author states that colleges could charge for utilities, which might encourage departments to save energy. Most American colleges do not charge for space--in part because doing so would raise the hackles of…

14 CFR Appendix B to Part 1215 - Factors Affecting Standard Charges

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 5 2011-01-01 2010-01-01 true Factors Affecting Standard Charges B Appendix B to Part 1215 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION TRACKING AND DATA RELAY SATELLITE SYSTEM (TDRSS) Pt. 1215, App. B Appendix B to Part 1215—Factors Affecting Standard...

Dielectric properties and effect of electrical aging on space charge accumulation in polyimide/TiO2 nanocomposite films

NASA Astrophysics Data System (ADS)

Zha, Jun-Wei; Dang, Zhi-Min; Song, Hong-Tao; Yin, Yi; Chen, George

2010-11-01

In situ polymerized polyimide/TiO2 (PI/TiO2) nanocomposite films with good electrical aging resistance are studied. Space charge distribution in the PI/TiO2 nanocomposite films are measured using the pulsed electroacoustic method. Dielectric properties of the films are measured in the frequency range of 102 Hz-106 Hz by an impedance analyzer (Agilent 4294A) at room temperature. These nanocomposite films are also characterized by Fourier transform infrared spectroscopy and scanning electron microscopy (SEM). It is demonstrated that the nano-TiO2 particles strongly affect dielectric breakdown, lifetime and space charge distribution, and increase the voltage endurance of the nanocomposite films significantly. SEM analyses show that the nanocomposite films are destroyed after corona aging. The relation of space charge distribution with the concentration of the nano-TiO2 particles and the aging time is explored. Results show that an increase in dielectric permittivity of the nanocomposite films is observed with increasing filler concentration. However, the accumulation of space charge decreases with increasing nano-TiO2 particles concentration for the same corona aging time, and depends on the dielectric permittivity of the nanocomposite films.

A particle accelerator employing transient space charge potentials

DOEpatents

Post, R.F.

1988-02-25

The invention provides an accelerator for ions and charged particles. The plasma is generated and confined in a magnetic mirror field. The electrons of the plasma are heated to high temperatures. A series of local coils are placed along the axis of the magnetic mirror field. As an ion or particle beam is directed along the axis in sequence the coils are rapidly pulsed creating a space charge to accelerate and focus the beam of ions or charged particles. 3 figs.

Influences of the coordinate dependent noncommutative space on charged and spin currents

NASA Astrophysics Data System (ADS)

Ren, Ya-Jie; Ma, Kai

2018-06-01

We study the charged and spin currents on a coordinate dependent noncommutative space. Starting from the noncommutative extended relativistic equation of motion, the nonrelativistic approximation is obtained by using the Foldy-Wouthuysen transformation, and then the charged and spin currents are derived by using the extended Drude model. We find that the charged current is twisted by modifying the off-diagonal elements of the Hall conductivity, however, the spin current is not affected up to leading order of the noncommutative parameter.

ISS Local Environment Spectrometers (ISLES)

NASA Technical Reports Server (NTRS)

Krause, Linda Habash; Gilchrist, Brian E.

2014-01-01

In order to study the complex interactions between the space environment surrounding the ISS and the ISS surface materials, we propose to use lowcost, high-TRL plasma sensors on the ISS robotic arm to probe the ISS space environment. During many years of ISS operation, we have been able to condut effective (but not perfect) extravehicular activities (both human and robotic) within the perturbed local ISS space environment. Because of the complexity of the interaction between the ISS and the LEO space environment, there remain important questions, such as differential charging at solar panel junctions (the so-called "triple point" between conductor, dielectric, and space plasma), increased chemical contamination due to ISS surface charging and/or thruster activation, water dumps, etc, and "bootstrap" charging of insulating surfaces. Some compelling questions could synergistically draw upon a common sensor suite, which also leverages previous and current MSFC investments. Specific questions address ISS surface charging, plasma contactor plume expansion in a magnetized drifting plasma, and possible localized contamination effects across the ISS.

Experimental validation of calculated atomic charges in ionic liquids

NASA Astrophysics Data System (ADS)

Fogarty, Richard M.; Matthews, Richard P.; Ashworth, Claire R.; Brandt-Talbot, Agnieszka; Palgrave, Robert G.; Bourne, Richard A.; Vander Hoogerstraete, Tom; Hunt, Patricia A.; Lovelock, Kevin R. J.

2018-05-01

A combination of X-ray photoelectron spectroscopy and near edge X-ray absorption fine structure spectroscopy has been used to provide an experimental measure of nitrogen atomic charges in nine ionic liquids (ILs). These experimental results are used to validate charges calculated with three computational methods: charges from electrostatic potentials using a grid-based method (ChelpG), natural bond orbital population analysis, and the atoms in molecules approach. By combining these results with those from a previous study on sulfur, we find that ChelpG charges provide the best description of the charge distribution in ILs. However, we find that ChelpG charges can lead to significant conformational dependence and therefore advise that small differences in ChelpG charges (<0.3 e) should be interpreted with care. We use these validated charges to provide physical insight into nitrogen atomic charges for the ILs probed.

Site energies and charge transfer rates near pentacene grain boundaries from first-principles calculations

NASA Astrophysics Data System (ADS)

Kobayashi, Hajime; Tokita, Yuichi

2015-03-01

Charge transfer rates near pentacene grain boundaries are derived by calculating the site energies and transfer integrals of 37 pentacene molecules using first-principles calculations. The site energies decrease considerably near the grain boundaries, and electron traps of up to 300 meV and hole barriers of up to 400 meV are generated. The charge transfer rates across the grain boundaries are found to be reduced by three to five orders of magnitude with a grain boundary gap of 4 Å because of the reduction in the transfer integrals. The electron traps and hole barriers also reduce the electron and hole transfer rates by factors of up to 10 and 50, respectively. It is essential to take the site energies into consideration to determine charge transport near the grain boundaries. We show that the complex site energy distributions near the grain boundaries can be represented by an equivalent site energy difference, which is a constant for any charge transfer pass. When equivalent site energy differences are obtained for various grain boundary structures by first-principles calculations, the effects of the grain boundaries on the charge transfer rates are introduced exactly into charge transport simulations, such as the kinetic Monte Carlo method.

The Calculation of the Electrostatic Potential of Infinite Charge Distributions

ERIC Educational Resources Information Center

Redzic, Dragan V.

2012-01-01

We discuss some interesting aspects in the calculation of the electrostatic potential of charge distributions extending to infinity. The presentation is suitable for the advanced undergraduate level. (Contains 3 footnotes.)

Meeting the Grand Challenge of Protecting Astronauts Health: Electrostatic Active Space Radiation Shielding for Deep Space Missions

NASA Technical Reports Server (NTRS)

Tripathi, Ram K.

2016-01-01

This report describes the research completed during 2011 for the NASA Innovative Advanced Concepts (NIAC) project. The research is motivated by the desire to safely send humans in deep space missions and to keep radiation exposures within permitted limits. To this end current material shielding, developed for low earth orbit missions, is not a viable option due to payload and cost penalties. The active radiation shielding is the path forward for such missions. To achieve active space radiation shielding innovative large lightweight gossamer space structures are used. The goal is to deflect enough positive ions without attracting negatively charged plasma and to investigate if a charged Gossamer structure can perform charge deflections without significant structural instabilities occurring. In this study different innovative configurations are explored to design an optimum active shielding. In addition, to establish technological feasibility experiments are performed with up to 10kV of membrane charging, and an electron flux source with up to 5keV of energy and 5mA of current. While these charge flux energy levels are much less than those encountered in space, the fundamental coupled interaction of charged Gossamer structures with the ambient charge flux can be experimentally investigated. Of interest are, will the EIMS remain inflated during the charge deflections, and are there visible charge flux interactions. Aluminum coated Mylar membrane prototype structures are created to test their inflation capability using electrostatic charging. To simulate the charge flux, a 5keV electron emitter is utilized. The remaining charge flux at the end of the test chamber is measured with a Faraday cup mounted on a movable boom. A range of experiments with this electron emitter and detector were performed within a 30x60cm vacuum chamber with vacuum environment capability of 10-7 Torr. Experiments are performed with the charge flux aimed at the electrostatically inflated membrane structure (EIMS) in both charged and uncharged configurations. The amount of charge shielding behind and around the EIMS was studied for different combinations of membrane structure voltages and electron energies. Both passive and active shielding were observed, with active shielding capable of deflecting nearly all incoming electrons. The pattern of charge distribution around the structure was studied as well as the stability of the structures in the charge flow. The charge deflection experiments illustrate that the EIMS remain inflated during charge deflection, but will experience small amplitude oscillations. Investigations were performed to determine a potential cause of the vibrations. It is postulated these vibrations are due to the charge flux causing local membrane charge distribution changes. As the membrane structure inflation pressure is changed, the shape responds, and causes the observed sustained vibration. Having identified this phenomenon is important when considering electrostatically inflated membrane structures (EIMS) in a space environment. Additionally, this project included a study of membrane material impacts, specifically the impact of membrane thickness. Extremely thin materials presented new challenges with vacuum preparation techniques and rapid charging. The thinner and lighter membrane materials were successfully inflated using electrostatic forces in a vacuum chamber. However, care must be taken when varying the potentials of such lighter structures as the currents can cause local heating and melting of the very thin membranes. Lastly, a preliminary analysis is performed to study rough order of magnitude power requirements for using EIMS for radiation shielding. The EIMS power requirement becomes increasingly more challenging as the spacecraft voltage is increased. As a result, the emphasis is on the deflection of charges away from the spacecraft rather than totally stopping them. This significantly alleviates the initial power requirements. With modest technological development(s) active shielding is emerging to be a viable option.

Simulation of Cascaded Longitudinal-Space-Charge Amplifier at the Fermilab Accelerator Science & Technology (Fast) Facility

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

Halavanau, A.; Piot, P.

2015-12-01

Cascaded Longitudinal Space Charge Amplifiers (LSCA) have been proposed as a mechanism to generate density modulation over a board spectral range. The scheme has been recently demonstrated in the optical regime and has confirmed the production of broadband optical radiation. In this paper we investigate, via numerical simulations, the performance of a cascaded LSCA beamline at the Fermilab Accelerator Science & Technology (FAST) facility to produce broadband ultraviolet radiation. Our studies are carried out using elegant with included tree-based grid-less space charge algorithm.

Millimeter-Wave Generation Via Plasma Three-Wave Mixing

DTIC Science & Technology

1988-06-01

are coupled to a third space -charge wave with dispersion 2w W k -k k . (16) A plasma-loaded-waveguide mode is excited at the intersection of this...DISPERSION "FAST" W PLASMA WAVE Wc PLASMA WAVE A-lA oppositely directed EPWs with different phase velocities (wp/k., and wO/k. 2) are coupled to a third ... space -charge wave with dispersion 2w I- k k .(16) e 2 A plaama-loaded-waveguide mode is excited at the intersection of this coupled space-charge wave

Space charge inhibition effect of nano-Fe{sub 3}O{sub 4} on improvement of impulse breakdown voltage of transformer oil based on improved Kerr optic measurements

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

Yang, Qing, E-mail: yangqing@cqu.edu.cn; Yu, Fei; Sima, Wenxia

Transformer oil-based nanofluids (NFs) with 0.03 g/L Fe{sub 3}O{sub 4} nanoparticle content exhibit 11.2% higher positive impulse breakdown voltage levels than pure transformer oils. To study the effects of the Fe{sub 3}O{sub 4} nanoparticles on the space charge in transformer oil and to explain why the nano-modified transformer oil exhibits improved impulse breakdown voltage characteristics, the traditional Kerr electro-optic field mapping technique is improved by increasing the length of the parallel-plate electrodes and by using a photodetector array as a high light sensitivity device. The space charge distributions of pure transformer oil and of NFs containing Fe{sub 3}O{sub 4} nanoparticlesmore » can be measured using the improved Kerr electro-optic field mapping technique. Test results indicate a significant reduction in space charge density in the transformer oil-based NFs with the Fe{sub 3}O{sub 4} nanoparticles. The fast electrons are captured by the nanoparticles and are converted into slow-charged particles in the NFs, which then reduce the space charge density and result in a more uniform electric field distribution. Streamer propagation in the NFs is also obstructed, and the breakdown strengths of the NFs under impulse voltage conditions are also improved.« less

k-Space Image Correlation Spectroscopy: A Method for Accurate Transport Measurements Independent of Fluorophore Photophysics

PubMed Central

Kolin, David L.; Ronis, David; Wiseman, Paul W.

2006-01-01

We present the theory and application of reciprocal space image correlation spectroscopy (kICS). This technique measures the number density, diffusion coefficient, and velocity of fluorescently labeled macromolecules in a cell membrane imaged on a confocal, two-photon, or total internal reflection fluorescence microscope. In contrast to r-space correlation techniques, we show kICS can recover accurate dynamics even in the presence of complex fluorophore photobleaching and/or “blinking”. Furthermore, these quantities can be calculated without nonlinear curve fitting, or any knowledge of the beam radius of the exciting laser. The number densities calculated by kICS are less sensitive to spatial inhomogeneity of the fluorophore distribution than densities measured using image correlation spectroscopy. We use simulations as a proof-of-principle to show that number densities and transport coefficients can be extracted using this technique. We present calibration measurements with fluorescent microspheres imaged on a confocal microscope, which recover Stokes-Einstein diffusion coefficients, and flow velocities that agree with single particle tracking measurements. We also show the application of kICS to measurements of the transport dynamics of α5-integrin/enhanced green fluorescent protein constructs in a transfected CHO cell imaged on a total internal reflection fluorescence microscope using charge-coupled device area detection. PMID:16861272

Measurement and tricubic interpolation of the magnetic field for the OLYMPUS experiment

NASA Astrophysics Data System (ADS)

Bernauer, J. C.; Diefenbach, J.; Elbakian, G.; Gavrilov, G.; Goerrissen, N.; Hasell, D. K.; Henderson, B. S.; Holler, Y.; Karyan, G.; Ludwig, J.; Marukyan, H.; Naryshkin, Y.; O'Connor, C.; Russell, R. L.; Schmidt, A.; Schneekloth, U.; Suvorov, K.; Veretennikov, D.

2016-07-01

The OLYMPUS experiment used a 0.3 T toroidal magnetic spectrometer to measure the momenta of outgoing charged particles. In order to accurately determine particle trajectories, knowledge of the magnetic field was needed throughout the spectrometer volume. For that purpose, the magnetic field was measured at over 36,000 positions using a three-dimensional Hall probe actuated by a system of translation tables. We used these field data to fit a numerical magnetic field model, which could be employed to calculate the magnetic field at any point in the spectrometer volume. Calculations with this model were computationally intensive; for analysis applications where speed was crucial, we pre-computed the magnetic field and its derivatives on an evenly spaced grid so that the field could be interpolated between grid points. We developed a spline-based interpolation scheme suitable for SIMD implementations, with a memory layout chosen to minimize space and optimize the cache behavior to quickly calculate field values. This scheme requires only one-eighth of the memory needed to store necessary coefficients compared with a previous scheme (Lekien and Marsden, 2005 [1]). This method was accurate for the vast majority of the spectrometer volume, though special fits and representations were needed to improve the accuracy close to the magnet coils and along the toroidal axis.

The Exploration Portable Electrostatic Detector (xPED)

NASA Technical Reports Server (NTRS)

Jackson, Telana L.; Farrell, William M.

2012-01-01

Astronauts and rovers, while exploring dynamic environments, can experience charge buildup through Tribo-charging (contact electrification). Charge levels can become substantially high. especially in areas where photoelectric and plasma currents are reduced (e.g. lunar polar crater). Tribo-charging in areas that have little to no charge dissipative path can be severe, leaving an astronaut or roving object to remain charged for extended periods of time. Charge buildup on space suits and/or rovers is expected to present significant hazards to missions, such as electrostatic discharge and arcing, dust adhesion to space suits/equipment, and destruction of equipment. The avoidance of hazards associated with charge buildup is critical for future NASA missions to near earth objects, the Moon and Mars. The Exploration Portable Electrostatic Device (xPED) will allow astronauts to determine their charge state, and also characterize the electrical environment from their excursions. xPED would benefit manned, as well as robotic missions.

Effect of electric charge on the adhesion of human blood platelets.

PubMed

Lowkis, B; Szymonowicz, M

1993-01-01

The paper presents the results of research into the effect of the size and depth of the implanted electric charge on the adhesion of human blood platelets. The experiments were carried out on polyethylene terephthalate PET foil of 36 microns thickness. The electret formation process was carried out in an electron-beam device. The electrization conditions were such that electrets with the excess electric charge accumulated at various depths were obtained. The selection of conditions was verified by investigating the space charge distribution with the use of the virtual electrode method. The microscopic observation of non-electrified foils and electrets as well as the quantitative examination of the adhesion of human blood platelets has explicitly confirmed the positive influence of the electret effect on the thrombogenesis of PET foil. This made it possible to define the optimum electrization conditions. The research has additionally indicated that the relationship between the amount of adherent blood platelets and the size of the electric charge is not a simple relation of the kind: the larger negative charge, the more thrombogenic material. The decisive and positive effect of the space charge has been confirmed by analysing the effectiveness of the surface and space charge.