Development of miniaturized, spectroscopically assisted Penning gauges for fractional helium and hydrogen neutral pressure measurements

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

Flesch, K.; Kremeyer, T.; Schmitz, O.

Direct measurements of the helium (He) fractional neutral pressure in the neutral gas around fusion devices is challenging because of the small mass difference between the abundant D-2 molecules and the He ash which will be produced by deuterium-tritium fusion. In order to study He exhaust, an in situ Penning gauge system is being developed at UW-Madison that is optimized for good pressure and high spectroscopic sensitivity. There are three different anode geometries that we have studied regarding their vacuum electrostatic fields, light output, and ion current. The light output of the two new anode configurations are at least onemore » order of magnitude above the currently available designs, hence improving the spectroscopic sensitivity at similar total neutral pressure resolution.« less

Development of miniaturized, spectroscopically assisted Penning gauges for fractional helium and hydrogen neutral pressure measurements

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

Flesch, K., E-mail: kbflesch@wisc.edu; Kremeyer, T.; Schmitz, O.

Direct measurements of the helium (He) fractional neutral pressure in the neutral gas around fusion devices is challenging because of the small mass difference between the abundant D{sub 2} molecules and the He ash which will be produced by deuterium-tritium fusion. To study He exhaust, an in situ Penning gauge system is being developed at UW-Madison that is optimized for good pressure and high spectroscopic sensitivity. Three different anode geometries have been studied regarding their vacuum electrostatic fields, light output, and ion current. The light output of the two new anode configurations are at least one order of magnitude abovemore » the currently available designs, hence improving the spectroscopic sensitivity at similar total neutral pressure resolution.« less

Development of miniaturized, spectroscopically assisted Penning gauges for fractional helium and hydrogen neutral pressure measurements

DOE PAGES

Flesch, K.; Kremeyer, T.; Schmitz, O.; ...

2016-08-18

Direct measurements of the helium (He) fractional neutral pressure in the neutral gas around fusion devices is challenging because of the small mass difference between the abundant D-2 molecules and the He ash which will be produced by deuterium-tritium fusion. In order to study He exhaust, an in situ Penning gauge system is being developed at UW-Madison that is optimized for good pressure and high spectroscopic sensitivity. There are three different anode geometries that we have studied regarding their vacuum electrostatic fields, light output, and ion current. The light output of the two new anode configurations are at least onemore » order of magnitude above the currently available designs, hence improving the spectroscopic sensitivity at similar total neutral pressure resolution.« less

Neutral beamline with improved ion energy recovery

DOEpatents

Kim, Jinchoon

1984-01-01

A neutral beamline employing direct energy recovery of unneutralized residual ions is provided which enhances the energy recovery of the full energy ion component of the beam exiting the neutralizer cell, and thus improves the overall neutral beamline efficiency. The unneutralized full energy ions exiting the neutralizer are deflected from the beam path and the electrons in the cell are blocked by a magnetic field applied transverse to the beam direction in the neutral izer exit region. The ions which are generated at essentially ground potential and accelerated through the neutralizer cell by a negative acceleration voltage are collected at ground potential. A neutralizer cell exit end region is provided which allows the magnetic and electric fields acting on the exiting ions to be loosely coupled. As a result, the fractional energy ions exiting the cell are reflected onto and collected at an interior wall of the neutralizer formed by the modified end geometry, and thus do not detract from the energy recovery efficiency of full energy ions exiting the cell. Electrons within the neutralizer are prevented from exiting the neutralizer end opening by the action of crossed fields drift (ExB) and are terminated to a collector collar around the downstream opening of the neutralizer. The correct combination of the extended neutralizer end structure and the magnet region is designed so as to maximize the exit of full energy ions and to contain the fractional energy ions.

High-resolution photoelectron spectroscopy of TiO3H2-: Probing the TiO2- + H2O dissociative adduct

NASA Astrophysics Data System (ADS)

DeVine, Jessalyn A.; Abou Taka, Ali; Babin, Mark C.; Weichman, Marissa L.; Hratchian, Hrant P.; Neumark, Daniel M.

2018-06-01

Slow electron velocity-map imaging spectroscopy of cryogenically cooled TiO3H2- anions is used to probe the simplest titania/water reaction, TiO20/- + H2O. The resultant spectra show vibrationally resolved structure assigned to detachment from the cis-dihydroxide TiO(OH)2- geometry based on density functional theory calculations, demonstrating that for the reaction of the anionic TiO2- monomer with a single water molecule, the dissociative adduct (where the water is split) is energetically preferred over a molecularly adsorbed geometry. This work represents a significant improvement in resolution over previous measurements, yielding an electron affinity of 1.2529(4) eV as well as several vibrational frequencies for neutral TiO(OH)2. The energy resolution of the current results combined with photoelectron angular distributions reveals Herzberg-Teller coupling-induced transitions to Franck-Condon forbidden vibrational levels of the neutral ground state. A comparison to the previously measured spectrum of bare TiO2- indicates that reaction with water stabilizes neutral TiO2 more than the anion, providing insight into the fundamental chemical interactions between titania and water.

Characterization of xenon ion and neutral interactions in a well-characterized experiment

NASA Astrophysics Data System (ADS)

Patino, Marlene I.; Wirz, Richard E.

2018-06-01

Interactions between fast ions and slow neutral atoms are commonly dominated by charge-exchange and momentum-exchange collisions, which are important to understanding and simulating the performance and behavior of many plasma devices. To investigate these interactions, this work developed a simple, well-characterized experiment that accurately measures the behavior of high energy xenon ions incident on a background of xenon neutral atoms. By using well-defined operating conditions and a simple geometry, these results serve as canonical data for the development and validation of plasma models and models of neutral beam sources that need to ensure accurate treatment of angular scattering distributions of charge-exchange and momentum-exchange ions and neutrals. The energies used in this study are relevant for electric propulsion devices ˜1.5 keV and can be used to improve models of ion-neutral interactions in the plume. By comparing these results to both analytical and computational models of ion-neutral interactions, we discovered the importance of (1) accurately treating the differential cross-sections for momentum-exchange and charge-exchange collisions over a large range of neutral background pressures and (2) properly considering commonly overlooked interactions, such as ion-induced electron emission from nearby surfaces and neutral-neutral ionization collisions.

Two-fluid (plasma-neutral) Extended-MHD simulations of spheromak configurations in the HIT-SI experiment with PSI-Tet

NASA Astrophysics Data System (ADS)

Sutherland, D. A.; Hansen, C. J.; Jarboe, T. R.

2017-10-01

A self-consistent, two-fluid (plasma-neutral) dynamic neutral model has been implemented into the 3-D, Extended-MHD code PSI-Tet. A monatomic, hydrogenic neutral fluid reacts with a plasma fluid through elastic scattering collisions and three inelastic collision reactions: electron-impact ionization, radiative recombination, and resonant charge-exchange. Density, momentum, and energy are evolved for both the plasma and neutral species. The implemented plasma-neutral model in PSI-Tet is being used to simulate decaying spheromak configurations in the HIT-SI experimental geometry, which is being compare to two-photon absorption laser induced fluorescence measurements (TALIF) made on the HIT-SI3 experiment. TALIF is used to measure the absolute density and temperature of monatomic deuterium atoms. Neutral densities on the order of 1015 m-3 and neutral temperatures between 0.6-1.7 eV were measured towards the end of decay of spheromak configurations with initial toroidal currents between 10-12 kA. Validation results between TALIF measurements and PSI-Tet simulations with the implemented dynamic neutral model will be presented. Additionally, preliminary dynamic neutral simulations of the HIT-SI/HIT-SI3 spheromak plasmas sustained with inductive helicity injection will be presented. Lastly, potential benefits of an expansion of the two-fluid model into a multi-fluid model that includes multiple neutral species and tracking of charge states will be discussed.

Static air-gap eccentricity fault diagnosis using rotor slot harmonics in line neutral voltage of three-phase squirrel cage induction motor

NASA Astrophysics Data System (ADS)

Oumaamar, Mohamed El Kamel; Maouche, Yassine; Boucherma, Mohamed; Khezzar, Abdelmalek

2017-02-01

The mixed eccentricity fault detection in a squirrel cage induction motor has been thoroughly investigated. However, a few papers have been related to pure static eccentricity fault and the authors focused on the RSH harmonics presented in stator current. The main objective of this paper is to present an alternative method based on the analysis of line neutral voltage taking place between the supply and the stator neutrals in order to detect air-gap static eccentricity, and to highlight the classification of all RSH harmonics in line neutral voltage. The model of squirrel cage induction machine relies on the rotor geometry and winding layout. Such developed model is used to analyze the impact of the pure static air-gap eccentricity by predicting the related frequencies in the line neutral voltage spectrum. The results show that the line neutral voltage spectrum are more sensitive to the air-gap static eccentricity fault compared to stator current one. The theoretical analysis and simulated results are confirmed by experiments.

Framework to model neutral particle flux in convex high aspect ratio structures using one-dimensional radiosity

NASA Astrophysics Data System (ADS)

Manstetten, Paul; Filipovic, Lado; Hössinger, Andreas; Weinbub, Josef; Selberherr, Siegfried

2017-02-01

We present a computationally efficient framework to compute the neutral flux in high aspect ratio structures during three-dimensional plasma etching simulations. The framework is based on a one-dimensional radiosity approach and is applicable to simulations of convex rotationally symmetric holes and convex symmetric trenches with a constant cross-section. The framework is intended to replace the full three-dimensional simulation step required to calculate the neutral flux during plasma etching simulations. Especially for high aspect ratio structures, the computational effort, required to perform the full three-dimensional simulation of the neutral flux at the desired spatial resolution, conflicts with practical simulation time constraints. Our results are in agreement with those obtained by three-dimensional Monte Carlo based ray tracing simulations for various aspect ratios and convex geometries. With this framework we present a comprehensive analysis of the influence of the geometrical properties of high aspect ratio structures as well as of the particle sticking probability on the neutral particle flux.

Integral Transport Analysis Results for Ions Flowing Through Neutral Gas

NASA Astrophysics Data System (ADS)

Emmert, Gilbert; Santarius, John

2017-10-01

Results of a computational model for the flow of energetic ions and neutrals through a background neutral gas will be presented. The method models reactions as creating a new source of ions or neutrals if the energy or charge state of the resulting particle is changed. For a given source boundary condition, the creation and annihilation of the various species is formulated as a 1-D Volterra integral equation that can quickly be solved numerically by finite differences. The present work focuses on multiple-pass, 1-D ion flow through neutral gas and a nearly transparent, concentric anode and cathode pair in spherical, cylindrical, or linear geometry. This has been implemented as a computer code for atomic (3He, 3He +, 3He + +) and molecular (D, D2, D-, D +, D2 +, D3 +) ion and neutral species, and applied to modeling inertial-electrostatic connement (IEC) devices. The code yields detailed energy spectra of the various ions and energetic neutral species. Calculations for several University of Wisconsin IEC and ion implantation devices will be presented. Research supported by US Dept. of Homeland Security Grant 2015-DN-077-ARI095, Dept. of Energy Grant DE-FG02-04ER54745, and the Grainger Foundation.

Our Expedition in Linear Neutral Platinum-Acetylide Complexes: The Preparation of Micro/nanostructure Materials, Complicated Topologies, and Dye-Sensitized Solar Cells.

PubMed

Xu, Lin; Yang, Hai-Bo

2016-06-01

During the past few decades, the construction of various kinds of platinum-acetylide complexes has attracted considerable attention, because of their wide applications in photovoltaic cells, non-linear optics, and bio-imaging materials. Among these platinum-acetylide complexes, the linear neutral platinum-acetylide complexes, due to their attractive properties, such as well-defined linear geometry, synthetic accessibility, and intriguing photoproperties, have emerged as a rising star in this field. In this personal account, we will discuss how we entered the field of linear neutral platinum-acetylide chemistry and what we found in this field. The preparation of various types of linear neutral platinum-acetylide complexes and their applications in the areas of micro/nanostructure materials, complicated topologies, and dye-sensitized solar cells will be summarized in this account. © 2016 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Band engineering in transition metal dichalcogenides: Stacked versus lateral heterostructures

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

Guo, Yuzheng; Robertson, John

2016-06-06

We calculate a large difference in the band alignments for transition metal dichalcogenide (TMD) heterojunctions when arranged in the stacked layer or lateral (in-plane) geometries, using direct supercell calculations. The stacked case follows the unpinned limit of the electron affinity rule, whereas the lateral geometry follows the strongly pinned limit of alignment of charge neutrality levels. TMDs therefore provide one of the few clear tests of band alignment models, whereas three-dimensional semiconductors give less stringent tests because of accidental chemical trends in their properties.

Cylindrical and spherical Akhmediev breather and freak waves in ultracold neutral plasmas

NASA Astrophysics Data System (ADS)

El-Tantawy, S. A.; El-Awady, E. I.

2018-01-01

The properties of cylindrical and spherical ion-acoustic breathers Akhmediev breather and freak waves in strongly coupled ultracold neutral plasmas (UNPs), whose constituents are inertial strongly coupled ions and weakly coupled Maxwellian electrons, are investigated numerically. Using the derivative expansion method, the basic set of fluid equations is reduced to a nonplanar (cylindrical and spherical)/modified nonlinear Schrödinger equation (mNLSE). The analytical solutions of the mNLSE were not possible until now, so their numerical solutions are obtained using the finite difference scheme with the help of the Dirichlet boundary conditions. Moreover, the criteria for the existence and propagation of breathers are discussed in detail. The geometrical effects due to the cylindrical and spherical geometries on the breather profile are studied numerically. It is found that the propagation of the ion-acoustic breathers in one-dimensional planar and nonplanar geometries is very different. Finally, our results may help to manipulate matter breathers experimentally in UNPs.

Inorganic bromine in organic molecular crystals: Database survey and four case studies

NASA Astrophysics Data System (ADS)

Nemec, Vinko; Lisac, Katarina; Stilinović, Vladimir; Cinčić, Dominik

2017-01-01

We present a Cambridge Structural Database and experimental study of multicomponent molecular crystals containing bromine. The CSD study covers supramolecular behaviour of bromide and tribromide anions as well as halogen bonded dibromine molecules in crystal structures of organic salts and cocrystals, and a study of the geometries and complexities in polybromide anion systems. In addition, we present four case studies of organic structures with bromide, tribromide and polybromide anions as well as the neutral dibromine molecule. These include the first observed crystal with diprotonated phenazine, a double salt of phenazinium bromide and tribromide, a cocrystal of 4-methoxypyridine with the neutral dibromine molecule as a halogen bond donor, as well as bis(4-methoxypyridine)bromonium polybromide. Structural features of the four case studies are in the most part consistent with the statistically prevalent behaviour indicated by the CSD study for given bromine species, although they do exhibit some unorthodox structural features and in that indicate possible supramolecular causes for aberrations from the statistically most abundant (and presumably most favourable) geometries.

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

Law, P.R.

In Matsushita (J. Math. Phys. {bold 22}, 979--982 (1981), {ital ibid}. {bold 24}, 36--40 (1983)), for curvature endomorphisms for the pseudo-Euclidean space {ital R}{sup 2,2}, an analog of the Petrov classification as a basis for applications to neutral Einstein metrics on compact, orientable, four-dimensional manifolds is provided. This paper points out flaws in Matsushita's classification and, moreover, that an error in Chern's ( Pseudo-Riemannian geometry and the Gauss--Bonnet formula,'' Acad. Brasileira Ciencias {bold 35}, 17--26 (1963) and {ital Shiing}-{ital Shen} {ital Chern}: {ital Selected} {ital Papers} (Springer-Verlag, New York, 1978)) Gauss--Bonnet formula for pseudo-Riemannian geometry was incorporated in Matsushita's subsequentmore » analysis. A self-contained account of the subject of the title is presented to correct these errors, including a discussion of the validity of an appropriate analog of the Thorpe--Hitchin inequality of the Riemannian case. When the inequality obtains in the neutral case, the Euler characteristic is nonpositive, in contradistinction to Matsushita's deductions.« less

CAPRI (Computational Analysis PRogramming Interface): A Solid Modeling Based Infra-Structure for Engineering Analysis and Design Simulations

NASA Technical Reports Server (NTRS)

Haimes, Robert; Follen, Gregory J.

1998-01-01

CAPRI is a CAD-vendor neutral application programming interface designed for the construction of analysis and design systems. By allowing access to the geometry from within all modules (grid generators, solvers and post-processors) such tasks as meshing on the actual surfaces, node enrichment by solvers and defining which mesh faces are boundaries (for the solver and visualization system) become simpler. The overall reliance on file 'standards' is minimized. This 'Geometry Centric' approach makes multi-physics (multi-disciplinary) analysis codes much easier to build. By using the shared (coupled) surface as the foundation, CAPRI provides a single call to interpolate grid-node based data from the surface discretization in one volume to another. Finally, design systems are possible where the results can be brought back into the CAD system (and therefore manufactured) because all geometry construction and modification are performed using the CAD system's geometry kernel.

ON THE GEOMETRY OF THE IBEX RIBBON

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

Sylla, Adama; Fichtner, Horst

2015-10-01

The Energetic Neutral Atom (ENA) full-sky maps obtained with the Interstellar Boundary Explorer (IBEX) show an unexpected bright narrow band of increased intensity. This so-called ENA ribbon results from charge exchange of interstellar neutral atoms with protons in the outer heliosphere or beyond. Among other hypotheses it has been argued that this ribbon may be related to a neutral density enhancement, or H-wave, in the local interstellar medium. Here we quantitatively demonstrate, on the basis of an analytical model of the principal large-scale heliospheric structure, that this scenario for the ribbon formation leads to results that are fully consistent withmore » the observed location of the ribbon in the full-sky maps at all energies detected with high-energy sensor IBEX-Hi.« less

Electronic structure investigation of neutral titanium oxide molecules TixOy

NASA Astrophysics Data System (ADS)

Jeong, K. S.; Chang, Ch; Sedlmayr, E.; Sülzle, D.

2000-09-01

Electronic and structural properties of energetically low-lying isomers of isolated TixOy (x = 1-6, y = 1-12) molecular systems have been investigated by density functional theoretical methods. A variety of stationary points are thoroughly characterized. We report total cluster energies, equilibrium geometries and harmonic vibrational wavenumbers.

Development of SSUBPIC code for modeling the neutral gas depletion effect in helicon discharges

NASA Astrophysics Data System (ADS)

Kollasch, Jeffrey; Sovenic, Carl; Schmitz, Oliver

2017-10-01

The SSUBPIC (steady-state unstructured-boundary particle-in-cell) code is being developed to model helicon plasma devices. The envisioned modeling framework incorporates (1) a kinetic neutral particle model, (2) a kinetic ion model, (3) a fluid electron model, and (4) an RF power deposition model. The models are loosely coupled and iterated until convergence to steady-state. Of the four required solvers, the kinetic ion and neutral particle simulation can now be done within the SSUBPIC code. Recent SSUBPIC modifications include implementation and testing of a Coulomb collision model (Lemons et al., JCP, 228(5), pp. 1391-1403) allowing efficient coupling of kineticly-treated ions to fluid electrons, and implementation of a neutral particle tracking mode with charge-exchange and electron impact ionization physics. These new simulation capabilities are demonstrated working independently and coupled to ``dummy'' profiles for RF power deposition to converge on steady-state plasma and neutral profiles. The geometry and conditions considered are similar to those of the MARIA experiment at UW-Madison. Initial results qualitatively show the expected neutral gas depletion effect in which neutrals in the plasma core are not replenished at a sufficient rate to sustain a higher plasma density. This work is funded by the NSF CAREER award PHY-1455210 and NSF Grant PHY-1206421.

Absolute Doppler shift calibration of laser induced fluorescence signals using optogalvanic measurements in a hollow cathode lamp

NASA Technical Reports Server (NTRS)

Ruyten, Wilhelmus M.; Keefer, Dennis

1992-01-01

The paper investigates the use of optogalvanic (OG) measurements on the neutral 3P1 and 3P2 levels of argon in a hollow cathode lamp for the purpose of calibrating Doppler shifts of laser-induced fluorescence signals from an arcjet plume. It is shown that, even with non-Doppler-free OG detection, accuracy to better than 10 MHz is possible but that, depending on the experiment geometry, corrections of 10-35 MHz may be necessary to offset small axial drift velocities of neutral atoms in the hollow cathode lamp.

Characterizations of SiN and AlN microfabricated waveguides for evanescent-field atom-trap applications

NASA Astrophysics Data System (ADS)

Lee, Jongmin; Eichenfield, Matt; Douglas, Erica; Mudrick, John; Biedermann, Grant; Jau, Yuan-Yu

2017-04-01

Trapping neutral atoms in the evanescent fields generated by microfabricated nano-waveguides will provide a new platform for neutral atom quantum controls via strong atom-photon interactions. At Sandia National Labs, we are aiming at developing the related technology that can enable the efficient optical coupling to the waveguide at multiple wavelengths, fabrication nano-waveguides to handle required optical power, more robust waveguide structure, and the new fabrication geometry to facilitate the cold-atom experiments. We will report our latest results on the related subjects. Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

Calculation of low-Z impurity pellet induced fluxes of charge exchange neutral particles escaping from magnetically confined toroidal plasmas.

PubMed

Goncharov, P R; Ozaki, T; Sudo, S; Tamura, N; Tolstikhina, I Yu; Sergeev, V Yu

2008-10-01

Measurements of energy- and time-resolved neutral hydrogen and helium fluxes from an impurity pellet ablation cloud, referred to as pellet charge exchange or PCX experiments, can be used to study local fast ion energy distributions in fusion plasmas. The estimation of the local distribution function f(i)(E) of fast ions entering the cloud requires knowledge of both the fraction F(0)(E) of incident ions exiting the cloud as neutral atoms and the attenuation factor A(E,rho) describing the loss of fast atoms in the plasma. Determination of A(E,rho), in turn, requires the total stopping cross section sigma(loss) of neutral atoms in the plasma and the Jacobian reflecting the measurement geometry and the magnetic surface shape. The obtained functions F(0)(E) and A(E,rho) enter multiplicatively into the probability density for escaping neutral particle kinetic energy. A general calculation scheme has been developed and realized as a FORTRAN code, which is to be applied for the calculation of f(i)(E) from PCX experimental results obtained with low-Z impurity pellets.

Stationary black holes and attractor mechanism

NASA Astrophysics Data System (ADS)

Astefanesei, Dumitru; Yavartanoo, Hossein

2008-05-01

We investigate the symmetries of the near horizon geometry of extremal stationary black hole in four-dimensional Einstein gravity coupled to Abelian gauge fields and neutral scalars. Careful consideration of the equations of motion and the boundary conditions at the horizon imply that the near horizon geometry has SO(2,1)×U(1) isometry. This compliments the rotating attractors proposal of hep-th/0606244 that had assumed the presence of this isometry. The extremal solutions are classified into two families differentiated by the presence or absence of an ergo-region. We also comment on the attractor mechanism of both branches.

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

NASA Technical Reports Server (NTRS)

Bingel, Bradford D.

1990-01-01

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

Synthetic NPA diagnostic for energetic particles in JET plasmas

NASA Astrophysics Data System (ADS)

Varje, J.; Sirén, P.; Weisen, H.; Kurki-Suonio, T.; Äkäslompolo, S.; contributors, JET

2017-11-01

Neutral particle analysis (NPA) is one of the few methods for diagnosing fast ions inside a plasma by measuring neutral atom fluxes emitted due to charge exchange reactions. The JET tokamak features an NPA diagnostic which measures neutral atom fluxes and energy spectra simultaneously for hydrogen, deuterium and tritium species. A synthetic NPA diagnostic has been developed and used to interpret these measurements to diagnose energetic particles in JET plasmas with neutral beam injection (NBI) heating. The synthetic NPA diagnostic performs a Monte Carlo calculation of the neutral atom fluxes in a realistic geometry. The 4D fast ion distributions, representing NBI ions, were simulated using the Monte Carlo orbit-following code ASCOT. Neutral atom density profiles were calculated using the FRANTIC neutral code in the JINTRAC modelling suite. Additionally, for rapid analysis, a scan of neutral profiles was precalculated with FRANTIC for a range of typical plasma parameters. These were taken from the JETPEAK database, which includes a comprehensive set of data from the flat-top phases of nearly all discharges in recent JET campaigns. The synthetic diagnostic was applied to various JET plasmas in the recent hydrogen campaign where different hydrogen/deuterium mixtures and NBI configurations were used. The simulated neutral fluxes from the fast ion distributions were found to agree with the measured fluxes, reproducing the slowing-down profiles for different beam isotopes and energies and quantitatively estimating the fraction of hydrogen and deuterium fast ions.

Optics of ion beams for the neutral beam injection system on HL-2A Tokamak.

PubMed

Zou, G Q; Lei, G J; Cao, J Y; Duan, X R

2012-07-01

The ion beam optics for the neutral beam injection system on HL-2A Tokomak is studied by two- dimensional numerical simulation program firstly, where the emitting surface is taken at 100 Debye lengths from the plasma electrode. The mathematical formulation, computation techniques are described. Typical ion orbits, equipotential contours, and emittance diagram are shown. For a fixed geometry electrode, the effect of plasma density, plasma potential and plasma electron temperature on ion beam optics is examined, and the calculation reliability is confirmed by experimental results. In order to improve ion beam optics, the application of a small pre-acceleration voltage (∼100 V) between the plasma electrode and the arc discharge anode is reasonable, and a lower plasma electron temperature is desired. The results allow optimization of the ion beam optics in the neutral beam injection system on HL-2A Tokomak and provide guidelines for designing future neutral beam injection system on HL-2M Tokomak.

Distance geometry protocol to generate conformations of natural products to structurally interpret ion mobility-mass spectrometry collision cross sections.

PubMed

Stow, Sarah M; Goodwin, Cody R; Kliman, Michal; Bachmann, Brian O; McLean, John A; Lybrand, Terry P

2014-12-04

Ion mobility-mass spectrometry (IM-MS) allows the separation of ionized molecules based on their charge-to-surface area (IM) and mass-to-charge ratio (MS), respectively. The IM drift time data that is obtained is used to calculate the ion-neutral collision cross section (CCS) of the ionized molecule with the neutral drift gas, which is directly related to the ion conformation and hence molecular size and shape. Studying the conformational landscape of these ionized molecules computationally provides interpretation to delineate the potential structures that these CCS values could represent, or conversely, structural motifs not consistent with the IM data. A challenge in the IM-MS community is the ability to rapidly compute conformations to interpret natural product data, a class of molecules exhibiting a broad range of biological activity. The diversity of biological activity is, in part, related to the unique structural characteristics often observed for natural products. Contemporary approaches to structurally interpret IM-MS data for peptides and proteins typically utilize molecular dynamics (MD) simulations to sample conformational space. However, MD calculations are computationally expensive, they require a force field that accurately describes the molecule of interest, and there is no simple metric that indicates when sufficient conformational sampling has been achieved. Distance geometry is a computationally inexpensive approach that creates conformations based on sampling different pairwise distances between the atoms within the molecule and therefore does not require a force field. Progressively larger distance bounds can be used in distance geometry calculations, providing in principle a strategy to assess when all plausible conformations have been sampled. Our results suggest that distance geometry is a computationally efficient and potentially superior strategy for conformational analysis of natural products to interpret gas-phase CCS data.

Distance Geometry Protocol to Generate Conformations of Natural Products to Structurally Interpret Ion Mobility-Mass Spectrometry Collision Cross Sections

PubMed Central

2015-01-01

Ion mobility-mass spectrometry (IM-MS) allows the separation of ionized molecules based on their charge-to-surface area (IM) and mass-to-charge ratio (MS), respectively. The IM drift time data that is obtained is used to calculate the ion-neutral collision cross section (CCS) of the ionized molecule with the neutral drift gas, which is directly related to the ion conformation and hence molecular size and shape. Studying the conformational landscape of these ionized molecules computationally provides interpretation to delineate the potential structures that these CCS values could represent, or conversely, structural motifs not consistent with the IM data. A challenge in the IM-MS community is the ability to rapidly compute conformations to interpret natural product data, a class of molecules exhibiting a broad range of biological activity. The diversity of biological activity is, in part, related to the unique structural characteristics often observed for natural products. Contemporary approaches to structurally interpret IM-MS data for peptides and proteins typically utilize molecular dynamics (MD) simulations to sample conformational space. However, MD calculations are computationally expensive, they require a force field that accurately describes the molecule of interest, and there is no simple metric that indicates when sufficient conformational sampling has been achieved. Distance geometry is a computationally inexpensive approach that creates conformations based on sampling different pairwise distances between the atoms within the molecule and therefore does not require a force field. Progressively larger distance bounds can be used in distance geometry calculations, providing in principle a strategy to assess when all plausible conformations have been sampled. Our results suggest that distance geometry is a computationally efficient and potentially superior strategy for conformational analysis of natural products to interpret gas-phase CCS data. PMID:25360896

ASYMMETRIC MAGNETIC RECONNECTION IN WEAKLY IONIZED CHROMOSPHERIC PLASMAS

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

Murphy, Nicholas A.; Lukin, Vyacheslav S., E-mail: namurphy@cfa.harvard.edu

2015-06-01

Realistic models of magnetic reconnection in the solar chromosphere must take into account that the plasma is partially ionized and that plasma conditions within any two magnetic flux bundles undergoing reconnection may not be the same. Asymmetric reconnection in the chromosphere may occur when newly emerged flux interacts with pre-existing, overlying flux. We present 2.5D simulations of asymmetric reconnection in weakly ionized, reacting plasmas where the magnetic field strengths, ion and neutral densities, and temperatures are different in each upstream region. The plasma and neutral components are evolved separately to allow non-equilibrium ionization. As in previous simulations of chromospheric reconnection,more » the current sheet thins to the scale of the neutral–ion mean free path and the ion and neutral outflows are strongly coupled. However, the ion and neutral inflows are asymmetrically decoupled. In cases with magnetic asymmetry, a net flow of neutrals through the current sheet from the weak-field (high-density) upstream region into the strong-field upstream region results from a neutral pressure gradient. Consequently, neutrals dragged along with the outflow are more likely to originate from the weak-field region. The Hall effect leads to the development of a characteristic quadrupole magnetic field modified by asymmetry, but the X-point geometry expected during Hall reconnection does not occur. All simulations show the development of plasmoids after an initial laminar phase.« less

Experiments on the Propagation of Plasma Filaments

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

Katz, Noam; Egedal, Jan; Fox, Will

2008-07-04

We investigate experimentally the motion and structure of isolated plasma filaments propagating through neutral gas. Plasma filaments, or 'blobs,' arise from turbulent fluctuations in a range of plasmas. Our experimental geometry is toroidally symmetric, and the blobs expand to a larger major radius under the influence of a vertical electric field. The electric field, which is caused by {nabla}B and curvature drifts in a 1/R magnetic field, is limited by collisional damping on the neutral gas. The blob's electrostatic potential structure and the resulting ExB flow field give rise to a vortex pair and a mushroom shape, which are consistentmore » with nonlinear plasma simulations. We observe experimentally this characteristic mushroom shape for the first time. We also find that the blob propagation velocity is inversely proportional to the neutral density and decreases with time as the blob cools.« less

Five-centimeter diameter ion thruster development

NASA Technical Reports Server (NTRS)

Weigand, A. J.

1972-01-01

All system components were tested for endurance and steady state and cyclic operation. The following results were obtained: acceleration system (electrostatic type), 3100 hours continuous running; acceleration system (translation type), 2026 hours continuous running; cathode-isolator-vaporizer assembly, 5000 hours continuous operation and 190 restart cycles with 1750 hours operation; mercury expulsion system, 5000 hours continuous running; and neutralizer, 5100 hours continuous operation. The results of component optimization studies such as neutralizer position, neutralizer keeper hole, and screen grid geometry are included. Extensive mapping of the magnet field within and immediately outside the thruster are shown. A technique of electroplating the molybdenum accelerator grid with copper to study erosion patterns is described. Results of tests being conducted to more fully understand the operation of the hollow cathode are also given. This type of 5-cm thruster will be space tested on the Communication Technology Satellite in 1975.

On coupling fluid plasma and kinetic neutral physics models

DOE PAGES

Joseph, I.; Rensink, M. E.; Stotler, D. P.; ...

2017-03-01

The coupled fluid plasma and kinetic neutral physics equations are analyzed through theory and simulation of benchmark cases. It is shown that coupling methods that do not treat the coupling rates implicitly are restricted to short time steps for stability. Fast charge exchange, ionization and recombination coupling rates exist, even after constraining the solution by requiring that the neutrals are at equilibrium. For explicit coupling, the present implementation of Monte Carlo correlated sampling techniques does not allow for complete convergence in slab geometry. For the benchmark case, residuals decay with particle number and increase with grid size, indicating that theymore » scale in a manner that is similar to the theoretical prediction for nonlinear bias error. Progress is reported on implementation of a fully implicit Jacobian-free Newton–Krylov coupling scheme. The present block Jacobi preconditioning method is still sensitive to time step and methods that better precondition the coupled system are under investigation.« less

Protonated serotonin: Geometry, electronic structures and photophysical properties

NASA Astrophysics Data System (ADS)

Omidyan, Reza; Amanollahi, Zohreh; Azimi, Gholamhassan

2017-07-01

The geometry and electronic structures of protonated serotonin have been investigated by the aim of MP2 and CC2 methods. The relative stabilities, transition energies and geometry of sixteen different protonated isomers of serotonin have been presented. It has been predicted that protonation does not exhibit essential alteration on the S1 ← S0 electronic transition energy of serotonin. Instead, more complicated photophysical nature in respect to its neutral analogue is suggested for protonated system owing to radiative and non-radiative deactivation pathways. In addition to hydrogen detachment (HD), hydrogen/proton transfer (H/PT) processes from ammonium to indole ring along the NH+⋯ π hydrogen bond have been predicted as the most important photophysical consequences of SERH+ at S1 excited state. The PT processes is suggested to be responsible for fluorescence of SERH+ while the HD driving coordinate is proposed for elucidation of its nonradiative deactivation mechanism.

Sensorless speed detection of squirrel-cage induction machines using stator neutral point voltage harmonics

NASA Astrophysics Data System (ADS)

Petrovic, Goran; Kilic, Tomislav; Terzic, Bozo

2009-04-01

In this paper a sensorless speed detection method of induction squirrel-cage machines is presented. This method is based on frequency determination of the stator neutral point voltage primary slot harmonic, which is dependent on rotor speed. In order to prove method in steady state and dynamic conditions the simulation and experimental study was carried out. For theoretical investigation the mathematical model of squirrel cage induction machines, which takes into consideration actual geometry and windings layout, is used. Speed-related harmonics that arise from rotor slotting are analyzed using digital signal processing and DFT algorithm with Hanning window. The performance of the method is demonstrated over a wide range of load conditions.

Active spectroscopic measurements of the bulk deuterium properties in the DIII-D tokamak (invited).

PubMed

Grierson, B A; Burrell, K H; Chrystal, C; Groebner, R J; Kaplan, D H; Heidbrink, W W; Muñoz Burgos, J M; Pablant, N A; Solomon, W M; Van Zeeland, M A

2012-10-01

The neutral-beam induced D(α) emission spectrum contains a wealth of information such as deuterium ion temperature, toroidal rotation, density, beam emission intensity, beam neutral density, and local magnetic field strength magnitude |B| from the Stark-split beam emission spectrum, and fast-ion D(α) emission (FIDA) proportional to the beam-injected fast ion density. A comprehensive spectral fitting routine which accounts for all photoemission processes is employed for the spectral analysis. Interpretation of the measurements to determine physically relevant plasma parameters is assisted by the use of an optimized viewing geometry and forward modeling of the emission spectra using a Monte-Carlo 3D simulation code.

A theoretical study of the photoinduced desorption of I — from a CF3I dimer

NASA Astrophysics Data System (ADS)

Tossell, J. A.

1997-04-01

Ab initio SCF-MO calculations using effective core-potential basis sets are employed to evaluate ionization potentials and electron affinities for CF3I and the geometries and energies of the singlet and triplet states of the CF3I dimer. The calculated geometry of the single state of the dimer is in qualitative agreement with the experimental geometry for condensed phase CF3I. The calculated energy for vertical excitation from the singlet to the triplet state is 4.1 eV at the Hartree-Fock level and 4.5 eV after incorporation of correlation at the Moller-Plesset 2nd-order level, consistent with excitation by 193 nm (6.4 eV) light. The equilibrium geometry of the triplet consists essentially of a CF3I+, CF3I- ion pair, in which the Csbnd I bond distance in the anionic component has increased to 5.5Å, compared with 2.1Åin the neutral molecule. The calculated binding energy of the triplet ion pair is about 4 eV.

Development of a Dynamically Configurable, Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation: Second Year Progress Report

NASA Technical Reports Server (NTRS)

Afjeh, Abdollah A.; Reed, John A.

2003-01-01

Mesh generation has long been recognized as a bottleneck in the CFD process. While much research on automating the volume mesh generation process have been relatively successful,these methods rely on appropriate initial surface triangulation to work properly. Surface discretization has been one of the least automated steps in computational simulation due to its dependence on implicitly defined CAD surfaces and curves. Differences in CAD peometry engines manifest themselves in discrepancies in their interpretation of the same entities. This lack of "good" geometry causes significant problems for mesh generators, requiring users to "repair" the CAD geometry before mesh generation. The problem is exacerbated when CAD geometry is translated to other forms (e.g., IGES )which do not include important topological and construction information in addition to entity geometry. One technique to avoid these problems is to access the CAD geometry directly from the mesh generating software, rather than through files. By accessing the geometry model (not a discretized version) in its native environment, t h s a proach avoids translation to a format which can deplete the model of topological information. Our approach to enable models developed in the Denali software environment to directly access CAD geometry and functions is through an Application Programming Interface (API) known as CAPRI. CAPRI provides a layer of indirection through which CAD-specific data may be accessed by an application program using CAD-system neutral C and FORTRAN language function calls. CAPRI supports a general set of CAD operations such as truth testing, geometry construction and entity queries.

Influence of Pre-Existing Structure on Sill Geometry in the San Rafael Volcanic Field, Central Utah

NASA Astrophysics Data System (ADS)

Ferwerda, B.; Wetmore, P. H.; Connor, C.; Kruse, S. E.; Kiyosugi, K.; Kiflu, H. G.

2011-12-01

Sills have been hypothesized to be formed at rigidity contrasts between layers or at the level of neutral buoyancy of the intruding magma body. Recent field observations of sills in the San Rafael Volcanic Field (SRVF) in central Utah conflict with both of these hypotheses, suggesting that something else may control the distribution of sills in the crust. This study examines the role pre-existing structure plays in determining the distribution and geometry of sills in the SRVF. Primarily, sills will be thickest in the hinge zone of synclines and thinnest towards the limbs. The SRVF consists of a series of dikes, conduits and sills intruded into the J-Kr strata of the western Colorado Plateau. The structure of the SRVF consists of a series of broad wavelength folds truncated by a major thrust fault as determined by a gravity profile across structure. There are several sill complexes in the area whose geometry and relationships with the host rock are unaccounted for by these hypotheses. At large scale, sills follow structural trends in the host rock. Sills are either oriented with regional dips, or follow the trends of folds in the area. One sill, in particular, intruded into a syncline and thins towards the limb of the fold. However, sills behave differently at smaller spatial scales. The smaller scale behavior is incongruent with sills forming at rigidity contrasts or at the level of neutral buoyancy. First, sills form tiered structures intruding at multiple stratigraphic levels within the field area, and in limited geographic extent. Geophysical surveys confirm tiered sill structures in the subsurface. Individual sills also change stratigraphic levels, sometimes, very abruptly, moving vertically up to 30 meters in short horizontal distances. Sills also form networks in anastomosing structures that cut across stratigraphy at varying angles. These observations suggest that neither the level of neutral buoyancy nor the rigidity contrasts between layers play a role in determining the distribution of sills in the crust. Broadly, sills follow pre-existing structure, but at smaller scales, sills behave drastically different, with little regard to bedding planes.

Filamentation instability of a fast electron beam in a dielectric target.

PubMed

Debayle, A; Tikhonchuk, V T

2008-12-01

High-intensity laser-matter interaction is an efficient method for high-current relativistic electron beam production. At current densities exceeding a several kA microm{-2} , the beam propagation is maintained by an almost complete current neutralization by the target electrons. In such a geometry of two oppositely directed flows, beam instabilities can develop, depending on the target and the beam parameters. The present paper proposes an analytical description of the filamentation instability of an electron beam propagating through an insulator target. It is shown that the collisionless and resistive instabilities enter into competition with the ionization instability. This latter process is dominant in insulator targets where the field ionization by the fast beam provides free electrons for the neutralization current.

Ground and excited states of CaSH through electron propagator calculations

NASA Astrophysics Data System (ADS)

Ortiz, J. V.

1990-05-01

Electron propagator calculations of electron affinities of CaSH + produce ground and excited state energies at the optimized, C s minimum of the neutral ground state and at a C ∞v geometry. Feynman-Dyson amplitudes (FDAs) describe the distribution of the least bound electron in various states. The neutral ground state differs from the cation by the occupation of a one-electron state dominated by Ca s functions. Described by FDAs with Ca-S π pseudosymmetry, corresponding excited states have unpaired electrons in orbitals displaying interference between Ca p and d functions. Above these lies a σ pseudosymmetry FDA with principal contributions from Ca d functions. Two FDAs with σ pseudosymmetry follow. Higher excited states exhibit considerable delocalization onto S.

Confinement of nonneutral plasmas in the Prototype Ring Trap device

NASA Astrophysics Data System (ADS)

Himura, Haruhiko; Yoshida, Zensho; Nakashima, Chihiro; Morikawa, Junji; Kakuno, Hidekazu; Tahara, Shigeru; Shibayama, Norihisa

1999-12-01

Recently, an internal-ring device named Proto-RT (Prototype Ring Trap) was constructed at University of Tokyo, and experiments on the device have been intensively conducted. The main goal of Proto-RT is to explore an innovative method to attain a plasma equilibrium with extremely high-β (β>1) in a toroidal geometry using non-neutral condition. At the first series of the experiments, pure electron plasmas (ne˜1013m-3) have been successfully confined inside a separatrix. No disruption is so far observed. The confinement time of the electron plasmas is of order 0.1 ms for an X point configuration. The non-neutrality of Δne˜1013m-3 is already beyond the critical value which is required to produce an enough self-electric field E in non-neutral plasmas with n0˜1019m-3, causing a strong E×B flow thoroughly over the plasmas where the hydrodynamic pressure of the flow is predicted to balance with the thermal pressure of the plasmas.

Coupled two-dimensional edge plasma and neutral gas modeling of tokamak scrape-off-layers

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

Maingi, Rajesh

1992-08-01

The objective of this study is to devise a detailed description of the tokamak scrape-off-layer (SOL), which includes the best available models of both the plasma and neutral species and the strong coupling between the two in many SOL regimes. A good estimate of both particle flux and heat flux profiles at the limiter/divertor target plates is desired. Peak heat flux is one of the limiting factors in determining the survival probability of plasma-facing-components at high power levels. Plate particle flux affects the neutral flux to the pump, which determines the particle exhaust rate. A technique which couples a two-dimensionalmore » (2-D) plasma and a 2-D neutral transport code has been developed (coupled code technique), but this procedure requires large amounts of computer time. Relevant physics has been added to an existing two-neutral-species model which takes the SOL plasma/neutral coupling into account in a simple manner (molecular physics model), and this model is compared with the coupled code technique mentioned above. The molecular physics model is benchmarked against experimental data from a divertor tokamak (DIII-D), and a similar model (single-species model) is benchmarked against data from a pump-limiter tokamak (Tore Supra). The models are then used to examine two key issues: free-streaming-limits (ion energy conduction and momentum flux) and the effects of the non-orthogonal geometry of magnetic flux surfaces and target plates on edge plasma parameter profiles.« less

Ewald method for polytropic potentials in arbitrary dimensionality

NASA Astrophysics Data System (ADS)

Osychenko, O. N.; Astrakharchik, G. E.; Boronat, J.

2012-02-01

The Ewald summation technique is generalized to power-law 1/| r | k potentials in three-, two- and one-dimensional geometries with explicit formulae for all the components of the sums. The cases of short-range, long-range and 'marginal' interactions are treated separately. The jellium model, as a particular case of a charge-neutral system, is discussed and the explicit forms of the Ewald sums for such a system are presented. A generalized form of the Ewald sums for a non-cubic (non-square) simulation cell for three- (two-) dimensional geometry is obtained and its possible field of application is discussed. A procedure for the optimization of the involved parameters in actual simulations is developed and an example of its application is presented.

Theoretical study of geometry relaxation following core excitation: H2O, NH3, and CH4

NASA Astrophysics Data System (ADS)

Takahashi, Osamu; Kunitake, Naoto; Takaki, Saya

2015-10-01

Single core-hole (SCH) and double core-hole excited state molecular dynamics (MD) calculations for neutral and cationic H2O, NH3, and CH4 have been performed to examine geometry relaxation after core excitation. We observed faster X-H (X = C, N, O) bond elongation for the core-ionized state produced from the valence cationic molecule and the double-core-ionized state produced from the ground and valence cationic molecules than for the first resonant SCH state. Using the results of SCH MD simulations of the ground and valence cationic molecules, Auger decay spectra calculations were performed. We found that fast bond scission leads to peak broadening of the spectra.

Large-D gravity and low-D strings.

PubMed

Emparan, Roberto; Grumiller, Daniel; Tanabe, Kentaro

2013-06-21

We show that in the limit of a large number of dimensions a wide class of nonextremal neutral black holes has a universal near-horizon limit. The limiting geometry is the two-dimensional black hole of string theory with a two-dimensional target space. Its conformal symmetry explains the properties of massless scalars found recently in the large-D limit. For black branes with string charges, the near-horizon geometry is that of the three-dimensional black strings of Horne and Horowitz. The analogies between the α' expansion in string theory and the large-D expansion in gravity suggest a possible effective string description of the large-D limit of black holes. We comment on applications to several subjects, in particular to the problem of critical collapse.

Probing the Importance of Charge Flux in Force Field Modeling.

PubMed

Sedghamiz, Elaheh; Nagy, Balazs; Jensen, Frank

2017-08-08

We analyze the conformational dependence of atomic charges and molecular dipole moments for a selection of ∼900 conformations of peptide models of the 20 neutral amino acids. Based on a set of reference density functional theory calculations, we partition the changes into effects due to changes in bond distances, bond angles, and torsional angles and into geometry and charge flux contributions. This allows an assessment of the limitations of fixed charge force fields and indications for how to design improved force fields. The torsional degrees of freedom are the main contribution to conformational changes of atomic charges and molecular dipole moments, but indirect effects due to change in bond distances and angles account for ∼25% of the variation. Charge flux effects dominate for changes in bond distances and are also the main component of the variation in bond angles, while they are ∼25% compared to the geometry variations for torsional degrees of freedom. The geometry and charge flux contributions to some extent produce compensating effects.

Approximations useful for the prediction of electrostatic discharges for simple electrode geometries

NASA Technical Reports Server (NTRS)

Edmonds, L.

1986-01-01

The report provides approximations for estimating the capacitance and the ratio of electric field strength to potential for a certain class of electrode geometries. The geometry consists of an electrode near a grounded plane, with the electrode being a surface of revolution about the perpendicular to the plane. Some examples which show the accuracy of the capacitance estimate and the accuracy of the estimate of electric field over potential can be found in the appendix. When it is possible to estimate the potential of the electrode, knowing the ratio of electric field to potential will help to determine if an electrostatic discharge is likely to occur. Knowing the capacitance will help to determine the strength of the discharge (the energy released by it) if it does occur. A brief discussion of discharge mechanisms is given. The medium between the electrode and the grounded plane may be a neutral gas, a vacuum, or an unchanged homogeneous isotropic dielectric.

The effect of electric field geometry on the performance of electromembrane extraction systems: footprints of a third driving force along with migration and diffusion.

PubMed

Moazami, Hamid Reza; Hosseiny Davarani, Saied Saeed; Mohammadi, Jamil; Nojavan, Saeed; Abrari, Masoud

2015-09-03

The distribution of electric field vectors was first calculated for electromembrane extraction (EME) systems in classical and cylindrical electrode geometries. The results showed that supported liquid membrane (SLM) has a general field amplifying effect due to its lower dielectric constant in comparison with aqueous donor/acceptor solutions. The calculated norms of the electric field vector showed that a DC voltage of 50 V can create huge electric field strengths up to 64 kV m(-1) and 111 kV m(-1) in classical and cylindrical geometries respectively. In both cases, the electric field strength reached its peak value on the inner wall of the SLM. In the case of classical geometry, the field strength was a function of the polar position of the SLM whereas the field strength in cylindrical geometry was angularly uniform. In order to investigate the effect of the electrode geometry on the performance of real EME systems, the analysis was carried out in three different geometries including classical, helical and cylindrical arrangements using naproxen and sodium diclofenac as the model analytes. Despite higher field strength and extended cross sectional area, the helical and cylindrical geometries gave lower recoveries with respect to the classical EME. The observed decline of the signal was proved to be against the relations governing migration and diffusion processes, which means that a third driving force is involved in EME. The third driving force is the interaction between the radially inhomogeneous electric field and the analyte in its neutral form. Copyright © 2015 Elsevier B.V. All rights reserved.

Dynamics of the Rydberg state population of slow highly charged ions impinging a solid surface at arbitrary collision geometry

NASA Astrophysics Data System (ADS)

Nedeljković, N. N.; Majkić, M. D.; Božanić, D. K.; Dojčilović, R. J.

2016-06-01

We consider the population dynamics of the intermediate Rydberg states of highly charged ions (core charge Z\\gg 1, principal quantum number {n}{{A}}\\gg 1) interacting with solid surfaces at arbitrary collision geometry. The recently developed resonant two-state vector model for the grazing incidence (2012 J. Phys. B: At. Mol. Opt. Phys. 45 215202) is extended to the quasi-resonant case and arbitrary angle of incidence. According to the model, the population probabilities depend both on the projectile parallel and perpendicular velocity components, in a complementary way. A cascade neutralization process for {{{Xe}}}Z+ ions, for Z=15{--}45, interacting with a conductive-surface is considered by taking into account the population dynamics. For an arbitrary collision geometry and given range of ionic velocities, a micro-staircase model for the simultaneous calculation of the kinetic energy gain and the charge state of the ion in front of the surface is proposed. The relevance of the obtained results for the explanation of the formation of nanostructures on solid surfaces by slow highly charged ions for normal incidence geometry is briefly discussed.

Finite-Size Effects in Non-neutral Two-Dimensional Coulomb Fluids

NASA Astrophysics Data System (ADS)

Šamaj, Ladislav

2017-07-01

Thermodynamic potential of a neutral two-dimensional (2D) Coulomb fluid, confined to a large domain with a smooth boundary, exhibits at any (inverse) temperature β a logarithmic finite-size correction term whose universal prefactor depends only on the Euler number of the domain and the conformal anomaly number c=-1. A minimal free boson conformal field theory, which is equivalent to the 2D symmetric two-component plasma of elementary ± e charges at coupling constant Γ =β e^2, was studied in the past. It was shown that creating a non-neutrality by spreading out a charge Qe at infinity modifies the anomaly number to c(Q,Γ ) = - 1 + 3Γ Q^2. Here, we study the effect of non-neutrality on the finite-size expansion of the free energy for another Coulomb fluid, namely the 2D one-component plasma (jellium) composed of identical pointlike e-charges in a homogeneous background surface charge density. For the disk geometry of the confining domain we find that the non-neutrality induces the same change of the anomaly number in the finite-size expansion. We derive this result first at the free-fermion coupling Γ ≡ β e^2=2 and then, by using a mapping of the 2D one-component plasma onto an anticommuting field theory formulated on a chain, for an arbitrary even coupling constant.

Effect of impinging plate geometry on the self-excitation of subsonic impinging jets

NASA Astrophysics Data System (ADS)

Vinoth, B. R.; Rathakrishnan, E.

2011-11-01

In the generation of discrete tones by subsonic impinging jets, there exists a difference of opinion as how the feedback is achieved, i.e., the path of the feedback acoustic waves is whether inside the jet or outside the jet? The only available model (Tam and Ahuja model) for the prediction of an average subsonic jet impingement tone frequency assumes that the upstream part of the feedback loop is closed by an upstream propagating neutral wave of the jet. But, there is no information about the plate geometry in the model. The present study aims at understanding the effect of the plate geometry (size and co-axial hole in the plate) on the self-excitation process of subsonic impinging jets and the path of the acoustic feedback to the nozzle exit. The present results show that there is no effect of plate diameter on the frequency of the self-excitation. A new type of tones is generated for plates with co-axial hole (hole diameter is equal to nozzle exit diameter) for Mach numbers 0.9 and 0.95, in addition to the axisymmetric and helical mode tones observed for plates without co-axial hole. The stability results show that the Strouhal number of the least dispersive upstream propagating neutral waves match with the average Strouhal number of the new tones observed in the present experiments. The present study extends the validity of the model of Tam and Ahuja to a plate with co-axial hole (annular plate) and by doing so, we indirectly confirmed that the major acoustic feedback path to the nozzle exit is inside the jet.

Electric force on plasma ions and the momentum of the ion-neutrals flow

NASA Astrophysics Data System (ADS)

Makrinich, G.; Fruchtman, A.; Zoler, D.; Boxman, R. L.

2018-05-01

The electric force on ions in plasma and the momentum flux carried by the mixed ion-neutral flow were measured and found to be equal. The experiment was performed in a direct-current gas discharge of cylindrical geometry with applied radial electric field and axial magnetic field. The unmagnetized plasma ions, neutralized by magnetized electrons, were accelerated radially outward transferring part of the gained momentum to neutrals. Measurements were taken for various argon gas flow rates between 13 and 100 Standard Cubic Centimeter per Minute, for a discharge current of 1.9 A and a magnetic field intensity of 136 G. The plasma density, electron temperature, and plasma potential were measured at various locations along the flow. These measurements were used to determine the local electric force on the ions. The total electric force on the plasma ions was then determined by integrating radially the local electric force. In parallel, the momentum flux of the mixed ion-neutral flow was determined by measuring the force exerted by the flow on a balance force meter (BFM). The maximal plasma density was between 6 × 1010 cm-3 and 5 × 1011 cm-3, the maximal electron temperature was between 8 eV and 25 eV, and the deduced maximal electric field was between 2200 V/m and 5800 V/m. The force exerted by the mixed ion-neutral flow on the BFM agreed with the total electric force on the plasma ions. This agreement showed that it is the electric force on the plasma ions that is the source of the momentum acquired by the mixed ion-neutral flow.

The Beam Forming Numerical Simulation for High Power Neutral Injector

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

Sorokin, A.; Deichuli, P.; Ivanov, A.

2005-01-15

High power neutral beam injector START-4 for plasma heating has been described. The distinctive features of the injector are comparatively large initial beam aperture (200 mm) and multi holes grids with the large numbers of the holes (more than 3000). A significant focusing is realized to a beam diameter 50 mm at a length 1.2 m. The disadvantage of the multi holes optic is low transparency, which decreases the efficiency of plasma source and makes worse vacuum conditions in the source. The possible decisions of these problems are using ion-optical systems (IOS) with enlarged diameter of holes and, also, applicationmore » IOS with the azimuthal-slit holes structure. Numerical simulation and test experiments have been carried out for investigation of the ability such IOS geometries.« less

High resolution main-ion charge exchange spectroscopy in the DIII-D H-mode pedestal.

PubMed

Grierson, B A; Burrell, K H; Chrystal, C; Groebner, R J; Haskey, S R; Kaplan, D H

2016-11-01

A new high spatial resolution main-ion (deuterium) charge-exchange spectroscopy system covering the tokamak boundary region has been installed on the DIII-D tokamak. Sixteen new edge main-ion charge-exchange recombination sightlines have been combined with nineteen impurity sightlines in a tangentially viewing geometry on the DIII-D midplane with an interleaving design that achieves 8 mm inter-channel radial resolution for detailed profiles of main-ion temperature, velocity, charge-exchange emission, and neutral beam emission. At the plasma boundary, we find a strong enhancement of the main-ion toroidal velocity that exceeds the impurity velocity by a factor of two. The unique combination of experimentally measured main-ion and impurity profiles provides a powerful quasi-neutrality constraint for reconstruction of tokamak H-mode pedestals.

Fast-ion D(alpha) measurements and simulations in DIII-D

NASA Astrophysics Data System (ADS)

Luo, Yadong

The fast-ion Dalpha diagnostic measures the Doppler-shifted Dalpha light emitted by neutralized fast ions. For a favorable viewing geometry, the bright interferences from beam neutrals, halo neutrals, and edge neutrals span over a small wavelength range around the Dalpha rest wavelength and are blocked by a vertical bar at the exit focal plane of the spectrometer. Background subtraction and fitting techniques eliminate various contaminants in the spectrum. Fast-ion data are acquired with a time evolution of ˜1 ms, spatial resolution of ˜5 cm, and energy resolution of ˜10 keV. A weighted Monte Carlo simulation code models the fast-ion Dalpha spectra based on the fast-ion distribution function from other sources. In quiet plasmas, the spectral shape is in excellent agreement and absolute magnitude also has reasonable agreement. The fast-ion D alpha signal has the expected dependencies on plasma and neutral beam parameters. The neutral particle diagnostic and neutron diagnostic corroborate the fast-ion Dalpha measurements. The relative spatial profile is in agreement with the simulated profile based on the fast-ion distribution function from the TRANSP analysis code. During ion cyclotron heating, fast ions with high perpendicular energy are accelerated, while those with low perpendicular energy are barely affected. The spatial profile is compared with the simulated profiles based on the fast-ion distribution functions from the CQL Fokker-Planck code. In discharges with Alfven instabilities, both the spatial profile and spectral shape suggests that fast ions are redistributed. The flattened fast-ion Dalpha profile is in agreement with the fast-ion pressure profile.

On the prediction of swirling flowfields found in axisymmetric combustor geometries

NASA Technical Reports Server (NTRS)

Rhode, D. L.; Lilley, D. G.; Mclaughlin, D. K.

1981-01-01

The paper reports research restricted to steady turbulence flow in axisymmetric geometries under low speed and nonreacting conditions. Numerical computations are performed for a basic two-dimensional axisymmetrical flow field similar to that found in a conventional gas turbine combustor. Calculations include a stairstep boundary representation of the expansion flow, a conventional k-epsilon turbulence model and realistic accomodation of swirl effects. A preliminary evaluation of the accuracy of computed flowfields is accomplished by comparisons with flow visualizations using neutrally-buoyant helium-filled soap bubbles as tracer particles. Comparisons of calculated results show good agreement, and it is found that a problem in swirling flows is the accuracy with which the sizes and shapes of the recirculation zones may be predicted, which may be attributed to the quality of the turbulence model.

Plasma Source Development

NASA Astrophysics Data System (ADS)

Walker, Jonathan; Heinrich, Jonathon; Font, Gabriel; Ebersohn, Frans; Garrett, Michael

2017-10-01

A 100 kW class lanthanum-hexaboride plasma source is under continuing development for the Lockheed Martin Compact Fusion Reactor program. The current experiment, T4B, has become a test bed for plasma source operation with the goal of creating a high density plasma target for neutral beam heating. We present operation and performance of different plasma source geometries, results of plasma source coupling, and future plasma source development plans. ©2017 Lockheed Martin Corporation. All Rights Reserved.

Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations

DOE PAGES

Zhou, Y. L.; Wang, Z. H.; Xu, X. Q.; ...

2015-01-09

Plasma fueling with high efficiency and deep injection is very important to enable fusion power performance requirements. It is a powerful and efficient way to study neutral transport dynamics and find methods of improving the fueling performance by doing large scale simulations. Furthermore, two basic fueling methods, gas puffing (GP) and supersonic molecular beam injection (SMBI), are simulated and compared in realistic divertor geometry of the HL-2A tokamak with a newly developed module, named trans-neut, within the framework of BOUT++ boundary plasma turbulence code [Z. H. Wang et al., Nucl. Fusion 54, 043019 (2014)]. The physical model includes plasma density,more » heat and momentum transport equations along with neutral density, and momentum transport equations. In transport dynamics and profile evolutions of both plasma and neutrals are simulated and compared between GP and SMBI in both poloidal and radial directions, which are quite different from one and the other. It finds that the neutrals can penetrate about four centimeters inside the last closed (magnetic) flux surface during SMBI, while they are all deposited outside of the LCF during GP. Moreover, it is the radial convection and larger inflowing flux which lead to the deeper penetration depth of SMBI and higher fueling efficiency compared to GP.« less

Two-fluid Numerical Simulations of Solar Spicules

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

Kuźma, Błażej; Murawski, Kris; Kayshap, Pradeep

2017-11-10

We aim to study the formation and evolution of solar spicules by means of numerical simulations of the solar atmosphere. With the use of newly developed JOANNA code, we numerically solve two-fluid (for ions + electrons and neutrals) equations in 2D Cartesian geometry. We follow the evolution of a spicule triggered by the time-dependent signal in ion and neutral components of gas pressure launched in the upper chromosphere. We use the potential magnetic field, which evolves self-consistently, but mainly plays a passive role in the dynamics. Our numerical results reveal that the signal is steepened into a shock that propagatesmore » upward into the corona. The chromospheric cold and dense plasma lags behind this shock and rises into the corona with a mean speed of 20–25 km s{sup −1}. The formed spicule exhibits the upflow/downfall of plasma during its total lifetime of around 3–4 minutes, and it follows the typical characteristics of a classical spicule, which is modeled by magnetohydrodynamics. The simulated spicule consists of a dense and cold core that is dominated by neutrals. The general dynamics of ion and neutral spicules are very similar to each other. Minor differences in those dynamics result in different widths of both spicules with increasing rarefaction of the ion spicule in time.« less

Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations

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

Zhou, Y. L.; Wang, Z. H.; Xu, X. Q.

Plasma fueling with high efficiency and deep injection is very important to enable fusion power performance requirements. It is a powerful and efficient way to study neutral transport dynamics and find methods of improving the fueling performance by doing large scale simulations. Furthermore, two basic fueling methods, gas puffing (GP) and supersonic molecular beam injection (SMBI), are simulated and compared in realistic divertor geometry of the HL-2A tokamak with a newly developed module, named trans-neut, within the framework of BOUT++ boundary plasma turbulence code [Z. H. Wang et al., Nucl. Fusion 54, 043019 (2014)]. The physical model includes plasma density,more » heat and momentum transport equations along with neutral density, and momentum transport equations. In transport dynamics and profile evolutions of both plasma and neutrals are simulated and compared between GP and SMBI in both poloidal and radial directions, which are quite different from one and the other. It finds that the neutrals can penetrate about four centimeters inside the last closed (magnetic) flux surface during SMBI, while they are all deposited outside of the LCF during GP. Moreover, it is the radial convection and larger inflowing flux which lead to the deeper penetration depth of SMBI and higher fueling efficiency compared to GP.« less

Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations

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

Zhou, Y. L.; Southwestern Institute of Physics, Chengdu 610041; Wang, Z. H., E-mail: zhwang@swip.ac.cn

Plasma fueling with high efficiency and deep injection is very important to enable fusion power performance requirements. It is a powerful and efficient way to study neutral transport dynamics and find methods of improving the fueling performance by doing large scale simulations. Two basic fueling methods, gas puffing (GP) and supersonic molecular beam injection (SMBI), are simulated and compared in realistic divertor geometry of the HL-2A tokamak with a newly developed module, named trans-neut, within the framework of BOUT++ boundary plasma turbulence code [Z. H. Wang et al., Nucl. Fusion 54, 043019 (2014)]. The physical model includes plasma density, heatmore » and momentum transport equations along with neutral density, and momentum transport equations. Transport dynamics and profile evolutions of both plasma and neutrals are simulated and compared between GP and SMBI in both poloidal and radial directions, which are quite different from one and the other. It finds that the neutrals can penetrate about four centimeters inside the last closed (magnetic) flux surface during SMBI, while they are all deposited outside of the LCF during GP. It is the radial convection and larger inflowing flux which lead to the deeper penetration depth of SMBI and higher fueling efficiency compared to GP.« less

On geometric factors for neutral particle analyzers

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

Stagner, L.; Heidbrink, W. W.

2014-11-15

Neutral particle analyzers (NPA) detect neutralized energetic particles that escape from plasmas. Geometric factors relate the counting rate of the detectors to the intensity of the particle source. Accurate geometric factors enable quick simulation of geometric effects without the need to resort to slower Monte Carlo methods. Previously derived expressions [G. R. Thomas and D. M. Willis, “Analytical derivation of the geometric factor of a particle detector having circular or rectangular geometry,” J. Phys. E: Sci. Instrum. 5(3), 260 (1972); J. D. Sullivan, “Geometric factor and directional response of single and multi-element particle telescopes,” Nucl. Instrum. Methods 95(1), 5–11 (1971)]more » for the geometric factor implicitly assume that the particle source is very far away from the detector (far-field); this excludes applications close to the detector (near-field). The far-field assumption does not hold in most fusion applications of NPA detectors. We derive, from probability theory, a generalized framework for deriving geometric factors that are valid for both near and far-field applications as well as for non-isotropic sources and nonlinear particle trajectories.« less

Low-energy tautomers and conformers of neutral and protonated arginine.

PubMed

Rak, J; Skurski, P; Simons, J; Gutowski, M

2001-11-28

The relative stabilities of zwitterionic and canonical forms of neutral arginine and of its protonated derivative were studied by using ab initio electronic structure methods. Trial structures were first identified at the PM3 level of theory with use of a genetic algorithm to systematically vary geometrical parameters. Further geometry optimizations of these structures were performed at the MP2 and B3LYP levels of theory with basis sets of the 6-31++G** quality. The final energies were determined at the CCSD/6-31++G** level and corrected for thermal effects determined at the B3LYP level. Two new nonzwitterionic structures of the neutral were identified, and one of them is the lowest energy structure found so far. The five lowest energy structures of neutral arginine are all nonzwitterionic in nature and are clustered within a narrow energy range of 2.3 kcal/mol. The lowest energy zwitterion structure is less stable than the lowest nonzwitterion structure by 4.0 kcal/mol. For no level of theory is a zwitterion structure suggested to be the global minimum. The calculated proton affinity of 256.3 kcal/mol and gas-phase basicity of 247.8 kcal/mol of arginine are in reasonable agreement with the measured values of 251.2 and 240.6 kcal/mol, respectively. The calculated vibrational characteristics of the low-energy structures of neutral arginine provide an alternative interpretation of the IR-CRLAS spectrum (Chapo et al. J. Am. Chem. Soc. 1998, 120, 12956-12957).

Flow visualization study of the effect of injection hole geometry on an inclined jet in crossflow

NASA Technical Reports Server (NTRS)

Simon, F. F.; Ciancone, M. L.

1985-01-01

A flow visualization was studied by using neutrally buoyant, helium-filled soap bubbles, to determine the effect of injection hole geometry on the trajectory of an air jet in a crossflow and to investigate the mechanisms involved in jet deflection. Experimental variables were the blowing rate, and the injection hole geometry cusp facing upstream (CUS), cusp facing downstream (CDS), round, swirl passage, and oblong. It is indicated that jet deflection is governed by both the pressure drag forces and the entrainment of free-stream fluid into the jet flow. For injection hole geometries with similar cross-sectional areas and similar mass flow rates, the jet configuration with the larger aspect ratio experienced a greater deflection. Entrainment arises from lateral shearing forces on the sides of the jet, which set up a dual vortex motion within the jet and thereby cause some of the main-stream fluid momentum to be swept into the jet flow. This additional momentum forces the jet nearer the surface. Of the jet configurations, the oblong, CDS, and CUS configutations exhibited the largest deflections. The results correlate well with film cooling effectiveness data, which suggests a need to determine the jet exit configuration of optimum aspect ratio to provide maximum film cooling effectiveness.

Flow visualization study of the effect of injection hole geometry on an inclined jet in crossflow

NASA Technical Reports Server (NTRS)

Simon, Frederick F.; Ciancone, Michael L.

1987-01-01

A flow visualization was studied by using neutrally buoyant, helium-filled soap bubbles, to determine the effect of injection hole geometry on the trajectory of an air jet in a crossflow and to investigate the mechanisms involved in jet deflection. Experimental variables were the blowing rate, and the injection hole geometry cusp facing upstream (CUS), cusp facing downstream (CDS), round, swirl passage, and oblong. It is indicated that jet deflection is governed by both the pressure drag forces and the entrainment of free-stream fluid into the jet flow. For injection hole geometries with similar cross-sectional areas and similar mass flow rates, the jet configuration with the larger aspect ratio experienced a greater deflection. Entrainment arises from lateral shearing forces on the sides of the jet, which set up a dual vortex motion within the jet and thereby cause some of the main-stream fluid momentum to be swept into the jet flow. This additional momentum forces the jet nearer the surface. Of the jet configurations, the oblong, CDS, and CUS configurations exhibited the largest deflections. The results correlate well with film cooling effectiveness data, which suggests a need to determine the jet exit configuration of optimum aspect ratio to provide maximum film cooling effectiveness.

Quantum Computation with Neutral Atoms at Addressable Optical Lattice Sites and Atoms in Confined Geometries

DTIC Science & Technology

2014-10-13

include doublon dissolution, quantum distillation , and confinement of vacancies in a doublon sea, can be 1. REPORT DATE (DD-MM-YYYY) 4. TITLE AND...include doublon dissolution, quantum distillation , and confinement of vacancies in a doublon sea, can be qualitatively understood even in the intermediate...with a deep enough lattice that isolated doublons are stable; the quantum distillation of singlons out of the doublon sea; and the long term

Theoretical investigations on the d-p hybridized aromaticity, photoelectron spectroscopy and neutral salts of the LaX2- (X=Al, Ga, In) clusters.

PubMed

Chen, Jing; Yang, Huan; Wang, Jing; Cheng, Shi-Bo

2018-05-30

We present an extensive density functional theory (DFT) calculations on the geometrical and electronic structures of the triatomic LaX 2 - (X=Al, Ga, In) clusters. Various trail structures and spin states have been attempted to determine the lowest-energy geometries of these La-doped metal clusters. The ground states of all three clusters are calculated to possess the trigonal structures with the singlet multiplicities. The calculations on molecular orbitals (MOs) and nucleus-independent chemical shift (NICS) values have been performed to examine the aromatic characteristics of the LaX 2 - (X=Al, Ga, In) clusters. The present calculations disclose that all these metal clusters are doubly aromatic, namely d-p hybridized σ and π aromaticity resulting from the effective overlap between the 5d atomic orbital of the La atom and the p orbitals of the IIIA group elements. Theoretical vertical detachment energies (VDEs) were also calculated to simulate the photoelectron spectra (PES) of the clusters. In addition, by adding the alkali cations (Li + and Na + ) into the LaX 2 - (X=Al, Ga, In) clusters, the geometries and electronic structures of the corresponding neutral salts have also been investigated to gain more insights in the potential of using these aromatic anions as building blocks. Copyright © 2018 Elsevier B.V. All rights reserved.

Charcateristics of Plasma Waves Excited During Gas Release and Plasma Injection Into The Ionosphere

NASA Astrophysics Data System (ADS)

Klos, Z.; Gdalevich, G. L.; Mikhailov, I.

Waves in broad frequency range are generated during the injection of fast plasma as well as release of neutral gas into ionosphere from the spacecraft. The excited wave modes depend on the environmental plasma parameters, geometry of injection as well as on the rate of ionisation of plasma in the stream. The neutral xenon gas was released from the board of the ACTIVE satellite (in 1989) and parallel with the release process the VLF as well as HF waves were diagnosed. On the other hand the xenon plasma from gun generator was injected into the ionosphere from the board of APEX satellite (in 1991) and also broad frequency range of emission was registered. In the present paper are compared the plasma waves characteristics observed in these two types of experiments.

High resolution main-ion charge exchange spectroscopy in the DIII-D H-mode pedestal

DOE PAGES

Grierson, B. A.; Burrell, K. H.; Chrystal, C.; ...

2016-09-12

A new high spatial resolution main-ion (deuterium) charge-exchange spectroscopy system covering the tokamak boundary region has been installed on the DIII-D tokamak. Sixteen new edge main-ion charge-exchange recombination sightlines have been combined with nineteen impurity sightlines in a tangentially viewing geometry on the DIII-D midplane with an interleaving design that achieves 8 mm inter-channel radial resolution for detailed profiles of main-ion temperature, velocity, charge-exchange emission, and neutral beam emission. At the plasma boundary, we find a strong enhancement of the main-ion toroidal velocity that exceeds the impurity velocity by a factor of two. Furthermore, the unique combination of experimentally measuredmore » main-ion and impurity profiles provides a powerful quasi-neutrality constraint for reconstruction of tokamak H-mode pedestals.« less

Extension of the XGC code for global gyrokinetic simulations in stellarator geometry

NASA Astrophysics Data System (ADS)

Cole, Michael; Moritaka, Toseo; White, Roscoe; Hager, Robert; Ku, Seung-Hoe; Chang, Choong-Seock

2017-10-01

In this work, the total-f, gyrokinetic particle-in-cell code XGC is extended to treat stellarator geometries. Improvements to meshing tools and the code itself have enabled the first physics studies, including single particle tracing and flux surface mapping in the magnetic geometry of the heliotron LHD and quasi-isodynamic stellarator Wendelstein 7-X. These have provided the first successful test cases for our approach. XGC is uniquely placed to model the complex edge physics of stellarators. A roadmap to such a global confinement modeling capability will be presented. Single particle studies will include the physics of energetic particles' global stochastic motions and their effect on confinement. Good confinement of energetic particles is vital for a successful stellarator reactor design. These results can be compared in the core region with those of other codes, such as ORBIT3d. In subsequent work, neoclassical transport and turbulence can then be considered and compared to results from codes such as EUTERPE and GENE. After sufficient verification in the core region, XGC will move into the stellarator edge region including the material wall and neutral particle recycling.

Effect of pH and chloroauric acid concentration on the geometry of gold nanoparticles obtained by photochemical synthesis

NASA Astrophysics Data System (ADS)

Conde Rodríguez, G. R.; Gauthier, G. H.; Ladeira, L. O.; Sanabria Cala, J. A.; Laverde Cataño, D.

2017-12-01

Due to their excellent surface properties, gold nanoparticles have been used in a wide range of applications from optics and catalysis to biology and cancer treatment by thermal therapy. Gold nanoparticles can absorb a large amount of radiation according to their geometry, such as nanospheres and nanorods. The importance of gold nanoparticles geometry is based on the electromagnetic spectrum wavelength where exists a greater absorption of radiation, which belongs to the visible region for nanospheres and ranges between visible and near infrared regions for nanorods, conferring greater biomedical applicability to the latter. When using photochemical synthesis method, which consists of reducing gold atoms to their metallic state with UV radiation, the geometry of gold nanoparticles depends on different variables such as: 1) pH, 2) concentration of chloroauric acid, 3) the surfactant, 4) concentration of silver nitrate, 5) temperature and 6) irradiation time. Therefore, in this study the geometry of the gold nanoparticles obtained by photochemical synthesis was determined as a function of solution pH and chloroauric acid concentration, using Spectrophotometry in the Ultraviolet Visible region (UV-vis) as characterization technique. From the analysis of the UV-vis spectra, it was determined that at an acidic pH the particles have two absorption bands corresponding to nanorods geometry, while at a basic pH only nanospheres are found and at a neutral pH the lower relative intensity of the second band indicates the simultaneous existence of the two geometries. The increase in the concentration of chloroauric acid produces a decrease in the amount of synthesized nanorods, seen as a decrease of the relative intensity of the second absorption band. Therefore, obtaining gold nanoparticles with nanorods geometry favours fields such as biomedicine, because they are capable of absorbing infrared radiation and can be used as photosensitive agents in localized thermal therapy against cancer.

Wave Height Characteristics in the North Atlantic Ocean: a New Approach Based on Statistical and Geometrical Techniques

DTIC Science & Technology

2011-11-20

Breivik and Reistad 1994; Lionello et al. 1992, 1995; Abdalla et al. 2005; Emmanouil et al. 2007) and optimization of the direct model outputs by using...neutral winds and new stress tables in WAM. ECMWF Research Department Memo R60.9/JB/0400 Breivik LA, Reistad M (1994) Assimilation of ERS-1...geometry graduate texts in mathematics, vol 120, 2nd edn. Springer-Verlag, Berlin Emmanouil G, Galanis G, Kallos G, Breivik LA, Heilberg H, Reistad M

Downforce variation dependence of angle of incidence modification for the rear wing of high speed vehicles

NASA Astrophysics Data System (ADS)

Tarulescu, R.; Tarulescu, S.; Leahu, C.

2017-10-01

The conventional downforce devices (with fixed geometry) of high speed vehicles have parameters such as area, angle of incidence and head resistance coefficients, all with constant values. The downforce is proportional with the square of movement speed and the power consumed for the neutralization of aerodynamic road resistance is proportional with the cube of speed. The authors carried out an analytical study of downforce, adjustable/monitored by optimum incidence (modification of incidence angle of rear wing for performance improvement).

Quantifying the effect of intervertebral cartilage on neutral posture in the necks of sauropod dinosaurs.

PubMed

Taylor, Michael P

2014-01-01

Attempts to reconstruct the neutral neck posture of sauropod dinosaurs, or indeed any tetrapod, are doomed to failure when based only on the geometry of the bony cervical vertebrae. The thickness of the articular cartilage between the centra of adjacent vertebrae affects posture. It extends (raises) the neck by an amount roughly proportional to the thickness of the cartilage. It is possible to quantify the angle of extension at an intervertebral joint: it is roughly equal, in radians, to the cartilage thickness divided by the height of the zygapophyseal facets over the centre of rotation. Applying this formula to published measurements of well-known sauropod specimens suggests that if the thickness of cartilage were equal to 4.5%, 10% or 18% of centrum length, the neutral pose of the Apatosaurus louisae holotype CM 3018 would be extended by an average of 5.5, 11.8 or 21.2 degrees, respectively, at each intervertebral joint. For the Diplodocus carnegii holotype CM 84, the corresponding angles of additional extension are even greater: 8.4, 18.6 or 33.3 degrees. The cartilaginous neutral postures (CNPs) calculated for 10% cartilage-the most reasonable estimate-appear outlandish. But it must be remembered that these would not have been the habitual life postures, because tetrapods habitually extend the base of their neck and flex the anterior part, yielding the distinctive S-curve most easily seen in birds.

Compact and multi-view solid state neutral particle analyzer arrays on National Spherical Torus Experiment-Upgrade

DOE PAGES

Liu, D.; Heidbrink, W. W.; Tritz, K.; ...

2016-07-29

A compact and multi-view solid state neutral particle analyzer (SSNPA) diagnostic based on silicon photodiode arrays has been successfully tested on the National Spherical Torus Experiment-Upgrade. The SSNPA diagnostic provides spatially, temporally, and pitch-angle resolved measurements of fast-ion distribution by detecting fast neutral flux resulting from the charge exchange (CX) reactions. The system consists of three 16-channel subsystems: t-SSNPA viewing the plasma mid-radius and neutral beam (NB) line #2 tangentially, r-SSNPA viewing the plasma core and NB line #1 radially, and p-SSNPA with no intersection with any NB lines. Due to the setup geometry, the active CX signals of t-SSNPAmore » and r-SSNPA are mainly sensitive to passing and trapped particles, respectively. Additionally, both t-SSNPA and r-SSNPA utilize three vertically stacked arrays with different filter thicknesses to obtain coarse energy information. The experimental data show that all channels are operational. The signal to noise ratio is typically larger than 10, and the main noise is x-ray induced signal. The active and passive CX signals are clearly observed on t-SSNPA and r-SSNPA during NB modulation. The SSNPA data also indicate significant losses of passing particles during sawteeth, while trapped particles are weakly affected. Fluctuations up to 120 kHz have been observed on SSNPA, and they are strongly correlated with magnetohydrodynamics instabilities.« less

A Modified Kinematic Model of Neutral and Ionized Gas in Galactic Center

NASA Astrophysics Data System (ADS)

Krishnarao, Dhanesh; Benjamin, Robert A.; Haffner, L. Matthew

2018-01-01

Gas near the center of the Milky Way is very complex across all phases (cold, warm, neutral, ionized, atomic, molecular, etc.) and shows strong observational evidence for warping, lopsided orientations and strongly non-circular kinematics. Historically, the kinematic complexities were modeled with many discrete features involved with expulsive phenomena near Galactic Center. However, much of the observed emission can be explained with a single unified and smooth density structure when geometrical and perspective effects are accounted for. Here we present a new model for a tilted, elliptical disk of gas within the inner 2 kpc of Galactic center based on the series of models following Burton & Liszt (1978 - 1992, Papers I- V). Machine learning techniques such as the Histogram of Oriented Gradients image correlation statistic are used to optimize the geometry and kinematics of neutral and ionized gas in 3D observational space (position,position, velocity). The model successfully predicts emission from neutral gas as seen by HI (Hi4Pi) and explains anomalous ionized gas features in H-Alpha emission (Wisconsin H-Alpha Mapper) and UV absorption lines (Hubble Space Telescope - Space Telescope Imaging Spectrograph). The modeled distribution of this tilted gas disk along with its kinematics of elliptical x1 orbits can reveal new insight about the Galactic Bar, star formation, and high-velocity gas near Galactic Center and its relation with the Fermi Bubble.

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

Redi, M.H.; Mynick, H.E.; Suewattana, M.

Hamiltonian coordinate, guiding-center code calculations of the confinement of suprathermal ions in quasi-axisymmetric stellarator (QAS) designs have been carried out to evaluate the attractiveness of compact configurations which are optimized for ballooning stability. A new stellarator particle-following code is used to predict ion loss rates and particle confinement for thermal and neutral beam ions in a small experiment with R = 145 cm, B = 1-2 T and for alpha particles in a reactor-size device. In contrast to tokamaks, it is found that high edge poloidal flux has limited value in improving ion confinement in QAS, since collisional pitch-angle scatteringmore » drives ions into ripple wells and stochastic field regions, where they are quickly lost. The necessity for reduced stellarator ripple fields is emphasized. The high neutral beam ion loss predicted for these configurations suggests that more interesting physics could be explored with an experiment of less constrained size and magnetic field geometry.« less

Stability of high-mass molecular libraries: the role of the oligoporphyrin core

PubMed Central

Sezer, Uĝur; Schmid, Philipp; Felix, Lukas; Mayor, Marcel; Arndt, Markus

2015-01-01

Molecular beam techniques are a key to many experiments in physical chemistry and quantum optics. In particular, advanced matter-wave experiments with high-mass molecules profit from the availability of slow, neutral and mass-selected molecular beams that are sufficiently stable to remain intact during laser heating and photoionization mass spectrometry. We present experiments on the photostability with molecular libraries of tailored oligoporphyrins with masses up to 25 000 Da. We compare two fluoroalkylsulfanyl-functionalized libraries based on two different molecular cores that offer the same number of anchor points for functionalization but differ in their geometry and electronic properties. A pentaporphyrin core stabilizes a library of chemically well-defined molecules with more than 1600 atoms. They can be neutrally desorbed with velocities as low as 20 m/s and efficiently analyzed in photoionization mass spectrometry. Copyright © 2015 John Wiley & Sons, Ltd. PMID:25601698

Neutral-beam deposition in large, finite-beta noncircular tokamak plasmas

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

Wieland, R.M.; Houlberg, W.A.

1982-02-01

A parametric pencil beam model is introduced for describing the attenuation of an energetic neutral beam moving through a tokamak plasma. The nonnegligible effects of a finite beam cross section and noncircular shifted plasma cross sections are accounted for in a simple way by using a smoothing algorithm dependent linearly on beam radius and by including information on the plasma flux surface geometry explicitly. The model is benchmarked against more complete and more time-consuming two-dimensional Monte Carlo calculations for the case of a large D-shaped tokamak plasma with minor radius a = 120 cm and elongation b/a = 1.6. Depositionmore » profiles are compared for deuterium beam energies of 120 to 150 keV, central plasma densities of 8 x 10/sup 13/ - 2 x 10/sup 14/ cm/sup -3/, and beam orientation ranging from perpendicular to tangential to the inside wall.« less

Atomic Physics Effects on Convergent, Child-Langmuir Ion Flow between Nearly Transparent Electrodes

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

Santarius, John F.; Emmert, Gilbert A.

Research during this project at the University of Wisconsin Fusion Technology Institute (UW FTI) on ion and neutral flow through an arbitrary, monotonic potential difference created by nearly transparent electrodes accomplished the following: (1) developed and implemented an integral equation approach for atomic physics effects in helium plasmas; (2) extended the analysis to coupled integral equations that treat atomic and molecular deuterium ions and neutrals; (3) implemented the key deuterium and helium atomic and molecular cross sections; (4) added negative ion production and related cross sections; and (5) benchmarked the code against experimental results. The analysis and codes treat themore » species D0, D20, D+, D2+, D3+, D and, separately at present, He0 and He+. Extensions enhanced the analysis and related computer codes to include He++ ions plus planar and cylindrical geometries.« less

Particle-in-Cell Modeling of Magnetron Sputtering Devices

NASA Astrophysics Data System (ADS)

Cary, John R.; Jenkins, T. G.; Crossette, N.; Stoltz, Peter H.; McGugan, J. M.

2017-10-01

In magnetron sputtering devices, ions arising from the interaction of magnetically trapped electrons with neutral background gas are accelerated via a negative voltage bias to strike a target cathode. Neutral atoms ejected from the target by such collisions then condense on neighboring material surfaces to form a thin coating of target material; a variety of industrial applications which require thin surface coatings are enabled by this plasma vapor deposition technique. In this poster we discuss efforts to simulate various magnetron sputtering devices using the Vorpal PIC code in 2D axisymmetric cylindrical geometry. Field solves are fully self-consistent, and discrete models for sputtering, secondary electron emission, and Monte Carlo collisions are included in the simulations. In addition, the simulated device can be coupled to an external feedback circuit. Erosion/deposition profiles and steady-state plasma parameters are obtained, and modifications due to self consistency are seen. Computational performance issues are also discussed. and Tech-X Corporation.

A Monte Carlo Study of Flux Ratios of Raman Scattered O VI Features at 6825 and 7082 Å in Symbiotic Stars

NASA Astrophysics Data System (ADS)

Lee, Young-Min; Lee, Dae-Sub; Chang, Seok-Jun; Heo, Jeong-Eun; Lee, Hee-Won; Hwang, Narae; Park, Byeong-Gon; Lee, Ho-Gyu

2016-12-01

Symbiotic stars are regarded as wide binary systems consisting of a hot white dwarf and a mass losing giant. They exhibit unique spectral features at 6825 and 7082 Å, which are formed via Raman scattering of O VI λλ 1032 and 1038 with atomic hydrogen. We adopt a Monte Carlo technique to generate the same number of O VI λ1032 and λ1038 line photons and compute the flux ratio F(6825)/F(7082) of these Raman scattered O VI features formed in neutral regions with a simple geometric shape as a function of H I column density N H I . In cylindrical and spherical neutral regions with the O VI source embedded inside, the flux ratio F(6825)/F(7082) shows an overall decrease from 3 to 1 as N H I increases in the range {10}22{--24} {{cm}}-2. In cases of slab geometry and other geometries with the O VI source outside the H I region, Rayleigh escape operates to lower the flux ratio considerably. For moderate values of {N}{{H}{{I}}}˜ {10}23 {{cm}}-2 the flux ratio behaves in a complicated way to exhibit a broad bump with a peak value of 3.5 in the case of a sphere geometry. We find that the ratio of Raman conversion efficiencies of O VI λλ 1032, 1038 ranges from 0.8 to 3.5. Our high resolution spectra of “D” type HM Sge and “S” type AG Dra obtained with the Canada-France-Hawaii Telescope show that the flux ratio F(6825)/F(7082) of AG Dra is significantly smaller than that of HM Sge, implying that “S” type symbiotics are characterized by higher N H I than “D” type symbiotics.

Simulations of induced-charge electro-osmosis in microfluidic devices

NASA Astrophysics Data System (ADS)

Ben, Yuxing

2005-03-01

Theories of nonlinear electrokinetic phenomena generally assume a uniform, neutral bulk electroylte in contact with a polarizable thin double layer near a metal or dielectric surface, which acts as a "capacitor skin". Induced-charge electro-osmosis (ICEO) is the general effect of nonlinear electro-osmotic slip, when an applied electric field acts on its own induced (diffuse) double-layer charge. In most theoretical and experimental work, ICEO has been studied in very simple geometries, such as colloidal spheres and planar, periodic micro-electrode arrays. Here we use finite-element simulations to predict how more complicated geometries of polarizable surfaces and/or electrodes yield flow profiles with subtle dependence on the amplitude and frequency of the applied voltage. We also consider how the simple model equations break down, due to surface conduction, bulk diffusion, and concentration polarization, for large applied voltages (as in most experiments).

Studies on ion scattering and sputtering processes relevant to ion beam sputter deposition of multicomponent thin films

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

Auciello, O.; Ameen, M.S.; Kingon, A.I.

1989-01-01

Results from computer simulation and experiments on ion scattering and sputtering processes in ion beam sputter deposition of high Tc superconducting and ferroelectric thin films are presented. It is demonstrated that scattering of neutralized ions from the targets can result in undesirable erosion of, and inert gas incorporation in, the growing films, depending on the ion/target atom ass ratio and ion beam angle of incidence/target/substrate geometry. The studies indicate that sputtering Kr{sup +} or Xe{sup +} ions is preferable to the most commonly used Ar{sup +} ions, since the undesirable phenomena mentioned above are minimized for the first two ions.more » These results are used to determine optimum sputter deposition geometry and ion beam parameters for growing multicomponent oxide thin films by ion beam sputter-deposition. 10 refs., 5 figs.« less

Predictions and measurements of isothermal flowfields in axisymmetric combustor geometries. Ph.D. Thesis. Final Report

NASA Technical Reports Server (NTRS)

Rhodes, D. L.; Lilley, D. G.

1985-01-01

Numerical predictions, flow visualization experiments and time-mean velocity measurements were obtained for six basic nonreacting flowfields (with inlet swirl vane angles of 0 (swirler removed), 45 and 70 degrees and sidewall expansion angles of 90 and 45 degrees) in an idealized axisymmetric combustor geometry. A flowfield prediction computer program was developed which solves appropriate finite difference equations including a conventional two equation k-epsilon eddy viscosity turbulence model. The wall functions employed were derived from previous swirling flow measurements, and the stairstep approximation was employed to represent the sloping wall at the inlet to the test chamber. Recirculation region boundaries have been sketched from the entire flow visualization photograph collection. Tufts, smoke, and neutrally buoyant helium filled soap bubbles were employed as flow tracers. A five hole pitot probe was utilized to measure the axial, radial, and swirl time mean velocity components.

Nonmonotonic magnetoresistance of a two-dimensional viscous electron-hole fluid in a confined geometry

NASA Astrophysics Data System (ADS)

Alekseev, P. S.; Dmitriev, A. P.; Gornyi, I. V.; Kachorovskii, V. Yu.; Narozhny, B. N.; Titov, M.

2018-02-01

Ultrapure conductors may exhibit hydrodynamic transport where the collective motion of charge carriers resembles the flow of a viscous fluid. In a confined geometry (e.g., in ultra-high-quality nanostructures), the electronic fluid assumes a Poiseuille-type flow. Applying an external magnetic field tends to diminish viscous effects leading to large negative magnetoresistance. In two-component systems near charge neutrality, the hydrodynamic flow of charge carriers is strongly affected by the mutual friction between the two constituents. At low fields, the magnetoresistance is negative, however, at high fields the interplay between electron-hole scattering, recombination, and viscosity results in a dramatic change of the flow profile: the magnetoresistance changes its sign and eventually becomes linear in very high fields. This nonmonotonic magnetoresistance can be used as a fingerprint to detect viscous flow in two-component conducting systems.

Influence of the Level of Protonation on the Geometry and the Electronic Structure of Emeraldine Oligomers

NASA Astrophysics Data System (ADS)

Petrova, Jasmina; Romanova, Julia; Madjarova, Galia; Ivanova, Anela; Tadjer, Alia; Gospodinova, Natalia

A number of studies prove the existence of magnetically active states in polyaniline and claim polaronic nature of conductivity, but the molecular structure of polarons and bipolarons with account of the solvent effect has not been exhausted. Alongside with conductivity, the optical and magnetic properties of the polymer related to its practical application could be rationalized by the elucidation of this problem. The purpose of this chapter is the assessment of the degree of protonation on the spatial and electronic structure of hydrated polyaniline oligomers. Neutral and protonated emeraldine octamers are modeled to this end. UHF, UBLYP, and UB3LYP with 6-31G* basis set were employed for optimization of the geometry in aqueous medium (PCM). Various structural parameters: bond lengths, valence, and torsion angles, were analyzed and compared. The distribution of Mulliken and NBO charge density and Mulliken atomic spin density was discussed.

Synthesis and structural characterization of dinuclear Cd2+, Hg2+ and Fe2+ complexes with neutral bi and tetradentate flexible pyrazole-based ligands

NASA Astrophysics Data System (ADS)

Beheshti, Azizolla; Lalegani, Arash; Behvandi, Fatemeh; Safaeiyan, Forough; Sarkarzadeh, Afsoon; Bruno, Giuseppe; Amiri Rudbari, Hadi

2015-02-01

Four new complexes of [Hg2Cl4(bpp)]n (1), [Hg2Cl4(tdmpp)] (2), [Cd2I4(tdmpp)] (3) and [Fe2Cl4(tdmpp)] (4) were prepared by using the neutral N-donor ligands 1,3-bis(3,5-dimethyl-1-pyrazolyl)propane (bpp) and 1,1,3,3-tetrakis(3,5-dimethyl-1-pyrazolyl)propane (tdmpp) with different flexibility and appropriate metal salts of Cd(II), Hg(II) and Fe(II) ions. These compounds were characterized by the infrared spectroscopy, elemental analysis and X-ray crystallography. Flexible ligands and non-covalent Csbnd H⋯Cl hydrogen bonds play a major role in the crystal packing of compounds 1, 2 and 4. In the two-dimensional non-covalent structure of 1, there are two distinctly different coordination modes for the mercury atoms. One mercury atom has pseudo-trigonal bipyramidal geometry and the other adopts a distorted tetrahedral environment. In the dinuclear structures of 2 and 4 the neutral molecules are linked together by the Csbnd H⋯Cl hydrogen bonds, forming an infinite one-dimensional zigzag chain structure. Compounds 2-4 are isostructural with each other.

Three species one-dimensional kinetic model for weakly ionized plasmas

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

Gonzalez, J., E-mail: jorge.gonzalez@upm.es; Donoso, J. M.; Tierno, S. P.

2016-06-15

A three species one-dimensional kinetic model is presented for a spatially homogeneous weakly ionized plasma subjected to the action of a time varying electric field. Planar geometry is assumed, which means that the plasma evolves in the privileged direction of the field. The energy transmitted to the electric charges is channelized to the neutrals thanks to collisions, a mechanism that influences the plasma dynamics. Charge-charge interactions have been designed as a one-dimensional collision term equivalent to the Landau operator used for fully ionized plasmas. Charge-neutral collisions are modelled by a conservative drift-diffusion operator in the Dougherty's form. The resulting setmore » of coupled integro-differential equations is solved with the stable and robust propagator integral method. This semi–analytical method feasibility accounts for non–linear effects without appealing to linearisation or simplifications, providing conservative physically meaningful solutions even for initial or emerging sharp velocity distribution function profiles. It is found that charge-neutral collisions exert a significant effect since a quite different plasma evolution arises if compared to the collisionless limit. In addition, substantial differences in the system motion are found for constant and temperature dependent collision frequencies cases.« less

Isomers and conformational barriers of gas phase nicotine, nornicotine and their protonated forms

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

Yoshida, Tomoki; Farone, William A.; Xantheas, Sotiris S.

We report extensive conformational searches of the neutral nicotine, nornicotine and their protonated analogs that are based on ab-initio second order Møller-Plesset perturbation (MP2) electronic structure calculations. Initial searches were performed with the 6-31G(d,p) and the energetics of the most important structures were further refined from geometry optimizations with the aug-cc-pVTZ basis set. Based on the calculated free energies at T=298 K for the gas phase molecules, neutral nicotine has two dominant trans conformers, whereas neutral nornicotine is a mixture of several conformers. For nicotine, the protonation on both the pyridine and the pyrrolidine sites is energetically competitive, whereas nornicotinemore » prefers protonation on the pyridine nitrogen. The protonated form of nicotine is mainly a mixture of two pyridine-protonated trans conformers and two pyrrolidine-protonated trans conformers, whereas the protonated form of nornicotine is a mixture of four pyridine-protonated trans conformers. Nornicotine is conformationally more flexible than nicotine, however it is less protonated at the biologically important pyrrolidine nitrogen site. The lowest energy isomers for each case were found to interconvert via low (< 6 kcal/mol) rotational barriers around the pyridine-pyrrolidine bond.« less

Etching in Chlorine Discharges Using an Integrated Feature Evolution-Plasma Model

NASA Technical Reports Server (NTRS)

Hwang, Helen H.; Bose, Deepak; Govindan, T. R.; Meyyappan, M.; Biegel, Bryan (Technical Monitor)

2001-01-01

Etching of semiconductor materials is reliant on plasma properties. Quantities such as ion and neutral fluxes, both in magnitude and in direction, are often determined by reactor geometry (height, radius, position of the coils, etc.) In order to obtain accurate etching profiles, one must also model the plasma as a whole to obtain local fluxes and distributions. We have developed a set of three models that simulates C12 plasmas for etching of silicon, ion and neutral trajectories in the plasma, and feature profile evolution. We have found that the location of the peak in the ion densities in the reactor plays a major role in determining etching uniformity across the wafer. For a stove top coil inductively coupled plasma (ICP), the ion density is peaked at the top of the reactor. This leads to nearly uniform neutral and ion fluxes across the wafer. A side coil configuration causes the ion density to peak near the sidewalls. Ion fluxes are thus greater toward the wall's and decrease toward the center. In addition, the ions bombard the wafer at a slight angle. This angle is sufficient to cause slanted profiles, which is highly undesirable.

Scrape off layer modelling studies for SST-I

NASA Astrophysics Data System (ADS)

Warrier, M.; Jaishankar, S.; Deshpande, S.; Coster, D.; Schneider, R.; Chaturvedi, S.; Srinivasan, R.; Braams, B. J.; SST Team

SOL modelling results for SST-1 (SST Team, Proceedings of the 16th IEEE/NPSS Symposium on Fusion Engineering, Champaign, IL, vol. II, 1995, p. 481) show a sheath limited flow regime. This is due to the low edge densities required by lower hybrid current drive (LHCD), coupled with high power input per unit volume. Coupled plasma-neutral transport studies using B2-Eirene [R. Schneider et al., J. Nucl. Mater. 196-198 (1992) 810] show significantly high charge exchange losses and radiated power from the core. It also shows that the heat flux to the inner divertor is higher than that to the outer divertor due to thinner inner SOL widths. The Monte-Carlo neutral transport code DEGAS [D. Heifitz et al., J. Comput. Phys. 46 (1982) 309] was used to optimise the baffle plate geometry and it was seen that a configuration where the baffle plate shields the main plasma from the divertor strike point results in reduced backflow of neutrals. The divertor erosion code DIVER (M. Warrier et al., SST Divertor Modelling Report, 1996-1997) was used to predict a steady state operating temperature for the SST divertor plate lying in the range 750-1000°C for which the erosion will be minimum.

Low energy, high power hydrogen neutral beam for plasma heating

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

Deichuli, P.; Davydenko, V.; Ivanov, A., E-mail: ivanov@inp.nsk.su

A high power, relatively low energy neutral beam injector was developed to upgrade of the neutral beam system of the gas dynamic trap device and C2-U experiment. The ion source of the injector produces a proton beam with the particle energy of 15 keV, current of up to 175 A, and pulse duration of a few milliseconds. The plasma emitter of the ion source is produced by superimposing highly ionized plasma jets from an array of four arc-discharge plasma generators. A multipole magnetic field produced with permanent magnets at the periphery of the plasma box is used to increase themore » efficiency and improve the uniformity of the plasma emitter. Multi-slit grids with 48% transparency are fabricated from bronze plates, which are spherically shaped to provide geometrical beam focusing. The focal length of the Ion Optical System (IOS) is 3.5 m and the initial beam diameter is 34 cm. The IOS geometry and grid potentials were optimized numerically to ensure accurate beam formation. The measured angular divergences of the beam are ±0.01 rad parallel to the slits and ±0.03 rad in the transverse direction.« less

Syntheses and structural characterization of mercury (II) coordination polymers with neutral bidentate flexible pyrazole-based ligands

NASA Astrophysics Data System (ADS)

Lalegani, Arash; Khaledi Sardashti, Mohammad; Salavati, Hossein; Asadi, Amin; Gajda, Roman; Woźniak, Krzysztof

2016-03-01

Mercury(II) coordination compounds [Hg(μ-bbd)(μ-SCN)4]n(1) and [Hg(bpp)(SCN)2] (2) were synthesized by using the neutral flexible bidentate N-donor ligands 1,4-bis(3,5-dimethypyrazol-1-yl)butane (bbd) and 1,3-bis(3,5-dimethylpyrazolyl)propane (bpp), NCS- ligand and appropriate mercury(II) salts. Compound 1 forms a polymeric network with moieties which are connected by SCN groups and the mercury ions present as HgN3S2 trigonal bipyramides. The crystal structure of 2 is build of monomers and the mercury(II) ion adopts an HgN2S2 tetrahedral geometry. In the complex 1, each bbd acts as bridging ligand connecting Hg(μ-SCN)4 ions, while in the complex 2, the bpp ligand is coordinated to an mercury(II) ion in a cyclic-bidentate fashion forming an eight-membered metallocyclic ring. Moreover, in the tetrahedral structure of 2, the neutral molecules form a 1D chain structure through the C-H···N hydrogen bonds, whereas in 1 no hydrogen bonds are observed. Coordination compounds 1 and 2 have been characterized by infrared spectroscopy, elemental analyses and single-crystal X-ray diffraction.

Free energy landscape of siRNA-polycation complexation: Elucidating the effect of molecular geometry, polymer flexibility, and charge neutralization.

PubMed

Grasso, Gianvito; Deriu, Marco Agostino; Patrulea, Viorica; Borchard, Gerrit; Möller, Michael; Danani, Andrea

2017-01-01

The success of medical threatments with DNA and silencing interference RNA is strongly related to the design of efficient delivery technologies. Cationic polymers represent an attractive strategy to serve as nucleic-acid carriers with the envisioned advantages of efficient complexation, low cost, ease of production, well-defined size, and low polydispersity index. However, the balance between efficacy and toxicity (safety) of these polymers is a challenge and in need of improvement. With the aim of designing more effective polycationic-based gene carriers, many parameters such as carrier morphology, size, molecular weight, surface chemistry, and flexibility/rigidity ratio need to be taken into consideration. In the present work, the binding mechanism of three cationic polymers (polyarginine, polylysine and polyethyleneimine) to a model siRNA target is computationally investigated at the atomistic level. In order to better understand the polycationic carrier-siRNA interactions, replica exchange molecular dynamic simulations were carried out to provide an exhaustive exploration of all the possible binding sites, taking fully into account the siRNA flexibility together with the presence of explicit solvent and ions. Moreover, well-tempered metadynamics simulations were employed to elucidate how molecular geometry, polycation flexibility, and charge neutralization affect the siRNA-polycations free energy landscape in term of low-energy binding modes and unbinding free energy barriers. Significant differences among polymer binding modes have been detected, revealing the advantageous binding properties of polyarginine and polylysine compared to polyethyleneimine.

Free energy landscape of siRNA-polycation complexation: Elucidating the effect of molecular geometry, polymer flexibility, and charge neutralization

PubMed Central

Patrulea, Viorica; Borchard, Gerrit; Möller, Michael; Danani, Andrea

2017-01-01

The success of medical threatments with DNA and silencing interference RNA is strongly related to the design of efficient delivery technologies. Cationic polymers represent an attractive strategy to serve as nucleic-acid carriers with the envisioned advantages of efficient complexation, low cost, ease of production, well-defined size, and low polydispersity index. However, the balance between efficacy and toxicity (safety) of these polymers is a challenge and in need of improvement. With the aim of designing more effective polycationic-based gene carriers, many parameters such as carrier morphology, size, molecular weight, surface chemistry, and flexibility/rigidity ratio need to be taken into consideration. In the present work, the binding mechanism of three cationic polymers (polyarginine, polylysine and polyethyleneimine) to a model siRNA target is computationally investigated at the atomistic level. In order to better understand the polycationic carrier-siRNA interactions, replica exchange molecular dynamic simulations were carried out to provide an exhaustive exploration of all the possible binding sites, taking fully into account the siRNA flexibility together with the presence of explicit solvent and ions. Moreover, well-tempered metadynamics simulations were employed to elucidate how molecular geometry, polycation flexibility, and charge neutralization affect the siRNA-polycations free energy landscape in term of low-energy binding modes and unbinding free energy barriers. Significant differences among polymer binding modes have been detected, revealing the advantageous binding properties of polyarginine and polylysine compared to polyethyleneimine. PMID:29088239

Ab initio theoretical study of dipole-bound anions of molecular complexes: (HF)3- and (HF)4- anions

NASA Astrophysics Data System (ADS)

Ramaekers, Riet; Smith, Dayle M. A.; Smets, Johan; Adamowicz, Ludwik

1997-12-01

Ab initio calculations have been performed to determine structures and vertical electron detachment energy (VDE) of the hydrogen fluoride trimer and tetramer anions, (HF)3- and (HF)4-. In these systems the excess electron is bound by the dipole field of the complex. It was determined that, unlike the neutral complexes which prefer the cyclic structures, the equilibrium geometries of the anions have "zig-zag" shapes. For both complexes the predicted VDEs are positive [210 meV and 363 meV for (HF)3- and (HF)4-, respectively], indicating that the anions are stable systems with respect to the vertical electron detachment. These results were obtained at the coupled-cluster level of theory with single, double and triple excitations [CCSD(T) method; the triple-excitation contribution in this method is calculated approximately using the perturbation approach] with the anion geometries obtained using the second-order Møller-Plesset perturbation theory (MP2) method. The same approach was also used to determine the adiabatic electron affinities (AEA) of (HF)3 and (HF)4. In addition to the electronic contribution, we also calculated the contributions (using the harmonic approximation) resulting from different zero-point vibration energies of the neutral and anionic clusters. The calculations predicted that while the AEA of (HF)3 is positive (44 meV), the AEA for (HF)4 is marginally negative (-16 meV). This suggests that the (HF)3- anion should be a stable system, while the (HF)4- is probably metastable.

The biomechanics of human ribs: material and structural properties from dynamic tension and bending tests.

PubMed

Kemper, Andrew R; McNally, Craig; Pullins, Clayton A; Freeman, Laura J; Duma, Stefan M; Rouhana, Stephen M

2007-10-01

The purpose of this study was to quantify both the tensile material properties and structural response of human ribs in order to determine which variables contribute to regional variation in the strength of human ribs. This was done by performing 94 matched tests on human rib specimens; 46 tension coupon tests, 48 three-point bending tests. Contralateral matched specimens were dissected from anterior and lateral regions of ribs 4 through 7 of six male fresh frozen post mortem human subjects ranging from 42 to 81 years of age. Tension coupons were taken from one side of the thorax, while three-point bending specimens were taken from the opposite side as the tension coupons at corresponding anatomical locations. The results of the tension coupon testing showed that there were no significant differences with respect to region or rib level: ultimate stress (p=0.90; p=0.53), ultimate strain (p=0.49; p=0.86), or modulus (p=0.72; p=0.81). In contrast, lateral three-point bending specimens were found to have a significantly higher peak bending moment (p<0.01), peak strain (p=0.03), modulus (p=0.05), and stiffness (p<0.01) than anterior specimens. The lateral three-point bending specimens also had a significantly larger area moment of inertia (p<0.01), larger distance to the neutral axis (p<0.01), smaller ratio of distance to the neutral axis to area moment of inertia (p<0.01), larger cortical bone area (p<0.01), and larger radius of gyration (p<0.01) than the anterior specimens. In addition, the peak moment (Ant p=0.20; Lat p=0.02), peak strain (Ant p=0.05; Lat p=0.15), and stiffness (Ant p<0.01; Lat p<0.01) were found to vary significantly with respect to rib level. Similar to anatomical region, the changes in the structural response with respect to rib level were also accompanied by significant changes in geometry. For anterior specimens, distance to the neutral axis (p<0.01), ratio of the distance to the neutral axis to area moment of inertia (p=0.02) and radius of gyration (p=0.04) were found to be significantly different with respect to rib level. For lateral specimens, the area moment of inertia (p<0.01), distance to the neutral axis (p<0.01), ratio of the distance to the neutral axis to area moment of inertia (p<0.01), the cortical bone area (p=0.01), and radius of gyration (p=0.03) were found to be significantly different with respect to rib level. These results clearly illustrate that there is variation in the structural response of human ribs with respect to anatomical region and rib level and this variation is due to changes in local geometry of each rib while the material properties remain constant.

The plasma-wall transition layers in the presence of collisions with a magnetic field parallel to the wall

NASA Astrophysics Data System (ADS)

Moritz, J.; Faudot, E.; Devaux, S.; Heuraux, S.

2018-01-01

The plasma-wall transition is studied by means of a particle-in-cell (PIC) simulation in the configuration of a parallel to the wall magnetic field (B), with collisions between charged particles vs. neutral atoms taken into account. The investigated system consists of a plasma bounded by two absorbing walls separated by 200 electron Debye lengths (λd). The strength of the magnetic field is chosen such as the ratio λ d / r l , with rl being the electron Larmor radius, is smaller or larger than unity. Collisions are modelled with a simple operator that reorients randomly ion or electron velocity, keeping constant the total kinetic energy of both the neutral atom (target) and the incident charged particle. The PIC simulations show that the plasma-wall transition consists in a quasi-neutral region (pre-sheath), from the center of the plasma towards the walls, where the electric potential or electric field profiles are well described by an ambipolar diffusion model, and in a second region at the vicinity of the walls, called the sheath, where the quasi-neutrality breaks down. In this peculiar geometry of B and for a certain range of the mean-free-path, the sheath is found to be composed of two charged layers: the positive one, close to the walls, and the negative one, towards the plasma and before the neutral pre-sheath. Depending on the amplitude of B, the spatial variation of the electric potential can be non-monotonic and presents a maximum within the sheath region. More generally, the sheath extent as well as the potential drop within the sheath and the pre-sheath is studied with respect to B, the mean-free-path, and the ion and electron temperatures.

Electron precipitation control of the Mars nightside ionosphere

NASA Astrophysics Data System (ADS)

Lillis, R. J.; Girazian, Z.; Mitchell, D. L.; Adams, D.; Xu, S.; Benna, M.; Elrod, M. K.; Larson, D. E.; McFadden, J. P.; Andersson, L.; Fowler, C. M.

2017-12-01

The nightside ionosphere of Mars is known to be highly variable, with densities varying substantially with ion species, solar zenith angle, solar wind conditions and geographic location. The factors that control its structure include neutral densities, day-night plasma transport, plasma temperatures, dynamo current systems driven by neutral winds, solar energetic particle events, superthermal electron precipitation, chemical reaction rates and the strength, geometry and topology of crustal magnetic fields. The MAVEN mission has been the first to systematically sample the nightside ionosphere by species, showing that shorter-lived species such as CO2+ and O+ are more correlated with electron precipitation flux than longer lived species such as O2+ and NO+, as would be expected, and is shown in the figure below from Girazian et al. [2017, under review at Geophysical Research Letters]. In this study we use electron pitch-angle and energy spectra from the Solar Wind Electron Analyzer (SWEA) and Solar Energetic Particle (SEP) instruments, ion and neutral densities from the Neutral Gas and Ion Mass Spectrometer (NGIMS), electron densities and temperatures from the Langmuir Probe and Waves (LPW) instrument, as well as electron-neutral ionization cross-sections. We present a comprehensive statistical study of electron precipitation on the Martian nightside and its effect on the vertical, local-time and geographic structure and composition of the ionosphere, over three years of MAVEN observations. We also calculate insitu electron impact ionization rates and compare with ion densities to judge the applicability of photochemical models of the formation and maintenance of the nightside ionosphere. Lastly, we show how this applicability varies with altitude and is affected by ion transport measured by the Suprathermal and thermal Ion Composition (STATIC) instrument.

Generalized Stefan-Boltzmann Law

NASA Astrophysics Data System (ADS)

Montambaux, Gilles

2018-03-01

We reconsider the thermodynamic derivation by L. Boltzmann of the Stefan law and we generalize it for various different physical systems whose chemical potential vanishes. Being only based on classical arguments, therefore independent of the quantum statistics, this derivation applies as well to the saturated Bose gas in various geometries as to "compensated" Fermi gas near a neutrality point, such as a gas of Weyl Fermions. It unifies in the same framework the thermodynamics of many different bosonic or fermionic non-interacting gases which were until now described in completely different contexts.

Extreme Doppler Shifting of Io's Neutral Jets

NASA Astrophysics Data System (ADS)

Schmidt, Carl

2017-08-01

The dynamics and the extension of Jupiter's magnetosphere are determined by the massive internal plasma sources combined with the fast rotation. The vast majority of the plasma originates from the atmosphere of the moon Io, the most volcanically active body in our solar system. Here we propose to characterize the density and velocity of energetic neutral atoms escaping from Io's atmosphere. Exploiting the high resolution and sensitivity of the COS G130M spectral mode, we will measure the Doppler velocities of atomic O, S and Cl streams, which are energized through charge exchange and dissociative recombination of molecular ions. Prior COS observations of Io revealed a large number of emission lines from several ion and neutral species with excellent S/N, obtained over a single HST orbit. Those spectra were obtained surrounding eclipse geometry, where Doppler shifts are minimized and were restricted to Io itself rather than the stream region. Here we will target the extended clouds with only two orbits total when the moon is at eastern and western elongation for maximum Doppler shifts. The observations will provide new constraints on the diffuse large-scale cloud structures in the Jovian system and significantly improve our understanding of the transport of mass and energy within the Io-torus interaction. The absolute brightness, in combination with plasma parameters from line ratios/collision strengths, will allow us to quantify the outflow of energetic neutral atoms from Io's main sulfur-oxygen atmosphere for the first time.

Experimental IR and Raman spectra and quantum chemical studies of molecular structures, conformers and vibrational characteristics of L-ascorbic acid and its anion and cation

NASA Astrophysics Data System (ADS)

Yadav, R. A.; Rani, P.; Kumar, M.; Singh, R.; Singh, Priyanka; Singh, N. P.

2011-12-01

IR and spectra of the L-ascorbic acid ( L-AA) also known as vitamin C have been recorded in the region 4000-50 cm -1. In order to make vibrational assignments of the observed IR and Raman bands computations were carried out by employing the RHF and DFT methods to calculate the molecular geometries and harmonic vibrational frequencies along with other related parameters for the neutral L-AA and its singly charged anionic ( L-AA -) and cationic ( L-AA +) species. Significant changes have been found for different characteristics of a number of vibrational modes. The four ν(O-H) modes of the L-AA molecule are found in the order ν(O 9-H 10) > ν(O 19-H 20) > ν(O 7-H 8) > ν(O 14-H 15) which could be due to complexity of hydrogen bonding in the lactone ring and the side chain. The C dbnd O stretching wavenumber ( ν46) decreases by 151 cm -1 in going from the neutral to the anionic species whereas it increases by 151 cm -1 in going from the anionic to the cationic species. The anionic radicals have less kinetic stabilities and high chemical reactivity as compared to the neutral molecule. It is found that the cationic radical of L-AA is kinetically least stable and chemically most reactive as compared to its neutral and anionic species.

Magnetic Fields in the Interstellar Medium

NASA Astrophysics Data System (ADS)

Clark, Susan

2017-01-01

The Milky Way is magnetized. Invisible magnetic fields thread the Galaxy on all scales and play a vital but still poorly understood role in regulating flows of gas in the interstellar medium and the formation of stars. I will present highlights from my thesis work on magnetic fields in the diffuse interstellar gas and in accretion disks. At high Galactic latitudes, diffuse neutral hydrogen is organized into an intricate network of slender linear features. I will show that these neutral hydrogen “fibers” are extremely well aligned with the ambient magnetic field as traced by both starlight polarization (Clark et al. 2014) and Planck 353 GHz polarized dust emission (Clark et al. 2015). The structure of the neutral interstellar medium is more tightly coupled to the magnetic field than previously known. Because the orientation of neutral hydrogen is an independent predictor of the local dust polarization angle, our work provides a new tool in the search for inflationary gravitational wave B-mode polarization in the cosmic microwave background, which is currently limited by dust foreground contamination. Magnetic fields also drive accretion in astrophysical disks via the magnetorotational instability (MRI). I analytically derive the behavior of this instability in the weakly nonlinear regime and show that the saturated state of the instability depends on the geometry of the background magnetic field. The analytical model describes the behavior of the MRI in a Taylor-Couette flow, a set-up used by experimentalists in the ongoing quest to observe MRI in the laboratory (Clark & Oishi 2016a, 2016b).

Lithospheric flexure under the Hawaiian volcanic load: Internal stresses and a broken plate revealed by earthquakes

NASA Astrophysics Data System (ADS)

Klein, Fred W.

2016-04-01

Several lines of earthquake evidence indicate that the lithospheric plate is broken under the load of the island of Hawai`i, where the geometry of the lithosphere is circular with a central depression. The plate bends concave downward surrounding a stress-free hole, rather than bending concave upward as with past assumptions. Earthquake focal mechanisms show that the center of load stress and the weak hole is between the summits of Mauna Loa and Mauna Kea where the load is greatest. The earthquake gap at 21 km depth coincides with the predicted neutral plane of flexure where horizontal stress changes sign. Focal mechanism P axes below the neutral plane display a striking radial pattern pointing to the stress center. Earthquakes above the neutral plane in the north part of the island have opposite stress patterns; T axes tend to be radial. The M6.2 Honomu and M6.7 Kiholo main shocks (both at 39 km depth) are below the neutral plane and show radial compression, and the M6.0 Kiholo aftershock above the neutral plane has tangential compression. Earthquakes deeper than 20 km define a donut of seismicity around the stress center where flexural bending is a maximum. The hole is interpreted as the soft center where the lithospheric plate is broken. Kilauea's deep conduit is seismically active because it is in the ring of maximum bending. A simplified two-dimensional stress model for a bending slab with a load at one end yields stress orientations that agree with earthquake stress axes and radial P axes below the neutral plane. A previous inversion of deep Hawaiian focal mechanisms found a circular solution around the stress center that agrees with the model. For horizontal faults, the shear stress within the bending slab matches the slip in the deep Kilauea seismic zone and enhances outward slip of active flanks.

Lithospheric flexure under the Hawaiian volcanic load: Internal stresses and a broken plate revealed by earthquakes

USGS Publications Warehouse

Klein, Fred W.

2016-01-01

Several lines of earthquake evidence indicate that the lithospheric plate is broken under the load of the island of Hawai`i, where the geometry of the lithosphere is circular with a central depression. The plate bends concave downward surrounding a stress-free hole, rather than bending concave upward as with past assumptions. Earthquake focal mechanisms show that the center of load stress and the weak hole is between the summits of Mauna Loa and Mauna Kea where the load is greatest. The earthquake gap at 21 km depth coincides with the predicted neutral plane of flexure where horizontal stress changes sign. Focal mechanism P axes below the neutral plane display a striking radial pattern pointing to the stress center. Earthquakes above the neutral plane in the north part of the island have opposite stress patterns; T axes tend to be radial. The M6.2 Honomu and M6.7 Kiholo main shocks (both at 39 km depth) are below the neutral plane and show radial compression, and the M6.0 Kiholo aftershock above the neutral plane has tangential compression. Earthquakes deeper than 20 km define a donut of seismicity around the stress center where flexural bending is a maximum. The hole is interpreted as the soft center where the lithospheric plate is broken. Kilauea's deep conduit is seismically active because it is in the ring of maximum bending. A simplified two-dimensional stress model for a bending slab with a load at one end yields stress orientations that agree with earthquake stress axes and radial P axes below the neutral plane. A previous inversion of deep Hawaiian focal mechanisms found a circular solution around the stress center that agrees with the model. For horizontal faults, the shear stress within the bending slab matches the slip in the deep Kilauea seismic zone and enhances outward slip of active flanks.

Ab initio study of the neutral and anionic alkali and alkaline earth hydroxides: Electronic structure and prospects for sympathetic cooling of OH−

PubMed Central

2017-01-01

We have performed a systematic ab initio study on alkali and alkaline earth hydroxide neutral (MOH) and anionic (MOH−) species where M = Li, Na, K, Rb, Cs or Be, Mg, Ca, Sr, Ba. The CCSD(T) method with extended basis sets and Dirac-Fock relativistic effective core potentials for the heavier atoms has been used to study their equilibrium geometries, interaction energies, electron affinities, electric dipole moment, and potential energy surfaces. All neutral and anionic species exhibit a linear shape with the exception of BeOH, BeOH−, and MgOH−, for which the equilibrium structure is found to be bent. Our analysis shows that the alkaline earth hydroxide anions are valence-bound whereas the alkali hydroxide anions are dipole bound. In the context of sympathetic cooling of OH− by collision with ultracold alkali and alkaline earth atoms, we investigate the 2D MOH− potential energy surfaces and the associative detachment reaction M + OH→− MOH + e−, which is the only energetically allowed reactive channel in the cold regime. We discuss the implication for the sympathetic cooling of OH− and conclude that Li and K are the best candidates for an ultracold buffer gas. PMID:28527437

The phase-space dependence of fast-ion interaction with tearing modes

DOE PAGES

Heidbrink, William W.; Bardoczi, Laszlo; Collins, Cami S.; ...

2018-03-19

Modulation of various neutral beam sources probes the interaction of fast ions with tearing modes (TM) in the DIII-D tokamak. As measured by electron cyclotron emission, the (m,n) = (2,1) tearing modes have an island width of ~8 cm and change phase 180 at the q = 2 surface. (Here, m is the poloidal mode number and n is the toroidal mode number.) Deuterium neutral beam injection by six sources with differing injection geometries produces the fast ions. To study the interaction in different parts of phase space, on successive discharges, one of the six sources is modulated at 20more » Hz to populate different fast-ion orbits. The modulation only changes the island width by a few millimeters, implying that any fast-ion effect on mode stability is below detection limits. When compared to the expected signals in the absence of TM-induced transport, both the average and modulated neutron signals deviate, implying that fast-ion transport occurs in much of phase space. Fast-ion D-α (FIDA) measurements detect reductions in signal at wavelengths that are sensitive to counter-passing ions. Neutral particle analyzer data imply poor confinement of trapped fast ions. Lastly, calculations of the expected fast-ion transport that use measured TM properties successfully reproduce the data.« less

The phase-space dependence of fast-ion interaction with tearing modes

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

Heidbrink, William W.; Bardoczi, Laszlo; Collins, Cami S.

Modulation of various neutral beam sources probes the interaction of fast ions with tearing modes (TM) in the DIII-D tokamak. As measured by electron cyclotron emission, the (m,n) = (2,1) tearing modes have an island width of ~8 cm and change phase 180 at the q = 2 surface. (Here, m is the poloidal mode number and n is the toroidal mode number.) Deuterium neutral beam injection by six sources with differing injection geometries produces the fast ions. To study the interaction in different parts of phase space, on successive discharges, one of the six sources is modulated at 20more » Hz to populate different fast-ion orbits. The modulation only changes the island width by a few millimeters, implying that any fast-ion effect on mode stability is below detection limits. When compared to the expected signals in the absence of TM-induced transport, both the average and modulated neutron signals deviate, implying that fast-ion transport occurs in much of phase space. Fast-ion D-α (FIDA) measurements detect reductions in signal at wavelengths that are sensitive to counter-passing ions. Neutral particle analyzer data imply poor confinement of trapped fast ions. Lastly, calculations of the expected fast-ion transport that use measured TM properties successfully reproduce the data.« less

Benzonitrile: Electron affinity, excited states, and anion solvation

NASA Astrophysics Data System (ADS)

Dixon, Andrew R.; Khuseynov, Dmitry; Sanov, Andrei

2015-10-01

We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X ˜ 1 A 1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron affinity (EA) of benzonitrile. The EA of the lowest excited electronic state of benzonitrile, a ˜ 3 A 1 , is determined as 3.41 ± 0.01 eV, corresponding to a 3.35 eV lower bound for the singlet-triplet splitting. The next excited state, the open-shell singlet A ˜ 1 A 1 , is found about an electron-volt above the triplet, with a VDE of 4.45 ± 0.01 eV. These results are in good agreement with ab initio calculations for neutral benzonitrile and its valence anion but do not preclude the existence of a dipole-bound state of similar energy and geometry. The step-wise and cumulative solvation energies of benzonitrile anions by several types of species were determined, including homo-molecular solvation by benzonitrile, hydration by 1-3 waters, oxygenation by 1-3 oxygen molecules, and mixed solvation by various combinations of O2, H2O, and benzonitrile. The plausible structures of the dimer anion of benzonitrile were examined using density functional theory and compared to the experimental observations. It is predicted that the dimer anion favors a stacked geometry capitalizing on the π-π interactions between the two partially charged benzonitrile moieties.

Fission gas in thoria

NASA Astrophysics Data System (ADS)

Kuganathan, Navaratnarajah; Ghosh, Partha S.; Galvin, Conor O. T.; Arya, Ashok K.; Dutta, Bijon K.; Dey, Gautam K.; Grimes, Robin W.

2017-03-01

The fission gases Xe and Kr, formed during normal reactor operation, are known to degrade fuel performance, particularly at high burn-up. Using first-principles density functional theory together with a dispersion correction (DFT + D), in ThO2 we calculate the energetics of neutral and charged point defects, the di-vacancy (DV), different neutral tri-vacancies (NTV), the charged tetravacancy (CTV) defect cluster geometries and their interaction with Xe and Kr. The most favourable incorporation point defect site for Xe or Kr in defective ThO2 is the fully charged thorium vacancy. The lowest energy NTV in larger supercells of ThO2 is NTV3, however, a single Xe atom is most stable when accommodated within a NTV1. The di-vacancy (DV) is a significantly less favoured incorporation site than the NTV1 but the CTV offers about the same incorporation energy. Incorporation of a second gas atom in a NTV is a high energy process and more unfavourable than accommodation within an existing Th vacancy. The bi-NTV (BNTV) cluster geometry studied will accommodate one or two gas atoms with low incorporation energies but the addition of a third gas atom incurs a high energy penalty. The tri-NTV cluster (TNTV) forms a larger space which accommodates three gas atoms but again there is a penalty to accommodate a fourth gas atom. By considering the energy to form the defect sites, solution energies were generated showing that in ThO2-x the most favourable solution equilibrium site is the NTV1 while in ThO2 it is the DV.

BUMPERII - DESIGN ANALYSIS CODE FOR OPTIMIZING SPACECRAFT SHIELDING AND WALL CONFIGURATION FOR ORBITAL DEBRIS AND METEOROID IMPACTS

NASA Technical Reports Server (NTRS)

Hill, S. A.

1994-01-01

BUMPERII is a modular program package employing a numerical solution technique to calculate a spacecraft's probability of no penetration (PNP) from man-made orbital debris or meteoroid impacts. The solution equation used to calculate the PNP is based on the Poisson distribution model for similar analysis of smaller craft, but reflects the more rigorous mathematical modeling of spacecraft geometry, orientation, and impact characteristics necessary for treatment of larger structures such as space station components. The technique considers the spacecraft surface in terms of a series of flat plate elements. It divides the threat environment into a number of finite cases, then evaluates each element of each threat. The code allows for impact shielding (shadowing) of one element by another in various configurations over the spacecraft exterior, and also allows for the effects of changing spacecraft flight orientation and attitude. Four main modules comprise the overall BUMPERII package: GEOMETRY, RESPONSE, SHIELD, and CONTOUR. The GEOMETRY module accepts user-generated finite element model (FEM) representations of the spacecraft geometry and creates geometry databases for both meteoroid and debris analysis. The GEOMETRY module expects input to be in either SUPERTAB Universal File Format or PATRAN Neutral File Format. The RESPONSE module creates wall penetration response databases, one for meteoroid analysis and one for debris analysis, for up to 100 unique wall configurations. This module also creates a file containing critical diameter as a function of impact velocity and impact angle for each wall configuration. The SHIELD module calculates the PNP for the modeled structure given exposure time, operating altitude, element ID ranges, and the data from the RESPONSE and GEOMETRY databases. The results appear in a summary file. SHIELD will also determine the effective area of the components and the overall model, and it can produce a data file containing the probability of penetration values per surface area for each element in the model. The SHIELD module writes this data file in either SUPERTAB Universal File Format or PATRAN Neutral File Format so threat contour plots can be generated as a post-processing feature of the FEM programs SUPERTAB and PATRAN. The CONTOUR module combines the functions of the RESPONSE module and most of the SHIELD module functions allowing determination of ranges of PNP's by looping over ranges of shield and/or wall thicknesses. A data file containing the PNP's for the corresponding shield and vessel wall thickness is produced. Users may perform sensitivity studies of two kinds. The effects of simple variations in orbital time, surface area, and flux may be analyzed by making changes to the terms in the equation representing the average number of penetrating particles per unit time in the PNP solution equation. The package analyzes other changes, including model environment, surface area, and configuration, by re-running the solution sequence with new GEOMETRY and RESPONSE data. BUMPERII can be run with no interactive output to the screen during execution. This can be particularly useful during batch runs. BUMPERII is written in FORTRAN 77 for DEC VAX series computers running under VMS, and was written for use with the finite-element model code SUPERTAB or PATRAN as both a pre-processor and a post-processor. Use of an alternate FEM code will require either development of a translator to change data format or modification of the GEOMETRY subroutine in BUMPERII. This program is available in DEC VAX BACKUP format on a 9-track 1600 BPI magnetic tape (standard distribution media) or on TK50 tape cartridge. The original BUMPER code was developed in 1988 with the BUMPERII revisions following in 1991 and 1992. SUPERTAB is a former name for I-DEAS. I-DEAS Finite Element Modeling is a trademark of Structural Dynamics Research Corporation. DEC, VAX, VMS and TK50 are trademarks of Digital Equipment Corporation.

Numerical study of the influence of surface reaction probabilities on reactive species in an rf atmospheric pressure plasma containing humidity

NASA Astrophysics Data System (ADS)

Schröter, Sandra; Gibson, Andrew R.; Kushner, Mark J.; Gans, Timo; O'Connell, Deborah

2018-01-01

The quantification and control of reactive species (RS) in atmospheric pressure plasmas (APPs) is of great interest for their technological applications, in particular in biomedicine. Of key importance in simulating the densities of these species are fundamental data on their production and destruction. In particular, data concerning particle-surface reaction probabilities in APPs are scarce, with most of these probabilities measured in low-pressure systems. In this work, the role of surface reaction probabilities, γ, of reactive neutral species (H, O and OH) on neutral particle densities in a He-H2O radio-frequency micro APP jet (COST-μ APPJ) are investigated using a global model. It is found that the choice of γ, particularly for low-mass species having large diffusivities, such as H, can change computed species densities significantly. The importance of γ even at elevated pressures offers potential for tailoring the RS composition of atmospheric pressure microplasmas by choosing different wall materials or plasma geometries.

Osmotically Induced Reversible Transitions in Lipid-DNA Mesophases

PubMed Central

Danino, Dganit; Kesselman, Ellina; Saper, Gadiel; Petrache, Horia I.; Harries, Daniel

2009-01-01

We follow the effect of osmotic pressure on isoelectric complexes that self-assemble from mixtures of DNA and mixed neutral and cationic lipids. Using small angle x-ray diffraction and freeze-fracture cryo-electron microscopy, we find that lamellar complexes known to form in aqueous solutions can reversibly transition to hexagonal mesophases under high enough osmotic stress exerted by adding a neutral polymer. Using molecular spacings derived from x-ray diffraction, we estimate the reversible osmotic pressure-volume (Π-V) work needed to induce this transition. We find that the transition free energy is comparable to the work required to elastically bend lipid layers around DNA. Consistent with this, the required work is significantly lowered by an addition of hexanol, which is known to soften lipid bilayers. Our findings not only help to resolve the free-energy contributions associated with lipid-DNA complex formation, but they also demonstrate the importance that osmotic stress can have to the macromolecular phase geometry in realistic biological environments. PMID:19348739

Additional extensions to the NASCAP computer code, volume 3

NASA Technical Reports Server (NTRS)

Mandell, M. J.; Cooke, D. L.

1981-01-01

The ION computer code is designed to calculate charge exchange ion densities, electric potentials, plasma temperatures, and current densities external to a neutralized ion engine in R-Z geometry. The present version assumes the beam ion current and density to be known and specified, and the neutralizing electrons to originate from a hot-wire ring surrounding the beam orifice. The plasma is treated as being resistive, with an electron relaxation time comparable to the plasma frequency. Together with the thermal and electrical boundary conditions described below and other straightforward engine parameters, these assumptions suffice to determine the required quantities. The ION code, written in ASCII FORTRAN for UNIVAC 1100 series computers, is designed to be run interactively, although it can also be run in batch mode. The input is free-format, and the output is mainly graphical, using the machine-independent graphics developed for the NASCAP code. The executive routine calls the code's major subroutines in user-specified order, and the code allows great latitude for restart and parameter change.

Development Of A Parallel Performance Model For The THOR Neutral Particle Transport Code

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

Yessayan, Raffi; Azmy, Yousry; Schunert, Sebastian

The THOR neutral particle transport code enables simulation of complex geometries for various problems from reactor simulations to nuclear non-proliferation. It is undergoing a thorough V&V requiring computational efficiency. This has motivated various improvements including angular parallelization, outer iteration acceleration, and development of peripheral tools. For guiding future improvements to the code’s efficiency, better characterization of its parallel performance is useful. A parallel performance model (PPM) can be used to evaluate the benefits of modifications and to identify performance bottlenecks. Using INL’s Falcon HPC, the PPM development incorporates an evaluation of network communication behavior over heterogeneous links and a functionalmore » characterization of the per-cell/angle/group runtime of each major code component. After evaluating several possible sources of variability, this resulted in a communication model and a parallel portion model. The former’s accuracy is bounded by the variability of communication on Falcon while the latter has an error on the order of 1%.« less

Robust quantum logic in neutral atoms via adiabatic Rydberg dressing

DOE PAGES

Keating, Tyler; Cook, Robert L.; Hankin, Aaron M.; ...

2015-01-28

We study a scheme for implementing a controlled-Z (CZ) gate between two neutral-atom qubits based on the Rydberg blockade mechanism in a manner that is robust to errors caused by atomic motion. By employing adiabatic dressing of the ground electronic state, we can protect the gate from decoherence due to random phase errors that typically arise because of atomic thermal motion. In addition, the adiabatic protocol allows for a Doppler-free configuration that involves counterpropagating lasers in a σ +/σ - orthogonal polarization geometry that further reduces motional errors due to Doppler shifts. The residual motional error is dominated by dipole-dipolemore » forces acting on doubly-excited Rydberg atoms when the blockade is imperfect. As a result, for reasonable parameters, with qubits encoded into the clock states of 133Cs, we predict that our protocol could produce a CZ gate in < 10 μs with error probability on the order of 10 -3.« less

Polarisation of the Balmer-α emission in crossed electric and magnetic fields

NASA Astrophysics Data System (ADS)

Thorman, Alex

2018-03-01

An analysis of the polarisation structure of the Balmer-α emission in the presence of electric and magnetic fields is presented, with an emphasis on motional Stark effect polarimetry for fusion plasma diagnostics. When the fields are orthogonal, as is the case for neutral heating beams injected into a magnetised plasma, some degeneracy remains in the Stark-Zeeman energy levels and the magnetic quantum number is not well defined. The polarisation structure from the degenerate states is underdetermined and therefore volatile to weaker interactions that resolve this degeneracy, a critical subtlety that has previously been overlooked. A perturbation theory analysis finds distinct polarisation structures for the σ emission that apply when the fine-structure and microscopic electric fields are considered. It is found that only the σ ± 1 polarisation orientation is sensitive to upper-state populations (which are non-statistically weighted for neutral beam injection into a target gas), but with appropriate viewing geometries and beam injection directions the effect can be made negligible.

Status of BOUT fluid turbulence code: improvements and verification

NASA Astrophysics Data System (ADS)

Umansky, M. V.; Lodestro, L. L.; Xu, X. Q.

2006-10-01

BOUT is an electromagnetic fluid turbulence code for tokamak edge plasma [1]. BOUT performs time integration of reduced Braginskii plasma fluid equations, using spatial discretization in realistic geometry and employing a standard ODE integration package PVODE. BOUT has been applied to several tokamak experiments and in some cases calculated spectra of turbulent fluctuations compared favorably to experimental data. On the other hand, the desire to understand better the code results and to gain more confidence in it motivated investing effort in rigorous verification of BOUT. Parallel to the testing the code underwent substantial modification, mainly to improve its readability and tractability of physical terms, with some algorithmic improvements as well. In the verification process, a series of linear and nonlinear test problems was applied to BOUT, targeting different subgroups of physical terms. The tests include reproducing basic electrostatic and electromagnetic plasma modes in simplified geometry, axisymmetric benchmarks against the 2D edge code UEDGE in real divertor geometry, and neutral fluid benchmarks against the hydrodynamic code LCPFCT. After completion of the testing, the new version of the code is being applied to actual tokamak edge turbulence problems, and the results will be presented. [1] X. Q. Xu et al., Contr. Plas. Phys., 36,158 (1998). *Work performed for USDOE by Univ. Calif. LLNL under contract W-7405-ENG-48.

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

Vahala, G.; Tracy, E.

During the past year, the authors have concentrated on (1) divertor physics, (2) thermo-lattice Boltzmann (TLBE) approach to turbulence, and (3) phase space techniques in gyro-resonance problems in collaboration with Dieter Sigmar (MIT), Sergei Krasheninnikov (MIT), Linda Vahala (ODU), Joseph Morrison (AS and M/NASA-Langley), Pavol Pavlo and Josef Preinhaelter (institute of Plasma Physics, Czech Academy of Sciences) and Allan Kaufman (LBL/U.C.Berkeley). Using a 2-equation compressible closure model with a 2D mean flow, the authors are investigating the effects of 3D neutral turbulence on reducing the heat load to the divertor plate by various toroidal cavity geometries. These studies are beingmore » extended to examine 3D mean flows. Thermal Lattice Boltzmann (TLBE) methods are being investigated to handle 3D turbulent flows in nontrivial geometries. It is planned to couple the TLBE collisional regime to the weakly collisional regime and so be able to tackle divertor physics. In the application of phase space techniques to minority-ion RF heating, resonance heating is treated as a multi-stage process. A generalization of the Case-van Kampen analysis is presented for multi-dimensional non-uniform plasmas. Effects such as particle trapping and the ray propagation dynamics in tokamak geometry can now be handled using Weyl calculus.« less

Investigation of flowfields found in typical combustor geometries

NASA Technical Reports Server (NTRS)

Lilley, D. G.

1985-01-01

Activities undertaken during the entire course of research are summarized. Studies were concerned with experimental and theoretical research on 2-D axisymmetric geometries under low speed nonreacting, turbulent, swirling flow conditions typical of gas turbine and ramjet combustion chambers. They included recirculation zone characterization, time-mean and turbulence simulation in swirling recirculating flow, sudden and gradual expansion flowfields, and furher complexities and parameter influences. The study included the investigation of: a complete range of swirl strengths; swirler performance; downstream contraction nozzle sizes and locations; expansion ratios; and inlet side-wall angles. Their individual and combined effects on the test section flowfield were observed, measured and characterized. Experimental methods included flow visualization (with smoke and neutrally-buoyant helium-filled soap bubbles), five-hole pitot probe time-mean velocity field measurements, and single-, double-, and triple-wire hot-wire anemometry measurements of time-mean velocities, normal and shear Reynolds sresses. Computational methods included development of the STARPIC code from the primitive-variable TEACH computer code, and its use in flowfield prediction and turbulence model development.

Dissociative Ionization of Benzene by Electron Impact

NASA Technical Reports Server (NTRS)

Huo, Winifred; Dateo, Christopher; Kwak, Dochan (Technical Monitor)

2002-01-01

We report a theoretical study of the dissociative ionization (DI) of benzene from the low-lying ionization channels. Our approach makes use of the fact that electron motion is much faster than nuclear motion and DI is treated as a two-step process. The first step is electron-impact ionization resulting in an ion with the same nuclear geometry as the neutral molecule. In the second step the nuclei relax from the initial geometry and undergo unimolecular dissociation. For the ionization process we use the improved binary-encounter dipole (iBED) model. For the unimolecular dissociation step, we study the steepest descent reaction path to the minimum of the ion potential energy surface. The path is used to analyze the probability of unimolecular dissociation and to determine the product distributions. Our analysis of the dissociation products and the thresholds of the productions are compared with the result dissociative photoionization measurements of Feng et al. The partial oscillator strengths from Feng et al. are then used in the iBED cross section calculations.

Simulations of Coulomb systems with slab geometry using an efficient 3D Ewald summation method

NASA Astrophysics Data System (ADS)

dos Santos, Alexandre P.; Girotto, Matheus; Levin, Yan

2016-04-01

We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged walls from the electrostatic potential of electrolyte. The electric field produced by the 3d periodic images of the walls is constant inside the simulation cell, with the field produced by the transverse images of the charged plates canceling out. The non-neutral confined electrolyte in an external potential can be simulated using 3d Ewald summation with a suitable renormalization of the electrostatic energy, to remove a divergence, and a correction that accounts for the conditional convergence of the resulting lattice sum. The new algorithm is at least an order of magnitude more rapid than the usual simulation methods for the slab geometry and can be further sped up by adopting a particle-particle particle-mesh approach.

Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning.

PubMed

Fletcher, Timothy L; Popelier, Paul L A

2016-06-14

A machine learning method called kriging is applied to the set of all 20 naturally occurring amino acids. Kriging models are built that predict electrostatic multipole moments for all topological atoms in any amino acid based on molecular geometry only. These models then predict molecular electrostatic interaction energies. On the basis of 200 unseen test geometries for each amino acid, no amino acid shows a mean prediction error above 5.3 kJ mol(-1), while the lowest error observed is 2.8 kJ mol(-1). The mean error across the entire set is only 4.2 kJ mol(-1) (or 1 kcal mol(-1)). Charged systems are created by protonating or deprotonating selected amino acids, and these show no significant deviation in prediction error over their neutral counterparts. Similarly, the proposed methodology can also handle amino acids with aromatic side chains, without the need for modification. Thus, we present a generic method capable of accurately capturing multipolar polarizable electrostatics in amino acids.

A mixed valence zinc dithiolene system with spectator metal and reactor ligands.

PubMed

Ratvasky, Stephen C; Mogesa, Benjamin; van Stipdonk, Michael J; Basu, Partha

2016-08-16

Neutral complexes of zinc with N,N'-diisopropylpiperazine-2,3-dithione ( i Pr 2 Dt 0 ) and N,N'-dimethylpiperazine-2,3-dithione (Me 2 Dt 0 ) with chloride or maleonitriledithiolate (mnt 2- ) as coligands have been synthesized and characterized. The molecular structures of these zinc complexes have been determined using single crystal X-ray diffractometry. Complexes recrystallize in monoclinic P type systems with zinc adopting a distorted tetrahedral geometry. Two zinc complexes with mixed-valent dithiolene ligands exhibit ligand-to-ligand charge transfer bands. Optimized geometries, molecular vibrations and electronic structures of charge-transfer complexes were calculated using density functional theory (B3LYP/6-311G+(d,p) level). Redox orbitals are shown to be almost exclusively ligand in nature, with a HOMO based heavily on the electron-rich maleonitriledithiolate ligand, and a LUMO comprised mostly of the electron-deficient dithione ligand. Charge transfer is thus believed to proceed from dithiolate HOMO to dithione LUMO, showing ligand-to-ligand redox interplay across a d 10 metal.

Magnetic mirror effect in a cylindrical Hall thruster

NASA Astrophysics Data System (ADS)

Jiang, Yiwei; Tang, Haibin; Ren, Junxue; Li, Min; Cao, Jinbin

2018-01-01

For cylindrical Hall thrusters, the magnetic field geometry is totally different from that in conventional Hall thrusters. In this study, we investigate the magnetic mirror effect in a fully cylindrical Hall thruster by changing the number of iron rings (0-5), which surround the discharge channel wall. The plasma properties inside the discharge channel and plume area are simulated with a self-developed PIC-MCC code. The numerical results show significant influence of magnetic geometry on the electron confinement. With the number of rings increasing above three, the near-wall electron density gap is reduced, indicating the suppression of neutral gas leakage. The electron temperature inside the discharge channel reaches its peak (38.4 eV) when the magnetic mirror is strongest. It is also found that the thruster performance has strong relations with the magnetic mirror as the propellant utilisation efficiency reaches the maximum (1.18) at the biggest magnetic mirror ratio. Also, the optimal magnetic mirror improves the multi-charged ion dynamics, including the ion production and propellant utilisation efficiency.

Numerical and analytical studies of critical radius in spherical and cylindrical geometries for corona discharge in air and CO2-rich environments

NASA Astrophysics Data System (ADS)

Engle, J. A.; Riousset, J. A.

2016-12-01

In order to determine the most effective geometry of a lightning rod, one must first understand the physical difference between their current designs. Benjamin Franklin's original theory of sharp tipped rods suggests an increase of local electric field, while Moore et al.'s (2000) studies of rounded tips evince an increased probability of strike (Moore et al., 2000; Gibson et al., 2009).In this analysis, the plasma discharge is produced between two electrodes with a high potential difference, resulting in ionization of the neutral gas particle. This process, when done at low current and low temperature can create a corona discharges, which can be observed as a luminescent emission. The Cartesian geometry known as Paschen, or Townsend, theory is particularly well suited to model experimental laboratory scenario, however, it is limited in its applicability to lightning rods. Franklin's sharp tip and Moore et al.'s (2000) rounded tip fundamentally differ in the radius of curvature of the upper end of the rod. As a first approximation, the rod can be modelled as an equipotential conducting sphere above the ground. Hence, we expand the classic Cartesian geometry into spherical and cylindrical geometries. In this work we explore the effects of shifting from the classical parallel plate analysis to spherical and cylindrical geometries more adapted for studies of lightning rods or power lines. Utilizing Townsend's equation for corona discharge, we estimate a critical radius and minimum breakdown voltage that allows ionization of the air around an electrode. Additionally, we explore the influence of the gas in which the discharge develops. We use BOLSIG+, a numerical solver for the Boltzmann equation, to calculate Townsend coefficients for CO2-rich atmospheric conditions. This allows us to expand the scope of this study to other planetary bodies such as Mars (Hagelaar, 2005). We solve the problem both numerically and analytically to present simplified formulas per each geometry and gas mixture. The development of a numerical framework will ultimately let us test the influence of additional parameters such as background ionization, initiation criterion, and charge conservation on the values of the critical radius and minimum breakdown voltage.

Observation of Beam-driven Modes during Neutral Beam Heating on the National Spherical Torus Experiment

NASA Astrophysics Data System (ADS)

Fredrickson, E. D.

2001-10-01

Multiple, coherent modes at frequencies up to the deuterium ion cyclotron frequency are observed during neutral beam injection heating of the National Spherical Torus Experiment (NSTX). NSTX plasmas are heated with up to 5 MW of deuterium neutral beam injection (NBI) power at a full energy of 80 kV. This gives a neutral beam ion velocity of ≈ 2.8 x 10^6 m/s, which is ≈ 3 V_Alfvén. The modes are seen in the frequency range of ≈ 0.4 MHz to ≈ 2.5 MHz. They are the first experimental observation of compressional Alfvén eigenmodes (CAE). The modes are excited by a resonant interaction with the non-Maxwellian, anisotropic ion distribution of the energetic beam ions and localized in an effective potential well of the form (m/r)^2 - (ω/V_Alfvén)^2. The resonance condition for the beam ions is approximately ω \\cal L ω_ci k_allel V_fast = 0, and the ``bump-on-tail" is in the perpendicular energy distribution resulting from the injection geometry (R_tan=50-70 cm, R_0=85 cm) and large orbit size (B_T=0.3-0.45 T, a=68 cm) for the beam ions. The modes are predicted to be localized on the low field side of the plasma, towards the plasma edge.(S.M. Mahajon , D.W. Ross, Phys. Fluids 26 (1983) 2561.)(B. Coppi, S. Cowley, R. Kulsrud, P. Detragiache, and F. Pegoraro, Phys. Fluids 29, (1986) 4060.)(Gorelenkov N.N., Cheng C.Z., Nucl. Fusion 35, (1995), pp 1743-1752.) The parametric scaling of the mode frequency with density and magnetic field is consistent with Alfvénic modes. The complex structure of the multiple frequency peaks is qualitatively consistent with predictions of CAE mode theories, although to date the modeling has been done in a simple geometry. There has been no observation of enhanced beam ion loss associated with the mode activity. Rather the presence of the modes is suspected to enhance the transfer of energy from the fast ions to the thermal ions or electrons. The drive for the mode is relatively strong, γ/ω ≈ 0.1 - 0.5 %, and the wave damping is thought to be electron Landau damping or stochastic damping on the thermal ions.(D. Gates, R. White, (submitted to Phys. Rev. Lett. May 2001).)

Origin of the Absorption Band of Bromophenol Blue in Acidic and Basic pH: Insight from a Combined Molecular Dynamics and TD-DFT/MM Study.

PubMed

Chattopadhyaya, M; Murugan, N Arul; Rinkevicius, Zilvinas

2016-09-15

We study the linear and nonlinear optical properties of a well-known acid-base indicator, bromophenol blue (BPB), in aqueous solution by employing static and integrated approaches. In the static approach, optical properties have been calculated using time-dependent density functional theory (TD-DFT) on the fully relaxed geometries of the neutral and different unprotonated forms of BPB. Moreover, both closed and open forms of BPB were considered. In the integrated approach, the optical properties have been computed over many snapshots extracted from molecular dynamics simulation using a hybrid time-dependent density functional theory/molecular mechanics approach. The static approach suggests closed neutral ⇒ anionic interconversion as the dominant mechanism for the red shift in the absorption spectra of BPB due to a change from acidic to basic pH. It is found by employing an integrated approach that the two interconversions, namely open neutral ⇒ anionic and open neutral ⇒ dianionic, can contribute to the pH-dependent shift in the absorption spectra of BPB. Even though both static and integrated approaches reproduce the pH-dependent red shift in the absorption spectra of BPB, the latter one is suitable to determine both the spectra and spectral broadening. Finally, the computed static first hyperpolarizability for various protonated and deprotonated forms of BPB reveals that this molecule can be used as a nonlinear optical probe for pH sensing in addition to its highly exploited use as an optical probe.

Ground and excited states of vanadium hydroxide isomers and their cations, VOH0,+ and HVO0,+

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Harrison, James F.; Hunt, Katharine L. C.

2013-03-01

Employing correlation consistent basis sets of quadruple-zeta quality and applying both multireference configuration interaction and single-reference coupled cluster methodologies, we studied the electronic and geometrical structure of the [V,O,H]0,+ species. The electronic structure of HVO0,+ is explained by considering a hydrogen atom approaching VO0,+, while VOH0,+ molecules are viewed in terms of the interaction of V+,2+ with OH-. The potential energy curves for H-VO0,+ and V0,+-OH have been constructed as functions of the distance between the interacting subunits, and the potential energy curves have also been determined as functions of the H-V-O angle. For the stationary points that we have located, we report energies, geometries, harmonic frequencies, and dipole moments. We find that the most stable bent HVO0,+ structure is lower in energy than any of the linear HVO0,+ structures. Similarly, the most stable state of bent VOH is lower in energy than the linear structures, but linear VOH+ is lower in energy than bent VOH+. The global minimum on the potential energy surface for the neutral species is the tilde{X}^3A″ state of bent HVO, although the tilde{X}^5A″ state of bent VOH is less than 5 kcal/mol higher in energy. The global minimum on the potential surface for the cation is the tilde{X}^4Σ ^- state of linear VOH+, with bent VOH+ and bent HVO+ both more than 10 kcal/mol higher in energy. For the neutral species, the bent geometries exhibit significantly higher dipole moments than the linear structures.

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

Liu, D., E-mail: deyongl@uci.edu; Heidbrink, W. W.; Hao, G. Z.

A compact and multi-view solid state neutral particle analyzer (SSNPA) diagnostic based on silicon photodiode arrays has been successfully tested on the National Spherical Torus Experiment-Upgrade. The SSNPA diagnostic provides spatially, temporally, and pitch-angle resolved measurements of fast-ion distribution by detecting fast neutral flux resulting from the charge exchange (CX) reactions. The system consists of three 16-channel subsystems: t-SSNPA viewing the plasma mid-radius and neutral beam (NB) line #2 tangentially, r-SSNPA viewing the plasma core and NB line #1 radially, and p-SSNPA with no intersection with any NB lines. Due to the setup geometry, the active CX signals of t-SSNPAmore » and r-SSNPA are mainly sensitive to passing and trapped particles, respectively. In addition, both t-SSNPA and r-SSNPA utilize three vertically stacked arrays with different filter thicknesses to obtain coarse energy information. The experimental data show that all channels are operational. The signal to noise ratio is typically larger than 10, and the main noise is x-ray induced signal. The active and passive CX signals are clearly observed on t-SSNPA and r-SSNPA during NB modulation. The SSNPA data also indicate significant losses of passing particles during sawteeth, while trapped particles are weakly affected. Fluctuations up to 120 kHz have been observed on SSNPA, and they are strongly correlated with magnetohydrodynamics instabilities.« less

Analyses on the geometrical structure of magnetic field in the current sheet based on cluster measurements

NASA Astrophysics Data System (ADS)

Shen, C.; Li, X.; Dunlop, M.; Liu, Z. X.; Balogh, A.; Baker, D. N.; Hapgood, M.; Wang, X.

2003-05-01

The geometrical structure of the magnetic field is a critical character in the magnetospheric dynamics. Using the magnetic field data measured by the Cluster constellation satellites, the geometrical structure including the curvature radius, directions of curvature, and normal of the osculating planes of the magnetic field lines within the current sheet/neutral sheet have been investigated. The results are (1) Inside of the tail neutral sheet (NS), the curvature of magnetic field lines points towards Earth, the normal of the osculating plane points duskward, and the characteristic half width (or the minimum curvature radius) of the neutral sheet is generally less than 2 RE, for many cases less than 1600 km. (2) Outside of the neutral sheet, the curvature of magnetic field lines pointed northward (southward) at the north (south) side of NS, the normal of the osculating plane points dawnward, and the curvature radius is about 5 RE ˜ 10 RE. (3) Thin NS, where the magnetic field lines have the minimum of the curvature radius less than 0.25 RE, may appear at all the local time between LT 20 hours and 4 hours, but thin NS occurs more frequently near to midnight than that at the dawnside and duskside. (4) The size of the NS is dependent on substorm phases. Generally, the NS is thin during the growth and expansion phases and grows thick during the recovery phase. (5) For the one-dimensional NS, the half thickness and flapping velocity of the NS could be quantitatively determined. Therefore the differential geometry analyses based on Cluster 4-point magnetic measurements open a window for visioning the three-dimensional static and dynamic magnetic field structure of geomagnetosphere.

Local shear instabilities in weakly ionized, weakly magnetized disks

NASA Technical Reports Server (NTRS)

Blaes, Omer M.; Balbus, Steven A.

1994-01-01

We extend the analysis of axisymmetric magnetic shear instabilities from ideal magnetohydrodynamic (MHD) flows to weakly ionized plasmas with coupling between ions and neutrals caused by collisions, ionization, and recombination. As part of the analysis, we derive the single-fluid MHD dispersion relation without invoking the Boussinesq approximation. This work expands the range of applications of these instabilities from fully ionized accretion disks to molecular disks in galaxies and, with somewhat more uncertainty, to protostellar disks. Instability generally requires the angular velocity to decrease outward, the magnetic field strengths to be subthermal, and the ions and neutrals to be sufficiently well coupled. If ionization and recombination processes can be neglected on an orbital timescale, adequate coupling is achieved when the collision frequency of a given neutral with the ions exceeds the local epicyclic freqency. When ionization equilibrium is maintained on an orbital timescale, a new feature is present in the disk dynamics: in contrast to a single-fluid system, subthermal azimuthal fields can affect the axisymmetric stability of weakly ionized two-fluid systems. We discuss the underlying causes for this behavior. Azimuthal fields tend to be stabilizing under these circumstances, and good coupling between the neutrals and ions requires the collision frequency to exceed the epicyclic frequency by a potentially large secant factor related to the magnetic field geometry. When the instability is present, subthermal azimuthal fields may also reduce the growth rate unless the collision frequency is high, but this is important only if the field strengths are very subthermal and/or the azimuthal field is the dominant field component. We briefly discuss our results in the context of the Galactic center circumnuclear disk, and suggest that the shear instability might be present there, and be responsible for the observed turbulent motions.

Stochastic multicomponent reactive transport analysis of low quality drainage release from waste rock piles: Controls of the spatial distribution of acid generating and neutralizing minerals

NASA Astrophysics Data System (ADS)

Pedretti, Daniele; Mayer, K. Ulrich; Beckie, Roger D.

2017-06-01

In mining environmental applications, it is important to assess water quality from waste rock piles (WRPs) and estimate the likelihood of acid rock drainage (ARD) over time. The mineralogical heterogeneity of WRPs is a source of uncertainty in this assessment, undermining the reliability of traditional bulk indicators used in the industry. We focused in this work on the bulk neutralizing potential ratio (NPR), which is defined as the ratio of the content of non-acid-generating minerals (typically reactive carbonates such as calcite) to the content of potentially acid-generating minerals (typically sulfides such as pyrite). We used a streamtube-based Monte-Carlo method to show why and to what extent bulk NPR can be a poor indicator of ARD occurrence. We simulated ensembles of WRPs identical in their geometry and bulk NPR, which only differed in their initial distribution of the acid generating and acid neutralizing minerals that control NPR. All models simulated the same principal acid-producing, acid-neutralizing and secondary mineral forming processes. We show that small differences in the distribution of local NPR values or the number of flow paths that generate acidity strongly influence drainage pH. The results indicate that the likelihood of ARD (epitomized by the probability of occurrence of pH< 4 in a mixing boundary) within the first 100 years can be as high as 75% for a NPR = 2 and 40% for NPR = 4. The latter is traditionally considered as a ;universally safe; threshold to ensure non-acidic waters in practical applications. Our results suggest that new methods that explicitly account for mineralogical heterogeneity must be sought when computing effective (upscaled) NPR values at the scale of the piles.

Neutralizer Hollow Cathode Simulations and Comparisons with Ground Test Data

NASA Technical Reports Server (NTRS)

Mikellides, Ioannis G.; Snyder, John S.; Goebel, Dan M.; Katz, Ira; Herman, Daniel A.

2009-01-01

The fidelity of electric propulsion physics-based models depends largely on the validity of their predictions over a range of operating conditions and geometries. In general, increased complexity of the physics requires more extensive comparisons with laboratory data to identify the region(s) that lie outside the validity of the model assumptions and to quantify the uncertainties within its range of application. This paper presents numerical simulations of neutralizer hollow cathodes at various operating conditions and orifice sizes. The simulations were performed using a two-dimensional axisymmetric model that solves numerically a relatively extensive system of conservation laws for the partially ionized gas in these devices. A summary of the comparisons between simulation results and Langmuir probe measurements is provided. The model has also been employed to provide insight into recent ground test observations of the neutralizer cathode in NEXT. It is found that a likely cause of the observed keeper voltage drop is cathode orifice erosion. However, due to the small magnitude of this change, is approx. 0.5 V (less than 5% of the beginning-of-life value) over 10 khrs, and in light of the large uncertainties of the cathode material sputtering yield at low ion energies, other causes cannot be excluded. Preliminary simulations to understand transition to plume mode suggest that in the range of 3-5 sccm the existing 2-D model reproduces fairly well the rise of the keeper voltage in the NEXT neutralizer as observed in the laboratory. At lower flow rates the simulation produces oscillations in the keeper current and voltage that require prohibitively small time-steps to resolve with the existing algorithms.

Quantum, characterization and spectroscopic studies on Cu(II), Pd(II) and Pt(II) complexes of 1-(benzo[d]thiazol-2-yl)-3-phenylthiourea and its biological application as antimicrobial and antioxidant

NASA Astrophysics Data System (ADS)

Jambi, M. S.

2017-09-01

Divalent platinum, palladium and copper chelates of H2PhT have been isolated and identified. Their structures have been elucidated by partial elemental analyses, magnetic susceptibilities and spectroscopic estimations and additionally mass spectra. The FTIR and 1H NMR studies illustrated that H2PhT performs as mono-negative bi-dentate in Cu(II) and Pd(II) complexes while it behaves as neutral bi-dentate in both Pt(II) complexes. Both magnetic moments and spectral studies suggests a tetrahedral coordination geometry for [Cu(HPhT)(H2O)Cl] complex, a square planar geometry for both [Pd(HPhT)2] and [Pt(H2PhT)2Cl2] complexes and octahedral geometry for [Pt(H2PhT)2Cl2] complex. The molecular modeling are drawn and demonstrated both bond lengths and angles, chemical reactivity, MEP, NLO, Mulliken atomic charges, and binding energy (kcal/mol) for the investigated compounds. Theoretical infrared intensities and 1H NMR of H2PhT was computed utilizing DFT technique. An examination of the experimental and hypothetical spectra can be extremely valuable in making right assignments and analyzing the main chemical shift. DNA bioassay, antibacterial and antifungal activities of the investigated compounds have been determined.

Influence of the quantum dot geometry on p -shell transitions in differently charged quantum dots

NASA Astrophysics Data System (ADS)

Holtkemper, M.; Reiter, D. E.; Kuhn, T.

2018-02-01

Absorption spectra of neutral, negatively, and positively charged semiconductor quantum dots are studied theoretically. We provide an overview of the main energetic structure around the p -shell transitions, including the influence of nearby nominally dark states. Based on the envelope function approximation, we treat the four-band Luttinger theory as well as the direct and short-range exchange Coulomb interactions within a configuration interaction approach. The quantum dot confinement is approximated by an anisotropic harmonic potential. We present a detailed investigation of state mixing and correlations mediated by the individual interactions. Differences and similarities between the differently charged quantum dots are highlighted. Especially large differences between negatively and positively charged quantum dots become evident. We present a visualization of energetic shifts and state mixtures due to changes in size, in-plane asymmetry, and aspect ratio. Thereby we provide a better understanding of the experimentally hard to access question of quantum dot geometry effects. Our findings show a method to determine the in-plane asymmetry from photoluminescence excitation spectra. Furthermore, we supply basic knowledge for tailoring the strength of certain state mixtures or the energetic order of particular excited states via changes of the shape of the quantum dot. Such knowledge builds the basis to find the optimal QD geometry for possible applications and experiments using excited states.

Interaction of Boron Clusters with Oxygen: a DFT Study

NASA Astrophysics Data System (ADS)

Salavitabar, Kamron; Boggavarapu, Kiran; Kandalam, Anil

A controlled combustion involving aluminum nanoparticles has often been the focus of studies in the field of solid fuel propellants. However very little focus has been given to the study of boron nanoparticles in controlled combustion. In contrast to aluminum nanoclusters, boron nanoclusters (Bn) are known to exhibit a planar geometries even at the size of n = 19 - 20, and thus offer a greater surface area for interaction with oxygen. Earlier experimental studies have shown that boron nanoclusters exhibit different reactivity with oxygen depending on their size and charge. In this poster, we present our recent density functional theory based results, focusing on the reactivity patterns of neutral and negatively charged B5 cluster with On, where n = 1 - 5; and B6 cluster with On (n = 1 - 2). The effect of charge on the reactivity of boron cluster, variation in the stability of product clusters, i e., neutral and negatively charged B5On (n = 1 - 5) and B6On (n = 1 - 2) are also examined. Financial Support from West Chester University Foundation under FaStR grant is acknowledged.

Structural, electronic, vibrational and optical properties of Bin clusters

NASA Astrophysics Data System (ADS)

Liang, Dan; Shen, Wanting; Zhang, Chunfang; Lu, Pengfei; Wang, Shumin

2017-10-01

The neutral, anionic and cationic bismuth clusters with the size n up to 14 are investigated by using B3LYP functional within the regime of density functional theory and the LAN2DZ basis set. By analysis of the geometries of the Bin (n = 2-14) clusters, where cationic and anionic bismuth clusters are largely similar to those of neutral ones, a periodic effect by adding units with one to four atoms into smaller cluster to form larger cluster is drawn for the stable structures of bismuth clusters. An even-odd alteration is shown for the properties of the clusters, such as the calculated binding energies and dissociation energies, as well as frontier orbital energies, electron affinities, ionization energies. All the properties indicate that the Bi4 cluster is the most possible existence in bismuth-containing materials, which supports the most recent experiment. The orbital compositions, infrared and Raman activities and the ultraviolet absorption of the most possible tetramer bismuth cluster are given in detail to reveal the periodic tendency of adding bismuth atoms and the stability of tetramer bismuth cluster.

Study on copper phthalocyanine and perylene-based ambipolar organic light-emitting field-effect transistors produced using neutral beam deposition method

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

Kim, Dae-Kyu; Oh, Jeong-Do; Shin, Eun-Sol

2014-04-28

The neutral cluster beam deposition (NCBD) method has been applied to the production and characterization of ambipolar, heterojunction-based organic light-emitting field-effect transistors (OLEFETs) with a top-contact, multi-digitated, long-channel geometry. Organic thin films of n-type N,N′-ditridecylperylene-3,4,9,10-tetracarboxylic diimide and p-type copper phthalocyanine were successively deposited on the hydroxyl-free polymethyl-methacrylate (PMMA)-coated SiO{sub 2} dielectrics using the NCBD method. Characterization of the morphological and structural properties of the organic active layers was performed using atomic force microscopy and X-ray diffraction. Various device parameters such as hole- and electron-carrier mobilities, threshold voltages, and electroluminescence (EL) were derived from the fits of the observed current-voltage andmore » current-voltage-light emission characteristics of OLEFETs. The OLEFETs demonstrated good field-effect characteristics, well-balanced ambipolarity, and substantial EL under ambient conditions. The device performance, which is strongly correlated with the surface morphology and the structural properties of the organic active layers, is discussed along with the operating conduction mechanism.« less

Large scale atmospheric waves in the Venus mesosphere as seen by the VeRa Radio Science instrument on Venus Express

NASA Astrophysics Data System (ADS)

Tellmann, Silvia; Häusler, Bernd; Hinson, David P.; Tyler, G. Leonard; Andert, Thomas P.; Bird, Michael K.; Imamura, Takeshi; Pätzold, Martin; Remus, Stefan

2015-04-01

Atmospheric waves on all spatial scales play a crucial role in the redistribution of energy, momentum, and atmospheric constituent in planetary atmosphere and are thought to be involved in the development and maintenance of the atmospheric superrotation on Venus. The Venus Express Radio-Science Experiment VeRa sounded the Venus neutral atmosphere and ionosphere in Earth occultation geometry using the spacecraft radio subsystem at two coherent frequencies. Radial profiles of neutral number density, covering the altitude range 40-90 km, are then converted to vertical profiles of temperature and pressure, assuming hydrostatic equilibrium. The extensive VeRa data set enables us to study global scale atmospheric wave phenomena like thermal tides in the mesosphere and troposphere. A pronounced local time dependency of the temperature is found in the mesosphere at different altitude levels. Wave-2 structures dominate the low latitude range in the upper mesosphere while the higher latitudes show a strong wave-1 structure at the top of the cloud layer. The investigation of these wave structures provides valuable information about the energy transport in the atmosphere.

Moments applied in the manual assembly of space structures - Ease biomechanics results from STS-61B. [Experimental Assembly of Structures in EVA

NASA Technical Reports Server (NTRS)

Cousins, D.; Akin, D. L.

1989-01-01

Measurements of the level and pattern of moments applied in the manual assembly of a space structure were made in extravehicular activity (EVA) and neutral buoyancy simulation (NBS). The Experimental Assembly of Structures in EVA program included the repeated assembly of a 3.6 m tetrahedral truss structure in EVA on STS-61B after extensive neutral buoyancy crew training. The flight and training structures were of equivalent mass and geometry to allow a direct correlation between EVA and NBS performance. A stereo photographic motion camera system was used to reconstruct in three dimensions rotational movements of structural beams during assembly. Moments applied in these manual handling tasks were calculated on the basis of the reconstructed movements taking into account effects of inertia, drag and virtual mass. Applied moments of 2.0 Nm were typical for beam rotations in EVA. Corresponding applied moments in NBS were typically up to five times greater. Moments were applied as impulses separated by several seconds of coasting in both EVA and NBS. Decelerating impulses were only infrequently observed in NBS.

Ion related problems for the XLS ring

NASA Astrophysics Data System (ADS)

Bozoki, Eva S.; Halama, Henry

1991-10-01

The electron beam in a storage ring collides with the residual gas in the vacuum chamber. As a consequence, low velocity positive ions are produced and trapped in the potential well of the electron beam. They perform stable or unstable oscillations around the beam under the repetitive Coulomb force of the bunches. If not cleared, the captured ions can lead to partial or total neutralization of the beam, causing both a decrease of lifetime and a change in the vertical tunes as well as an increase in the tune spread. It can also cause coherent and incoherent transverse instabilities. An electrostatic clearing electrodes system was designed to keep the neutralization below a desired limit. The location and the geometry of the clearing electrodes as well as the applied clearing voltage is based on the study of the ion production rate, longitudinal velocity of ions in field-free regions and in the dipoles, beam self-electric field, beam potential, critical mass for ion capture in the bunched beam and the bounce frequencies of the ions, tune shift and pressure rise due to trapped ions.

Geometric isomerism in pentacoordinate Cu2+ complexes: equilibrium, kinetic, and density functional theory studies reveal the existence of equilibrium between square pyramidal and trigonal bipyramidal forms for a tren-derived ligand.

PubMed

Algarra, Andrés G; Basallote, Manuel G; Castillo, Carmen E; Clares, M Paz; Ferrer, Armando; García-España, Enrique; Llinares, José M; Máñez, M Angeles; Soriano, Conxa

2009-02-02

A ligand (L1) (bis(aminoethyl)[2-(4-quinolylmethyl)aminoethyl]amine) containing a 4-quinolylmethyl group attached to one of the terminal amino groups of tris(2-aminoethyl)amine (tren) has been prepared, and its protonation constants and stability constants for the formation of Cu(2+) complexes have been determined. Kinetic studies on the formation of Cu(2+) complexes in slightly acidic solutions and on the acid-promoted complex decomposition strongly suggest that the Cu(2+)-L1 complex exists in solution as a mixture of two species, one of them showing a trigonal bipyramidal (tbp) coordination environment with an absorption maximum at 890 nm in the electronic spectrum, and the other one being square pyramidal (sp) with a maximum at 660 nm. In acidic solution only a species with tbp geometry is formed, whereas in neutral and basic solutions a mixture of species with tbp and sp geometries is formed. The results of density functional theory (DFT) calculations indicate that these results can be rationalized by invoking the existence of an equilibrium of hydrolysis of the Cu-N bond with the amino group supporting the quinoline ring so that CuL1(2+) would be actually a mixture of tbp [CuL1(H(2)O)](2+) and sp [CuL1(H(2)O)(2)](2+). As there are many Cu(2+)-polyamine complexes with electronic spectra that show two overlapping bands at wavelengths close to those observed for the Cu(2+)-L1 complex, the existence of this kind of equilibrium between species with two different geometries can be quite common in the chemistry of these compounds. A correlation found between the position of the absorption maximum and the tau parameter measuring the distortion from the idealized tbp and sp geometries can be used to estimate the actual geometry in solution of this kind of complex.

Modeling electrochromic poly-dioxythiophene-containing materials through TDDFT.

PubMed

Wheeler, D L; Rainwater, L E; Green, A R; Tomlinson, A L

2017-08-02

A DFT/TDDFT model was developed to predict the chemical properties for three colored to nearly transmissive electrochromic polymers synthesized by the John Reynolds's group. Using a functional-basis set pairing of mPW1PBE/cc-PVDZ along with the conductor polarizable calculation model (CPCM), simulated neutral spectra showed a strong correlation to the experimental UV-Vis data where the largest absolute peak maximum difference was 14 nm. Frontier molecular orbitals, electronic transitions, and ground-state geometries of these systems were evaluated to provide further information about the oxidative process the polymers undergo. Here we report the first colorimetric model using this level of theory.

Energy distribution functions of kilovolt ions in a modified Penning discharge.

NASA Technical Reports Server (NTRS)

Roth, J. R.

1973-01-01

The distribution function of ion energy parallel to the magnetic field of a modified Penning discharge has been measured with a retarding potential energy analyzer. These ions escaped through one of the throats of the magnetic mirror geometry. Simultaneous measurements of the ion energy distribution function perpendicular to the magnetic field have been made with a charge-exchange neutral detector. The ion energy distribution functions are approximately Maxwellian, and the parallel and perpendicular kinetic temperatures are equal within experimental error. These results suggest that turbulent processes previously observed in this discharge Maxwellianize the velocity distribution along a radius in velocity space, and result in an isotropic energy distribution.

Energy distribution functions of kilovolt ions in a modified Penning discharge.

NASA Technical Reports Server (NTRS)

Roth, J. R.

1972-01-01

The distribution function of ion energy parallel to the magnetic field of a modified Penning discharge has been measured with a retarding potential energy analyzer. These ions escaped through one of the throats of the magnetic mirror geometry. Simultaneous measurements of the ion energy distribution function perpendicular to the magnetic field have been made with a charge-exchange neutral detector. The ion energy distribution functions are approximately Maxwellian, and the parallel and perpendicular kinetic temperatures are equal within experimental error. These results suggest that turbulent processes previously observed in this discharge Maxwellianize the velocity distribution along a radius in velocity space, and result in an isotropic energy distribution.

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

Ku, S.; Chang, C. S.; Hager, R.

Here, a fast edge turbulence suppression event has been simulated in the electrostatic version of the gyrokinetic particle-in-cell code XGC1 in a realistic diverted tokamak edge geometry under neutral particle recycling. The results show that the sequence of turbulent Reynolds stress followed by neoclassical ion orbit-loss driven together conspire to form the sustaining radial electric field shear and to quench turbulent transport just inside the last closed magnetic flux surface. As a result, the main suppression action is located in a thin radial layer around ψ N≃0.96–0.98, where ψ N is the normalized poloidal flux, with the time scale ~0.1more » ms.« less

Investigations of flowfields found in typical combustor geometries

NASA Technical Reports Server (NTRS)

Lilley, D. G.; Mclaughlin, D. K.

1981-01-01

The flowfields of gas turbine combustion chambers were investigated. Six flowfield configurations with sidewall angles alpha = 90 and 45 deg. and swirl vane angles phi = 0, 45 and 70 deg. are characterized. Photography of neutrally-buoyant helium-filled soap bubbles, tufts, and injected smoke helps to characterize the time-mean streamlines, recirculation zones and regions of highly turbulent flow. Five-hole pitot probe pressure measurements allow the determination of time-mean velocities u, v and w. An advanced computer code equipped with a standard two-equation kappa-epsilon turbulence model was used to predict corresponding flow situations and to compare results with the experimental data.

An integrated charge exchange recombination spectroscopy/beam emission spectroscopy diagnostic for Alcator C-Mod tokamak.

PubMed

Bespamyatnov, I O; Rowan, W L; Liao, K T; Granetz, R S

2010-10-01

A novel integrated charge exchange recombination spectroscopy (CXRS)/beam emission spectroscopy (BES) system is proposed for C-Mod, in which both measurements are taken from a shared viewing geometry. The supplementary BES system serves to quantify local beam densities and supplants the common calculation of beam attenuation. The new system employs two optical viewing arrays, 20 poloidal and 22 toroidal channels. A dichroic filter splits the light between two spectrometers operating at different wavelengths for impurity ion and beam neutrals emission. In this arrangement, the impurity density is inferred from the electron density, measured BES and CXRS spectral radiances, and atomic emission rates.

A new Pu(iii) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5]·2Cl·2H2O as obtained via supramolecular assembly in aqueous, high chloride media.

PubMed

Surbella, Robert G; Ducati, Lucas C; Pellegrini, Kristi L; McNamara, Bruce K; Autschbach, Jochen; Schwantes, Jon M; Cahill, Christopher L

2017-09-28

Crystals of a hydrated Pu(iii) chloride, (C 5 H 5 NBr) 2 [PuCl 3 (H 2 O) 5 ]·2Cl·2H 2 O, were grown via slow evaporation from acidic aqueous, high chloride media. X-ray diffraction data reveals the neutral [PuCl 3 (H 2 O) 5 ] tecton is assembled via charge assisted hydrogen and halogen bonds donated by 4-bromopyridinium cations and a series of inter-tecton hydrogen bonds.

3D numerical simulations of negative hydrogen ion extraction using realistic plasma parameters, geometry of the extraction aperture and full 3D magnetic field map

NASA Astrophysics Data System (ADS)

Mochalskyy, S.; Wünderlich, D.; Ruf, B.; Franzen, P.; Fantz, U.; Minea, T.

2014-02-01

Decreasing the co-extracted electron current while simultaneously keeping negative ion (NI) current sufficiently high is a crucial issue on the development plasma source system for ITER Neutral Beam Injector. To support finding the best extraction conditions the 3D Particle-in-Cell Monte Carlo Collision electrostatic code ONIX (Orsay Negative Ion eXtraction) has been developed. Close collaboration with experiments and other numerical models allows performing realistic simulations with relevant input parameters: plasma properties, geometry of the extraction aperture, full 3D magnetic field map, etc. For the first time ONIX has been benchmarked with commercial positive ions tracing code KOBRA3D. A very good agreement in terms of the meniscus position and depth has been found. Simulation of NI extraction with different e/NI ratio in bulk plasma shows high relevance of the direct negative ion extraction from the surface produced NI in order to obtain extracted NI current as in the experimental results from BATMAN testbed.

The toric SO(10) F-theory landscape

NASA Astrophysics Data System (ADS)

Buchmüller, W.; Dierigl, M.; Oehlmann, P.-K.; Rühle, F.

2017-12-01

Supergravity theories in more than four dimensions with grand unified gauge symmetries are an important intermediate step towards the ultraviolet completion of the Standard Model in string theory. Using toric geometry, we classify and analyze six-dimensional F-theory vacua with gauge group SO(10) taking into account Mordell-Weil U(1) and discrete gauge factors. We determine the full matter spectrum of these models, including charged and neutral SO(10) singlets. Based solely on the geometry, we compute all matter multiplicities and confirm the cancellation of gauge and gravitational anomalies independent of the base space. Particular emphasis is put on symmetry enhancements at the loci of matter fields and to the frequent appearance of superconformal points. They are linked to non-toric Kähler deformations which contribute to the counting of degrees of freedom. We compute the anomaly coefficients for these theories as well by using a base-independent blow-up procedure and superconformal matter transitions. Finally, we identify six-dimensional supergravity models which can yield the Standard Model with high-scale supersymmetry by further compactification to four dimensions in an Abelian flux background.

Changes in male foot shape and size with weightbearing.

PubMed

Houston, Vern L; Luo, Gangming; Mason, Carl P; Mussman, Martin; Garbarini, Maryanne; Beattie, Aaron C

2006-01-01

Accurate, consistent measurement of foot-ankle geometry is essential for the design and manufacture of well-fitting, functional, comfortable footwear; for the diagnosis of certain biomechanical disorders; and for consistent longitudinal monitoring and assessment of pedorthic treatment outcomes. We sought to formulate a basic set of measures characterizing the principal geometric dimensions of the foot, to investigate how these measures vary with increasing weightbearing, and to explore the implications of weightbearing changes in pedal geometry for orthopedic footwear design and manufacture. The right feet of 40 healthy men aged 22 to 71 years were scanned using the Department of Veterans Affairs Pedorthics Optical Digitizer in neutral alignment, sequentially bearing 0%, 10%, 25%, 50%, and 100% of the subjects' body weight. With support of the full body weight, the following mean changes in the pedal parameters were observed: heel-to-toe length, 1.5%; ball width, 4.3%; maximum heel width, 4.8%; and instep height, -9.3%. On average, 71% of the changes sustained in the pedal parameters at full weightbearing occurred when, or before, 25% of the body weight was applied.

Static force fields simulations of reduced CeO2 (110) surface: Structure and adsorption of H2O molecule

NASA Astrophysics Data System (ADS)

Vives, Serge; Meunier, Cathy

2018-02-01

The CeO2(110) surface properties are largely involved in the catalysis, energy and biological phenomenon. The Static Force Fields simulations are able to describe large atomic systems surface even if no information on the electronic structure can be obtained. We employ those simulations to study the formation of the neutral 2 CeCe‧ VO•• cluster. We focus on seven different cluster configurations and find that the defect formation energy is the lower for the 1N-2N configurations. Two geometries are possible, as it is the case for the ab initio studies, the in plane and the more stable bridging one. We evidence the modifications of the surface energy and the Potential Energy Surface due to the presence of the 2 CeCe‧ VO•• defect. The physical adsorption of a water molecule is calculated and the geometry described for all the cluster configurations. The H2O molecule physisorption stabilizes the Ce(110) surface and the presence of the 2 CeCe‧ VO•• defect increases this effect.

Simulation, Analysis, and Design of the Princeton Adaptable Stellarator for Education and Outreach (PASEO)

NASA Astrophysics Data System (ADS)

Carlson, Jared; Dominguez, Arturo; N/A Collaboration

2017-10-01

The PPPL Science Education Department, in collaboration with IPP, is currently developing a versatile small scale Stellarator for education and outreach purposes. The Princeton Adaptable Stellarator for Education and Outreach (PASEO) will provide visual demonstrations of Stellarator physics and serve as a lab platform for undergraduate and graduate students. Based off the Columbia Non-Neutral Torus (CNT) (1), and mini-CNTs (2), PASEO will create pure electron plasmas to study magnetic surfaces. PASEO uses similar geometries to these, but has an adjustable coil configuration to increase its versatility and conform to a highly visible vacuum chamber geometry. To simulate the magnetic surfaces in these new configurations, a MATALB code utilizing the Biot Savart law and a Fourth Order Runge-Kutta method was developed, leading to new optimal current ratios. The design for PASEO and its predicted plasma confinement are presented. (1) T.S. Pedersen et al., Fusion Science and Technology Vol. 46 July 2004 (2) C. Dugan, et al., American Physical Society; 48th Annual Meeting of the Division of Plasma Physics, October 30-November 3, 2006

Molecules for materials: germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHn- (n = 0-4) and Ge2Hn/Ge2Hn(-) (n = 0-6).

PubMed

Li, Qian-Shu; Lü, Rui-Hua; Xie, Yaoming; Schaefer, Henry F

2002-12-01

The GeH(n) (n = 0-4) and Ge(2)H(n) (n = 0-6) systems have been studied systematically by five different density functional methods. The basis sets employed are of double-zeta plus polarization quality with additional s- and p-type diffuse functions, labeled DZP++. For each compound plausible energetically low-lying structures were optimized. The methods used have been calibrated against a comprehensive tabulation of experimental electron affinities (Chemical Reviews 102, 231, 2002). The geometries predicted in this work include yet unknown anionic species, such as Ge(2)H(-), Ge(2)H(2)(-), Ge(2)H(3)(-), Ge(2)H(4)(-), and Ge(2)H(5)(-). In general, the BHLYP method predicts the geometries closest to the few available experimental structures. A number of structures rather different from the analogous well-characterized hydrocarbon radicals and anions are predicted. For example, a vinylidene-like GeGeH(2) (-) structure is the global minimum of Ge(2)H(2) (-). For neutral Ge(2)H(4), a methylcarbene-like HGë-GeH(3) is neally degenerate with the trans-bent H(2)Ge=GeH(2) structure. For the Ge(2)H(4) (-) anion, the methylcarbene-like system is the global minimum. The three different neutral-anion energy differences reported in this research are: the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). For this family of molecules the B3LYP method appears to predict the most reliable electron affinities. The adiabatic electron affinities after the ZPVE correction are predicted to be 2.02 (Ge(2)), 2.05 (Ge(2)H), 1.25 (Ge(2)H(2)), 2.09 (Ge(2)H(3)), 1.71 (Ge(2)H(4)), 2.17 (Ge(2)H(5)), and -0.02 (Ge(2)H(6)) eV. We also reported the dissociation energies for the GeH(n) (n = 1-4) and Ge(2)H(n) (n = 1-6) systems, as well as those for their anionic counterparts. Our theoretical predictions provide strong motivation for the further experimental study of these important germanium hydrides. Copyright 2002 Wiley Periodicals, Inc.

Communication: Infrared spectroscopy of protonated allyl-trimethylsilane: Evidence for the β-silyl effect

NASA Astrophysics Data System (ADS)

Chiavarino, Barbara; Crestoni, Maria Elisa; Lemaire, Joel; Maitre, Philippe; Fornarini, Simonetta

2013-08-01

β-trimethylsilyl-2-propyl cation has been formed by the gas phase protonation of allyl-trimethylsilane and characterized by infrared multiple photon dissociation spectroscopy. The experimental Cβ-Cα+ stretching feature at 1586 cm-1, remarkably blue-shifted with respect to a C-C single bond stretching mode, is indicative of high double bond character, a signature of β-stabilizing effect due to hyperconjugation of the trimethylsilyl group in the β-position with respect to the positively charged carbon. Density functional theory calculations at the B3LYP/6-311++G(2df,2p) level yield the optimized geometries and IR spectra for candidate isomeric cations and for neutral and charged reference species.

Absolute calibration of Doppler coherence imaging velocity images

NASA Astrophysics Data System (ADS)

Samuell, C. M.; Allen, S. L.; Meyer, W. H.; Howard, J.

2017-08-01

A new technique has been developed for absolutely calibrating a Doppler Coherence Imaging Spectroscopy interferometer for measuring plasma ion and neutral velocities. An optical model of the interferometer is used to generate zero-velocity reference images for the plasma spectral line of interest from a calibration source some spectral distance away. Validation of this technique using a tunable diode laser demonstrated an accuracy better than 0.2 km/s over an extrapolation range of 3.5 nm; a two order of magnitude improvement over linear approaches. While a well-characterized and very stable interferometer is required, this technique opens up the possibility of calibrated velocity measurements in difficult viewing geometries and for complex spectral line-shapes.

On the nature of the lowest electron transitions in the borine dye derivatives benz[cd]indole

NASA Astrophysics Data System (ADS)

Kachkovsky, O. D.; Yashchuk, V. M.; Navozenko, O. M.; Naumenko, A. P.; Slominskii, Yu. L.

2014-09-01

The fluorescence and absorption spectra of new boron-containing dyes have been analyzed in detail basing on the results of quantum chemical calculations that were performed to obtain the equilibrium molecular geometry and electron structure of the dye molecules. It has been found that the cyclization of both terminal groups by BF2 bridge changes the total charge in the symmetrical dyes and practically does not change the bond lengths in the π-electron system which increases the quantum yield of fluorescence. The possibility to vary the absorption region and total neutral charge makes these dyes promising for using as additives in light emitting layers of OLED deposited by vacuum evaporation.

Exponential Characteristic Spatial Quadrature for Discrete Ordinates Neutral Particle Transport in Slab Geometry

DTIC Science & Technology

1992-03-01

left bdy = 0 vacuum current incident at left boundary = I type of current incident at left bdy = 0 isotropic surface Src region# cR SigmaR SourceR nc...0 type of current incident at left bdy = 0 isotropic surface Src region# cR SigmaR SourceR nc Right Bdy 1 0.5000 .3OD+00 0.0000D+00 256. 16.0000 2... SigmaR SourceR nc Right Bdy 1 0.1000 1.0000D+00 0.0000D+00 256. 16.0000 2 0.9500 1.0(OOD+00 1.0000D+00 256. 32.0000 type of right bdy = 0 vacuum current

A fast low-to-high confinement mode bifurcation dynamics in the boundary-plasma gyrokinetic code XGC1

NASA Astrophysics Data System (ADS)

Ku, S.; Chang, C. S.; Hager, R.; Churchill, R. M.; Tynan, G. R.; Cziegler, I.; Greenwald, M.; Hughes, J.; Parker, S. E.; Adams, M. F.; D'Azevedo, E.; Worley, P.

2018-05-01

A fast edge turbulence suppression event has been simulated in the electrostatic version of the gyrokinetic particle-in-cell code XGC1 in a realistic diverted tokamak edge geometry under neutral particle recycling. The results show that the sequence of turbulent Reynolds stress followed by neoclassical ion orbit-loss driven together conspire to form the sustaining radial electric field shear and to quench turbulent transport just inside the last closed magnetic flux surface. The main suppression action is located in a thin radial layer around ψN≃0.96 -0.98 , where ψN is the normalized poloidal flux, with the time scale ˜0.1 ms.

Penning ionization electron spectroscopy of CO 2 clusters in collision with metastable rare gas atoms

NASA Astrophysics Data System (ADS)

Maruyama, Ryo; Tanaka, Hideyasu; Yamakita, Yoshihiro; Misaizu, Fuminori; Ohno, Koichi

2000-09-01

Penning ionization electron spectra (PIES) of CO 2 clusters have been observed for the first time. An unusually fast electron band with excess kinetic energies of 1.4-2.9 eV with respect to the monomer band for the ionic X state was observed for CO 2 clusters in collision with He*(2 3S) atoms. While for PIES with Ne*(3 3P), no such unusual band was observed. The unusual band is ascribed to autoionization into stable structures of ionic clusters to which direct ionization processes are almost impossible due to very small Franck-Condon overlaps associated with a very large geometry difference between the ionic and neutral clusters.

A framework for the recognition of 3D faces and expressions

NASA Astrophysics Data System (ADS)

Li, Chao; Barreto, Armando

2006-04-01

Face recognition technology has been a focus both in academia and industry for the last couple of years because of its wide potential applications and its importance to meet the security needs of today's world. Most of the systems developed are based on 2D face recognition technology, which uses pictures for data processing. With the development of 3D imaging technology, 3D face recognition emerges as an alternative to overcome the difficulties inherent with 2D face recognition, i.e. sensitivity to illumination conditions and orientation positioning of the subject. But 3D face recognition still needs to tackle the problem of deformation of facial geometry that results from the expression changes of a subject. To deal with this issue, a 3D face recognition framework is proposed in this paper. It is composed of three subsystems: an expression recognition system, a system for the identification of faces with expression, and neutral face recognition system. A system for the recognition of faces with one type of expression (happiness) and neutral faces was implemented and tested on a database of 30 subjects. The results proved the feasibility of this framework.

Slow Photoelectron Spectroscopy and State-Selected Unimolecular Decomposition of Ionized DNA Bases Analogues

NASA Astrophysics Data System (ADS)

Mahjoub, Ahmed; Hochlaf, Majdi; Poisson, Lionel; Garcia, Gustavo A.; Nahon, Laurent

2013-06-01

We studied the single-photon ionization of gas-phase 2-Piperidone (DNA basis analogue) and of its dimer using vacuum-ultraviolet (VUV) synchrotron radiation coupled to a velocity map imaging electron/ion coincidence spectrometer The slow photoelectron spectrum (SPES) of the monomer is dominated by the vibrational transitions to the ground state. These spectra are assigned with the help of theoretical calculations dealing with the equilibrium geometries, electronic-state patterns and evolutions, harmonic and anharmonic wavenumbers. After its formation, dimer is subject of intramolecular isomerization, H transfer and then unimolecular fragmentation processes. The near threshold photofragmentation pattern of the cationic 2-Piperidone cation and its dimer has been recorded. The experimental method yields the fragment intensity as a function of the internal energy deposited into the parent cation. In parallel, ab initio studies on ionic and neutral fragmentation products have been performed with the aim of determining the isomers of the ionic products observed experimentally as well as of their neutral counterparts. L. Nahon, N. De Oliveria,J. F. Gil,B. Pilette,O. Marcouillé, B. La garde and F. Polack Journal of Synchrotron Radiation {19}(4), 508-520; 2012

Development and evaluation of predictive model for bovine serum albumin-water partition coefficients of neutral organic chemicals.

PubMed

Ma, Guangcai; Yuan, Quan; Yu, Haiying; Lin, Hongjun; Chen, Jianrong; Hong, Huachang

2017-04-01

The binding of organic chemicals to serum albumin can significantly reduce their unbound concentration in blood and affect their biological reactions. In this study, we developed a new QSAR model for bovine serum albumin (BSA) - water partition coefficients (K BSA/W ) of neutral organic chemicals with large structural variance, logK BSA/W values covering 3.5 orders of magnitude (1.19-4.76). All chemical geometries were optimized by semi-empirical PM6 algorithm. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates the regression model derived from logK ow , the most positive net atomic charges on an atom, Connolly solvent excluded volume, polarizability, and Abraham acidity could explain the partitioning mechanism of organic chemicals between BSA and water. The simulated external validation and cross validation verifies the developed model has good statistical robustness and predictive ability, thus can be used to estimate the logK BSA/W values for chemicals in application domain, accordingly to provide basic data for the toxicity assessment of the chemicals. Copyright © 2016 Elsevier Inc. All rights reserved.

Phenomenology of beam driven modes in the field reversed configuration

NASA Astrophysics Data System (ADS)

Magee, Richard; Bolte, Nathan; Clary, Ryan; Necas, Ales; Korepanov, Sergey; Smirnov, Artem; Thompson, Matthew; Tajima, Toshiki; THE TAE Team

2016-10-01

The C-2U experiment offers a unique plasma environment combining a high beta field reversed configuration (FRC) embedded in a low beta magnetic mirror with high power neutral beam injection. The beams are injected tangentially into a modest magnetic field so that the orbits of the resulting fast ions encircle the entire plasma. These large orbit particles sustain and stabilize the plasma and suppress turbulence. Measurements of magnetic fluctuations at the edge of the plasma reveal the presence of three coherent beam driven modes: a low frequency, chirping mode, a mode near the ion cyclotron frequency, and a high frequency compressional Alfven mode. Remarkably, none of these modes are observed to have a deleterious effect on global plasma confinement. In fact, the cyclotron mode has the beneficial effect of dramatically enhancing the DD fusion reaction rate by drawing a trail from the plasma ion energy distribution on a sub-collisional timescale. In this presentation, we experimentally characterize the beam driven modes in the C-2U FRC with data from multiple diagnostics including magnetics, spectroscopy, neutral particle analyzers and fusion product diagnostics. Results are compared to a particle-in-cell simulation in a simplified geometry.

Complexes of DNA bases and Watson-Crick base pairs interaction with neutral silver Agn (n = 8, 10, 12) clusters: a DFT and TDDFT study.

PubMed

Srivastava, Ruby

2018-03-01

We study the binding of the neutral Ag n (n = 8, 10, 12) to the DNA base-adenine (A), guanine (G) and Watson-Crick -adenine-thymine, guanine-cytosine pairs. Geometries of complexes were optimized at the DFT level using the hybrid B3LYP functional. LANL2DZ effective core potential was used for silver and 6-31 + G ** was used for all other atoms. NBO charges were analyzed using the Natural population analysis. The absorption properties of Ag n -A,G/WC complexes were also studied using time-dependent density functional theory. The absorption spectra for these complexes show wavelength in the visible region. It was revealed that silver clusters interact more strongly with WC pairs than with isolated DNA complexes. Furthermore, it was found that the electronic charge transferred from silver to isolated DNA clusters are less than the electronic charge transferred from silver to the Ag n -WC complexes. The vertical ionization potential, vertical electron affinity, hardness, and electrophilicity index of Ag n -DNA/WC complexes have also been discussed.

Experiments with high-voltage insulators in the presence of tritium

NASA Astrophysics Data System (ADS)

Grisham, L. R.; Falter, H.; Causey, R.; Chrisman, W.; Stevenson, T.; Wright, K.

1991-02-01

During the final deuterium-tritium phases of the TFTR and JET tokamaks half of the neutral injectors will be used to produce tritium neutral beams to maintain an equal mix of deuterium and tritium in the core plasma, and such requirements may also occur in future devices. This will require that the voltage hold off capabilities of the high voltage insulators in the accelerators be unimpaired by any charge buildups associated with the beta decay of adsorbed layers. We report tests in which we measured the drain currents under high dc voltage of TFTR and JET accelerator insulators while they were successively exposed to vacuum, deuterium and tritium. There did not appear to be any substantial reduction in hold-off capability with tritium, although at some voltages there was a small increase in the leakage current. We also compared the breakdown properties of a plastic tubing filled with deuterium and then tritium at varying pressures, since such tubing has been considered as a high-voltage break in the gas feed system for TFTR, and the presence of large numbers of electron-ion pairs might lead to enhanced Paschen breakdown. We found no significant differences in the behavior for the geometry used.

Arylethynyl receptors for neutral molecules and anions: emerging applications in cellular imaging.

PubMed

Carroll, Calden N; Naleway, John J; Haley, Michael M; Johnson, Darren W

2010-10-01

This critical review will focus on the application of shape-persistent receptors for anions that derive their rigidity and optoelectronic properties from the inclusion of arylethynyl linkages. It will highlight a few of the design strategies involved in engineering selective and sensitive fluorescent probes and how arylacetylenes can offer a design pathway to some of the more desirable properties of a selective sensor. Additionally, knowledge gained in the study of these receptors in organic media often leads to improved receptor design and the production of chromogenic and fluorogenic probes capable of detecting specific substrates among the multitude of ions present in biological systems. In this ocean of potential targets exists a large number of geometrically distinct anions, which present their own problems to the design of receptors with complementary binding for each preferred coordination geometry. Our interest in targeting charged substrates, specifically how previous work on receptors for cations or neutral guests can be adapted to anions, will be addressed. Additionally, we will focus on the design and development of supramolecular arylethynyl systems, their shape-persistence and fluorogenic or chromogenic optoelectronic responses to complexation. We will also examine briefly how the "chemistry in the cuvet" translates into biological media (125 references).

Damping Analysis of Cylindrical Composite Structures with Enhanced Viscoelastic Properties

NASA Astrophysics Data System (ADS)

Kliem, Mathias; Høgsberg, Jan; Vanwalleghem, Joachim; Filippatos, Angelos; Hoschützky, Stefan; Fotsing, Edith-Roland; Berggreen, Christian

2018-04-01

Constrained layer damping treatments are widely used in mechanical structures to damp acoustic noise and mechanical vibrations. A viscoelastic layer is thereby applied to a structure and covered by a stiff constraining layer. When the structure vibrates in a bending mode, the viscoelastic layer is forced to deform in shear mode. Thus, the vibration energy is dissipated as low grade frictional heat. This paper documents the efficiency of passive constrained layer damping treatments for low frequency vibrations of cylindrical composite specimens made of glass fibre-reinforced plastics. Different cross section geometries with shear webs have been investigated in order to study a beneficial effect on the damping characteristics of the cylinder. The viscoelastic damping layers are placed at different locations within the composite cylinder e.g. circumferential and along the neutral plane to evaluate the location-dependent efficiency of constrained layer damping treatments. The results of the study provide a thorough understanding of constrained layer damping treatments and an improved damping design of the cylindrical composite structure. The highest damping is achieved when placing the damping layer in the neutral plane perpendicular to the bending load. The results are based on free decay tests of the composite structure.

A Particle-In-Cell Gun Code for Surface-Converter H- Ion Source Modeling

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

Chacon-Golcher, Edwin; Bowers, Kevin J.

2007-08-10

We present the current status of a particle-in-cell with Monte Carlo collisions (PIC-MCC) gun code under development at Los Alamos for the study of surface-converter H- ion sources. The program preserves a first-principles approach to a significant extent and simulates the production processes without ad hoc models within the plasma region. Some of its features include: solution of arbitrary electrostatic and magnetostatic fields in an axisymmetric (r,z) geometry to describe the self-consistent time evolution of a plasma; simulation of a multi-species (e-,H+,H{sub 2}{sup +},H{sub 3}{sup +},H-) plasma discharge from a neutral hydrogen gas and filament-originated seed electrons; full 2-dimensional (r,z)more » 3-velocity (vr,vz,v{phi}) dynamics for all species with exact conservation of the canonical angular momentum p{phi}; detailed collision physics between charged particles and neutrals and the ability to represent multiple smooth (not stair-stepped) electrodes of arbitrary shape and voltage whose surfaces may be secondary-particle emitters (H- and e-). The status of this development is discussed in terms of its physics content and current implementation details.« less

Wind Turbine Blade Design System - Aerodynamic and Structural Analysis

NASA Astrophysics Data System (ADS)

Dey, Soumitr

2011-12-01

The ever increasing need for energy and the depletion of non-renewable energy resources has led to more advancement in the "Green Energy" field, including wind energy. An improvement in performance of a Wind Turbine will enhance its economic viability, which can be achieved by better aerodynamic designs. In the present study, a design system that has been under development for gas turbine turbomachinery has been modified for designing wind turbine blades. This is a very different approach for wind turbine blade design, but will allow it to benefit from the features inherent in the geometry flexibility and broad design space of the presented system. It starts with key overall design parameters and a low-fidelity model that is used to create the initial geometry parameters. The low-fidelity system includes the axisymmetric solver with loss models, T-Axi (Turbomachinery-AXIsymmetric), MISES blade-to-blade solver and 2D wing analysis code XFLR5. The geometry parameters are used to define sections along the span of the blade and connected to the CAD model of the wind turbine blade through CAPRI (Computational Analysis PRogramming Interface), a CAD neutral API that facilitates the use of parametric geometry definition with CAD. Either the sections or the CAD geometry is then available for CFD and Finite Element Analysis. The GE 1.5sle MW wind turbine and NERL NASA Phase VI wind turbine have been used as test cases. Details of the design system application are described, and the resulting wind turbine geometry and conditions are compared to the published results of the GE and NREL wind turbines. A 2D wing analysis code XFLR5, is used for to compare results from 2D analysis to blade-to-blade analysis and the 3D CFD analysis. This kind of comparison concludes that, from hub to 25% of the span blade to blade effects or the cascade effect has to be considered, from 25% to 75%, the blade acts as a 2d wing and from 75% to the tip 3D and tip effects have to be taken into account for design considerations. In addition, the benefits of this approach for wind turbine design and future efforts are discussed.

Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

DOE PAGES

Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong; ...

2018-04-15

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

Multimode Jahn-Teller effect in bulk systems: A case of the N V0 center in diamond

NASA Astrophysics Data System (ADS)

Zhang, Jianhua; Wang, Cai-Zhuang; Zhu, Zizhong; Liu, Qing Huo; Ho, Kai-Ming

2018-04-01

The multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (N V0 ) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the N V0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the N V0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, and it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the N V0 center.

Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

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

Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

Fast, low-level detection of strontium-90 and strontium-89 in environmental samples by collinear resonance ionization spectroscopy

NASA Astrophysics Data System (ADS)

Monz, L.; Hohmann, R.; Kluge, H.-J.; Kunze, S.; Lantzsch, J.; Otten, E. W.; Passler, G.; Senne, P.; Stenner, J.; Stratmann, K.; Swendt, K.; Zimmer, K.; Herrmann, G.; Trautmann, N.; Walter, K.

1993-12-01

Environmental assessment in the wake of a nuclear accident requires the rapid determination of the radiotoxic isotopes 89Sr and 90Sr. Useful measurements must be able to detect 10 8 atoms in the presence of about 10 18 atoms of the stable, naturally occurring isotopes. This paper describes a new approach to this problem using resonance ionization spectroscopy in collinear geometry, combined with classical mass separation. After collection and chemical separation, the strontium from a sample is surface-ionized and the ions are accelerated to an energy of about 30 keV. Initially, a magnetic mass separator provides an isotopic selectivity of about 10 6. The ions are then neutralized by charge exchange and the resulting fast strontium atoms are selectively excited into high-lying atomic Rydberg states by narrow-band cw laser light in collinear geometry. The Rydberg atoms are then field-ionized and detected. Thus far, a total isotopic selectivity of S > 10 10 and an overall efficiency of ξ = 5 × 10 -6 have been achieved. The desired detection limit of 10 8 atoms 90Sr has been demonstrated with synthetic samples.

Stochastic multicomponent reactive transport analysis of low quality drainage release from waste rock piles: Controls of the spatial distribution of acid generating and neutralizing minerals.

PubMed

Pedretti, Daniele; Mayer, K Ulrich; Beckie, Roger D

2017-06-01

In mining environmental applications, it is important to assess water quality from waste rock piles (WRPs) and estimate the likelihood of acid rock drainage (ARD) over time. The mineralogical heterogeneity of WRPs is a source of uncertainty in this assessment, undermining the reliability of traditional bulk indicators used in the industry. We focused in this work on the bulk neutralizing potential ratio (NPR), which is defined as the ratio of the content of non-acid-generating minerals (typically reactive carbonates such as calcite) to the content of potentially acid-generating minerals (typically sulfides such as pyrite). We used a streamtube-based Monte-Carlo method to show why and to what extent bulk NPR can be a poor indicator of ARD occurrence. We simulated ensembles of WRPs identical in their geometry and bulk NPR, which only differed in their initial distribution of the acid generating and acid neutralizing minerals that control NPR. All models simulated the same principal acid-producing, acid-neutralizing and secondary mineral forming processes. We show that small differences in the distribution of local NPR values or the number of flow paths that generate acidity strongly influence drainage pH. The results indicate that the likelihood of ARD (epitomized by the probability of occurrence of pH<4 in a mixing boundary) within the first 100years can be as high as 75% for a NPR=2 and 40% for NPR=4. The latter is traditionally considered as a "universally safe" threshold to ensure non-acidic waters in practical applications. Our results suggest that new methods that explicitly account for mineralogical heterogeneity must be sought when computing effective (upscaled) NPR values at the scale of the piles. Copyright © 2017 Elsevier B.V. All rights reserved.

Quantifying the thickness of the electrical double layer neutralizing a planar electrode: the capacitive compactness.

PubMed

Guerrero-García, Guillermo Iván; González-Tovar, Enrique; Chávez-Páez, Martín; Kłos, Jacek; Lamperski, Stanisław

2017-12-20

The spatial extension of the ionic cloud neutralizing a charged colloid or an electrode is usually characterized by the Debye length associated with the supporting charged fluid in the bulk. This spatial length arises naturally in the linear Poisson-Boltzmann theory of point charges, which is the cornerstone of the widely used Derjaguin-Landau-Verwey-Overbeek formalism describing the colloidal stability of electrified macroparticles. By definition, the Debye length is independent of important physical features of charged solutions such as the colloidal charge, electrostatic ion correlations, ionic excluded volume effects, or specific short-range interactions, just to mention a few. In order to include consistently these features to describe more accurately the thickness of the electrical double layer of an inhomogeneous charged fluid in planar geometry, we propose here the use of the capacitive compactness concept as a generalization of the compactness of the spherical electrical double layer around a small macroion (González-Tovar et al., J. Chem. Phys. 2004, 120, 9782). To exemplify the usefulness of the capacitive compactness to characterize strongly coupled charged fluids in external electric fields, we use integral equations theory and Monte Carlo simulations to analyze the electrical properties of a model molten salt near a planar electrode. In particular, we study the electrode's charge neutralization, and the maximum inversion of the net charge per unit area of the electrode-molten salt system as a function of the ionic concentration, and the electrode's charge. The behaviour of the associated capacitive compactness is interpreted in terms of the charge neutralization capacity of the highly correlated charged fluid, which evidences a shrinking/expansion of the electrical double layer at a microscopic level. The capacitive compactness and its first two derivatives are expressed in terms of experimentally measurable macroscopic properties such as the differential and integral capacity, the electrode's surface charge density, and the mean electrostatic potential at the electrode's surface.

Raman and IR studies and DFT calculations of the vibrational spectra of 2,4-Dithiouracil and its cation and anion

NASA Astrophysics Data System (ADS)

Singh, R.; Yadav, R. A.

2014-09-01

Raman and FTIR spectra of solid 2,4-Dithiouracil (DTU) at room temperature have been recorded. DFT calculations were carried out to compute the optimized molecular geometries, GAPT charges and fundamental vibrational frequencies along with their corresponding IR intensities, Raman activities and depolarization ratios of the Raman bands for the neutral DTU molecule and its cation (DTU+) and anion (DTU-) using the Gaussian-03 software. Addition of one electron leads to increase in the atomic charges on the sites N1 and N3 and decrease in the atomic charges on the sites S8 and S10. Due to ionization of DTU molecule, the charge at the site C6 decreases in the cationic and anionic radicals of DTU as compared to its neutral species. As a result of anionic radicalization, the C5sbnd C6 bond length increases and loses its double bond character while the C4sbnd C5 bond length decreases. In the case of the DTU+ ion the IR and Raman band corresponding to the out-of-phase coupled Nsbnd H stretching mode is strongest amongst the three species. The anionic DTU radical is found to be the most stable. The two NH out-of-plane bending modes are found to originate due to out-of-phase and in-phase coupling of the two NH bonds in the anion and cation contrary to the case of the neutral DTU molecule in which the out-of-plane bending motions of the two NH bonds are not coupled.

Raman and IR studies and DFT calculations of the vibrational spectra of 2,4-Dithiouracil and its cation and anion.

PubMed

Singh, R; Yadav, R A

2014-09-15

Raman and FTIR spectra of solid 2,4-Dithiouracil (DTU) at room temperature have been recorded. DFT calculations were carried out to compute the optimized molecular geometries, GAPT charges and fundamental vibrational frequencies along with their corresponding IR intensities, Raman activities and depolarization ratios of the Raman bands for the neutral DTU molecule and its cation (DTU+) and anion (DTU-) using the Gaussian-03 software. Addition of one electron leads to increase in the atomic charges on the sites N1 and N3 and decrease in the atomic charges on the sites S8 and S10. Due to ionization of DTU molecule, the charge at the site C6 decreases in the cationic and anionic radicals of DTU as compared to its neutral species. As a result of anionic radicalization, the C5C6 bond length increases and loses its double bond character while the C4C5 bond length decreases. In the case of the DTU+ ion the IR and Raman band corresponding to the out-of-phase coupled NH stretching mode is strongest amongst the three species. The anionic DTU radical is found to be the most stable. The two NH out-of-plane bending modes are found to originate due to out-of-phase and in-phase coupling of the two NH bonds in the anion and cation contrary to the case of the neutral DTU molecule in which the out-of-plane bending motions of the two NH bonds are not coupled. Copyright © 2014 Elsevier B.V. All rights reserved.

Concentric agonist-antagonist robots for minimally invasive surgeries

NASA Astrophysics Data System (ADS)

Oliver-Butler, Kaitlin; Epps, Zane H.; Rucker, Daniel Caleb

2017-03-01

We present a novel continuum robot design concept, Concentric Agonist-Antagonist Robots (CAAR), that uses push-pull, agonist-antagonist action of a pair of concentric tubes. The CAAR tubes are designed to have noncentral, offset neutral axes, and they are fixed together at their distal ends. Axial base translations then induce bending in the device. A CAAR segment can be created by selectively cutting asymmetric notches into the profile of two stock tubes, which relocates the neutral bending plane away from the center of the inner lumen. Like conventional concentric-tube robots (CTRs) based on counter-rotating precurved tubes, a CAAR can be made at very small scales and contain a large, open lumen. In contrast with CTRs, the CAAR concept has no elastic stability issues, offers a larger range of motion, and has lower overall stiffness. Furthermore, by varying the position of the neutral axes along the length of each tube, arbitrary, variable curvature actuation modes can be achieved. Precurving the tubes can additionally increase the workspace of a single segment. A single two-tube assembly can be used to create 3 degree-of-freedom (DOF) robot segments, and multiple segments can be deployed concentrically. Both additive manufacturing and traditional machining of stock tubes can create and customize the geometry and performance of the CAAR. In this paper, we explore the CAAR concept, provide kinematic and static models, and experimentally evaluate the model with a both a straight and a precurved CAAR. We conclude with a discussion of the significance and our plans for future work.

A fast low-to-high confinement mode bifurcation dynamics in the boundary-plasma gyrokinetic code XGC1

DOE PAGES

Ku, S.; Chang, C. S.; Hager, R.; ...

2018-04-18

Here, a fast edge turbulence suppression event has been simulated in the electrostatic version of the gyrokinetic particle-in-cell code XGC1 in a realistic diverted tokamak edge geometry under neutral particle recycling. The results show that the sequence of turbulent Reynolds stress followed by neoclassical ion orbit-loss driven together conspire to form the sustaining radial electric field shear and to quench turbulent transport just inside the last closed magnetic flux surface. As a result, the main suppression action is located in a thin radial layer around ψ N≃0.96–0.98, where ψ N is the normalized poloidal flux, with the time scale ~0.1more » ms.« less

An electrostatically and a magnetically confined electron gun lens system

NASA Technical Reports Server (NTRS)

Bernius, Mark T.; Man, Kin F.; Chutjian, Ara

1988-01-01

Focal properties, electron trajectory calculations, and geometries are given for two electron 'gun' lens systems that have a variety of applications in, for example, electron-neutral and electron-ion scattering experiments. One nine-lens system utilizes only electrostatic confinement and is capable of focusing electrons onto a fixed target with extremely small divergence angles, over a range of final energies 1-790 eV. The second gun lens system is a simpler three-lens system suitable for use in a uniform, solenoidal magnetic field. While the focusing properties of such a magnetically confined lens systenm are simpler to deal with, the system does illustrate features of electron extraction and Brillouin flow that have not been suitably emphasized in the literature.

Feasibility study of modern airships, phase 1. Volume 2: Parametric analysis (task 3). [lift, weight (mass)

NASA Technical Reports Server (NTRS)

Lancaster, J. W.

1975-01-01

Various types of lighter-than-air vehicles from fully buoyant to semibuoyant hybrids were examined. Geometries were optimized for gross lifting capabilities for ellipsoidal airships, modified delta planform lifting bodies, and a short-haul, heavy-lift vehicle concept. It is indicated that: (1) neutrally buoyant airships employing a conservative update of materials and propulsion technology provide significant improvements in productivity; (2) propulsive lift for VTOL and aerodynamic lift for cruise significantly improve the productivity of low to medium gross weight ellipsoidal airships; and (3) the short-haul, heavy-lift vehicle, consisting of a simple combination of an ellipsoidal airship hull and existing helicopter componentry, provides significant potential for low-cost, near-term applications for ultra-heavy lift missions.

Small angle slot divertor concept for long pulse advanced tokamaks

NASA Astrophysics Data System (ADS)

Guo, H. Y.; Sang, C. F.; Stangeby, P. C.; Lao, L. L.; Taylor, T. S.; Thomas, D. M.

2017-04-01

SOLPS-EIRENE edge code analysis shows that a gas-tight slot divertor geometry with a small-angle (glancing-incidence) target, named the small angle slot (SAS) divertor, can achieve cold, dissipative/detached divertor conditions at relatively low values of plasma density at the outside midplane separatrix. SAS exhibits the following key features: (1) strong enhancement of the buildup of neutral density in a localized region near the plasma strike point on the divertor target; (2) spreading of the cooling front across the divertor target with the slot gradually flaring out from the strike point, thus effectively reducing both heat flux and erosion on the entire divertor target surface. Such a divertor may potentially provide a power and particle handling solution for long pulse advanced tokamaks.

On the three-dimensional magnetic structure of the plasmoid created in the magnetotail at substorm onset

NASA Technical Reports Server (NTRS)

Hones, E. W., Jr.; Bame, S. J.; Birn, J.; Paschmann, G.; Russell, C. T.

1982-01-01

The magnetic field in the plasmoid which is created by the reconnection of magnetic field lines at a neutral line formed in the near-earth region of the plasma sheet at substorm onset, and which flows out of the magnetotail into the magnetosphere's wake, displays a strong positive or negative Y(SM) component that has been difficult to reconcile with the standard, two-dimensional reconnection geometry. It is shown that this deviation of the magnetic field is a manifestation of the newly-reconnected field line loop's draping toward the tail's central or midnight meridian, and that the draping is a consequence of the three-dimensional plasma flow associated with the reconnection process.

Reaction and electronic excitation in crossed-beams collisions of low-energy O(3P) atoms with H2O and CO2

NASA Technical Reports Server (NTRS)

Orient, O. J.; Chutjian, A.; Murad, E.

1990-01-01

Collisions of low-energy (5-20 eV), ground-state oxygen atoms with H2O and CO2 in a crossed-beams geometry lead to chemical reaction in the case of H2O to produce OH (A2Sigma+ - X2Pi) emissions; and to inelastic electronic excitation in the case of CO2 to produce CO2 flame bands. Species identifications are made through known wavelengths and emission intensities in the range 300-400 nm. The measured difference in threshold energies for the two processes confirm the channels involved. These are the first measurements in this energy range of optical emissions through collisions of fast neutral species.

Visualization of entry flow separation for oscillating flow in tubes

NASA Technical Reports Server (NTRS)

Qiu, Songgang; Simon, Terence W.

1992-01-01

Neutrally buoyant helium-filled soap bubbles with laser illumination are used to document entry flow separation for oscillating flow in tubes. For a symmetric entry case, the size of the separation zone appears to mildly depend on Reynolds number in the acceleration phase, but is roughly Reynolds number independent in the deceleration phase. For the asymmetric entry case, the separation zone was larger and appeared to grow somewhat during the deceleration phase. The separation zones for both entry geometry cases remain relatively small throughout the cycle. This is different from what would be observed in all-laminar, oscillator flows and is probably due to the high turbulence of the flow, particularly during the deceleration phase of the cycle.

Laser-induced surface-plasmon desorption of dye molecules from aluminum films

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

Lee, I.; Callcott, T.A.; Arakawa, E.T.

1992-03-01

Rhodamine 8 molecules were desorbed without fragmentation from the surface of an Al film by surface-plasmon-induced desorption. Surface plasmons were excited In the Al film by the second harmonic of a Nd:YAG laser in an attenuated-to-tal-reflection (ATR) geometry. The desorbed neutrals were Ionized by a XeCl excimer laser and detected by a time-of-flight mass spectrometer. The desorption yields of both Al and rhodamine B showed a dependence with incidence angle which peaked at the plasmon resonance angle. The thresholds for desorption of Al and rhodamine B occur at the same laser fluence. Two models are proposed to explain these observations.more » 31 refs., 4 figs.« less

A general access to organogold(iii) complexes by oxidative addition of diazonium salts.

PubMed

Huang, Long; Rominger, Frank; Rudolph, Matthias; Hashmi, A Stephen K

2016-05-11

At room temperature under mild photochemical conditions, namely irradiation with a simple blue light LED, gold(i) chloro complexes of both phosphane and carbene ligands in combination with aryldiazonium salts afford arylgold(iii) complexes. With chelating P,N-ligands cationic six- or five-membered chelate complexes were isolated in the form of salts with weakly coordinating counter anions that were brought in from the diazonium salt. With monodentate P ligands or N-heterocyclic carbene ligands and diazonium chlorides neutral arylgold(iii) dichloro complexes were obtained. The coordination geometry was determined by X-ray crystal structure analyses of representative compounds, a cis arrangement of the aryl and the phosphane ligand at the square planar gold(iii) center is observed.

Comparison of Pore-Network and Lattice Boltzmann Models for Pore-Scale Modeling of Geological Storage of CO2 in Natural Reservoir Rocks

NASA Astrophysics Data System (ADS)

Kohanpur, A. H.; Chen, Y.; Valocchi, A. J.; Tudek, J.; Crandall, D.

2016-12-01

CO2-brine flow in deep natural rocks is the focus of attention in geological storage of CO2. Understanding rock/flow properties at pore-scale is a vital component in field-scale modeling and prediction of fate of injected CO2. There are many challenges in working at the pore scale, such as size and selection of representative elementary volume (REV), particularly for material with complex geometry and heterogeneity, and the high computational costs. These issues factor into trade-offs that need to be made in choosing and applying pore-scale models. On one hand, pore-network modeling (PNM) simplifies the geometry and flow equations but can provide characteristic curves on fairly large samples. On the other hand, the lattice Boltzmann method (LBM) solves Navier-Stokes equations on the real geometry but is limited to small samples due to its high computational costs. Thus, both methods have some advantages but also face some challenges, which warrants a more detailed comparison and evaluation. In this study, we used industrial and micro-CT scans of actual reservoir rock samples to characterize pore structure at different resolutions. We ran LBM models directly on the characterized geometry and PNM on the equivalent 3D extracted network to determine single/two-phase flow properties during drainage and imbibition processes. Specifically, connectivity, absolute permeability, relative permeability curve, capillary pressure curve, and interface location are compared between models. We also did simulations on several subsamples from different locations including different domain sizes and orientations to encompass analysis of heterogeneity and isotropy. This work is primarily supported as part of the Center for Geologic Storage of CO2, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science and partially supported by the International Institute for Carbon-Neutral Energy Research (WPI-I2CNER) based at Kyushu University, Japan.

GEOMETRY AND CHARACTERISTICS OF THE HELIOSHEATH REVEALED IN THE FIRST FIVE YEARS OF INTERSTELLAR BOUNDARY EXPLORER OBSERVATIONS

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

Zirnstein, E. J.; McComas, D. J.; Schwadron, N. A.

2016-07-20

We investigate and interpret the geometry and characteristics of the inner heliosheath (IHS) plasma and their impact on the heliotail structure as observed in energetic neutral atom (ENA) maps acquired during the first 5 yr of Interstellar Boundary Explorer ( IBEX ) observations. In particular, IBEX observations of the heliotail reveal distinct, localized emission features (lobes) that provide a rich set of information about the properties and evolution of the heliosheath plasma downstream of the termination shock (TS). We analyze the geometry of the heliotail lobes and find that the plane intersecting the port and starboard heliotail lobe centers ismore » ∼6° from the solar equatorial plane, and the plane intersecting the north and south heliotail lobe centers is ∼90° from the solar equatorial plane, both indicating strong correlation with the fast–slow solar wind asymmetry, and thus reflecting the structure of the IHS flow around the Sun. We also analyze the key parameters and processes that form and shape the port and starboard lobes, which are distinctly different from the north and south lobes. By comparing IBEX ENA observations with results from a simplistic flow model of the heliosphere and a multicomponent description for pickup ions (PUIs) in the IHS, we find that the port and starboard lobe formation is driven by a thin IHS, large nose–tail asymmetry of the distance to the TS (and consequently, a large nose–tail asymmetry of the relative abundance of PUIs at the TS) and the energy-dependent removal of PUIs by charge exchange in the IHS.« less

Thermochemistry and electronic structure of small boron clusters (B(n), n = 5-13) and their anions.

PubMed

Truong, Ba Tai; Grant, Daniel J; Nguyen, Minh Tho; Dixon, David A

2010-01-21

Thermochemical parameters of a set of small-sized neutral (B(n)) and anionic (B(n)(-)) boron clusters, with n = 5-13, were determined using coupled-cluster theory CCSD(T) calculations with the aug-cc-pVnZ (n = D, T, and Q) basis sets extrapolated to the complete basis set limit (CBS) plus addition corrections and/or G3B3 calculations. Enthalpies of formation, adiabatic electron affinities (EA), vertical (VDE), and adiabatic (ADE) detachment energies were evaluated. Our calculated EAs are in good agreement with recent experiments (values in eV): B(5) (CBS, 2.29; G3B3, 2.48; exptl., 2.33 +/- 0.02), B(6) (CBS, 2.59; G3B3, 3.23; exptl., 3.01 +/- 0.04), B(7) (CBS, 2.62; G3B3, 2.67; exptl., 2.55 +/- 0.05), B(8) (CBS, 3.02; G3B3, 3.11; exptl., 3.02 +/- 0.02), B(9) (G3B3, 3.03; exptl., 3.39 +/- 0.06), B(10) (G3B3, 2.85; exptl., 2.88 +/- 0.09), B(11) (G3B4, 3.48;, exptl., 3.43 +/- 0.01), B(12) (G3B3, 2.33; exptl., 2.21 +/- 0.04), and B(13) (G3B3, 3.62; exptl., 3.78 +/- 0.02). The difference between the calculated adiabatic electron affinity and the adiabatic detachment energy for B(6) is due to the fact that the geometry of the anion is not that of the ground-state neutral. The calculated adiabatic detachment energies to the (3)A(u), C(2h) and (1)A(g), D(2h) excited states of B(6), which have geometries similar to the (1)A(g), D(2h) state of B(6)(-), are 2.93 and 3.06 eV, in excellent agreement with experiment. The VDEs were also well reproduced by the calculations. Partitioning of the electron localization functions into pi and sigma components allows probing of the partial and local delocalization in global nonaromatic systems. The larger clusters appear to exhibit multiple aromaticity. The binding energies per atom vary in a parallel manner for both neutral and anionic series and approach the experimental value for the heat of atomization of B. The resonance energies and the normalized resonance energies are convenient indices to quantify the stabilization of a cluster of elements.

Structural and biomechanical basis of sexual dimorphism in femoral neck fragility has its origins in growth and aging.

PubMed

Duan, Yunbo; Beck, Thomas J; Wang, Xiao-Fang; Seeman, Ego

2003-10-01

The structural basis for sex differences in femoral neck (FN) fragility was studied in 1196 subjects and 307 patients with hip fracture. The absolute and relative patterns of modeling and remodeling on the periosteal and endocortical envelopes during growth and aging produce changes in FN geometry and structure that results in FN fragility in both sexes and sexual dimorphism in hip fracture risk in old age. Femoral neck (FN) fragility in old age is usually attributed to age-related bone loss, while the sex differences in hip fracture rate are attributed to less bone loss in men than in women. The purpose of this study was to define the structural and biomechanical basis underlying the increase in FN fragility in elderly men and women and the structural basis of sex differences in hip fracture incidence in old age. We measured FN dimensions and areal bone mineral density in 1196 healthy subjects (801 females) 18-92 years of age and 307 patients (180 females) with hip fracture using DXA. We then used the DXA-derived FN areal bone mineral density (BMD) and measured periosteal diameter to estimate endocortical diameter, cortical thickness, section modulus (a measure of bending strength), and buckling ratio (indices for structural stability). Neither FN cortical thickness nor volumetric density differed in young adult women and men after height and weight adjustment. The sex differences in geometry were confined to the further displacement of the cortex from the FN neutral axis in young men, which produced 13.4% greater bending strength than in young women. Aging amplified this geometric difference; widening of the periosteal and endocortical diameters continued in both sexes but was greater in men, shifting the cortex even further from the neutral axis maintaining bending strength in men, not in women. In both sexes, less age-related periosteal than endocortical widening produced cortical thinning increasing the risk for structural failure by local buckling of the enlarged thin walled FN. Relative to age-matched controls, women and men with hip fractures had reduced cortical thickness, but FN periosteal diameter was increased in women and reduced in men, differences are likely to be originated in growth. The absolute and relative patterns of modeling and remodeling on the periosteal and endocortical envelopes during growth and aging produce changes in FN diameters, cortical thickness, and geometry that results in FN fragility in both sexes and sexual dimorphism in hip fracture risk in old age.

A possible connection between the spin temperature of damped Lyman α absorption systems and star formation history

NASA Astrophysics Data System (ADS)

Curran, S. J.

2017-09-01

We present a comprehensive analysis of the spin temperature/covering factor degeneracy, Tspin/f, in damped Lyman α absorption systems. By normalizing the upper limits and including these via a survival analysis, there is, as previously claimed, an apparent increase in Tspin/f with redshift at zabs ≳ 1. However, when we account for the geometry effects of an expanding Universe, neglected by the previous studies, this increase in Tspin at zabs ≳ 1 is preceded by a decrease at zabs ≲ 1. Using high resolution radio images of the background continuum sources, we can transform the Tspin/f degeneracy to T_spin/d_abs^{ 2}, where dabs is the projected linear size of the absorber. Again, there is no overall increase with redshift, although a dip at zabs ≈ 2 persists. Furthermore, we find d_abs^{ 2}/T_spin to follow a similar variation with redshift as the star formation rate, ψ*. This suggests that, although the total hydrogen column density, N_{H I}, shows little relation to ψ*, the fraction of the cold neutral medium, \\int τ_obs dv/N_{H I}, may. Therefore, further efforts to link the neutral gas with the star formation history should also consider the cool component of the gas.

Computational design of trimeric influenza-neutralizing proteins targeting the hemagglutinin receptor binding site

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

Strauch, Eva-Maria; Bernard, Steffen M.; La, David

Many viral surface glycoproteins and cell surface receptors are homo-oligomers1, 2, 3, 4, and thus can potentially be targeted by geometrically matched homo-oligomers that engage all subunits simultaneously to attain high avidity and/or lock subunits together. The adaptive immune system cannot generally employ this strategy since the individual antibody binding sites are not arranged with appropriate geometry to simultaneously engage multiple sites in a single target homo-oligomer. We describe a general strategy for the computational design of homo-oligomeric protein assemblies with binding functionality precisely matched to homo-oligomeric target sites5, 6, 7, 8. In the first step, a small protein ismore » designed that binds a single site on the target. In the second step, the designed protein is assembled into a homo-oligomer such that the designed binding sites are aligned with the target sites. We use this approach to design high-avidity trimeric proteins that bind influenza A hemagglutinin (HA) at its conserved receptor binding site. The designed trimers can both capture and detect HA in a paper-based diagnostic format, neutralizes influenza in cell culture, and completely protects mice when given as a single dose 24 h before or after challenge with influenza.« less

Gas-phase ion chemistry and organic chemistry-the story of a hybrid six sector mass spectrometer--the "AutoSpec 6F".

PubMed

Gerbaux, Pascal; Lamote, Luc; Van Haverbeke, Yves; Flammang, Robert; Brown, Jeffrey M

2012-01-01

The AutoSpec 6F mass spectrometer is a large, floor standing instrument comprising a pair of commercial EBE geometry (AutoSpec) mass spectrometers coupled in series to provide an hybrid EBE-EBE configuration, (E and B being respectively electrostatic and magnetic sectors.) It was designed in close collaboration between Professor R. Flammang and VG Analytical in Manchester, UK. It was equipped with five collision cells and allowed the recording of high energy CID (collision induced dissociation), MIKES (mass analyzed ion kinetic energy spectrometry) and NRMS (neutralization re-ionization mass spectrometry) data as well as consecutive MSn analyses. The field-free regions between sectors allowed the study of unimolecular decomposition products from long-lived metastable ions. The mass spectrometer became even more versatile when an RF-only quadrupole collision cell was installed between the second and the third electric sector. This allowed the study of associative ion/molecule reactions in the low kinetic energy regime. Bimolecular chemical reactions were performed inside the quadrupole cell when a neutral reagent was introduced and the reaction products were analyzed by high energy CID in the downstream sectors. This paper tells the history and summarizes the capabilities of this versatile instrument.

Electron heating by intense short-pulse lasers propagating through near-critical plasmas

NASA Astrophysics Data System (ADS)

Debayle, A.; Mollica, F.; Vauzour, B.; Wan, Y.; Flacco, A.; Malka, V.; Davoine, X.; Gremillet, L.

2017-12-01

We investigate the electron heating induced by a relativistic-intensity laser pulse propagating through a near-critical plasma. Using particle-in-cell simulations, we show that a specific interaction regime sets in when, due to the energy depletion caused by the plasma wakefield, the laser front profile has steepened to the point of having a length scale close to the laser wavelength. Wave breaking and phase mixing have then occurred, giving rise to a relativistically hot electron population following the laser pulse. This hot electron flow is dense enough to neutralize the cold bulk electrons during their backward acceleration by the wakefield. This neutralization mechanism delays, but does not prevent the breaking of the wakefield: the resulting phase mixing converts the large kinetic energy of the backward-flowing electrons into thermal energy greatly exceeding the conventional ponderomotive scaling at laser intensities > {10}21 {{{W}}{cm}}-2 and gas densities around 10% of the critical density. We develop a semi-numerical model, based on the Akhiezer-Polovin equations, which correctly reproduces the particle-in-cell-predicted electron thermal energies over a broad parameter range. Given this good agreement, we propose a criterion for full laser absorption that includes field-induced ionization. Finally, we show that our predictions still hold in a two-dimensional geometry using a realistic gas profile.

ORNL diagnostic and modeling development for LAPD ICRF experiments

NASA Astrophysics Data System (ADS)

Isler, R. C.; Caughman, J. B. O.; Lau, C.; Martin, E. H.; Perkins, R. J.; Compernolle, B. Van; Vincena, S.; Tripathi, S. K. P.; Gekelman, W.

2017-10-01

PPPL, UCLA, and ORNL scientists have recently collaborated on a three week ICRF campaign at the upgraded LAPD device to study near field-plasma interactions associated with a single strap antenna driven at 2.38 MHz with 100 kW of RF power. This poster highlights ORNL involvement through implementation of the following diagnostics: an optical emission probe to measure neutral density, a retarding field energy analyzer to measure fast ions, phase locked imaging to measure line integrated RF-driven optical emission fluctuations, and an RF compensated triple Langmuir probe to measure density and temperature. To interpret the results of the experimental campaign a 3D cold plasma finite element model with realistic antenna and vacuum vessel geometry was developed in COMSOL. A summary of these results will be discussed. Highlights include a proof of principle localized and spatially resolved measurement of the neutral density, a strong increase in RF-driven optical emission fluctuations directly in front of the RF antenna strap, a shift in fast ion energies near the plasma edge, and qualitative agreement between the COMSOL cold plasma model with the various diagnostics. Funded by the DOE OFES (DE-AC05-00OR22725, DE-AC02-09CH11466, and DE-FC02-07ER54918) and the Univ. of California (12-LR-237124).

State diagram of a three-sphere microswimmer in a channel

NASA Astrophysics Data System (ADS)

Daddi-Moussa-Ider, Abdallah; Lisicki, Maciej; Mathijssen, Arnold J. T. M.; Hoell, Christian; Goh, Segun; Bławzdziewicz, Jerzy; Menzel, Andreas M.; Löwen, Hartmut

2018-06-01

Geometric confinements are frequently encountered in soft matter systems and in particular significantly alter the dynamics of swimming microorganisms in viscous media. Surface-related effects on the motility of microswimmers can lead to important consequences in a large number of biological systems, such as biofilm formation, bacterial adhesion and microbial activity. On the basis of low-Reynolds-number hydrodynamics, we explore the state diagram of a three-sphere microswimmer under channel confinement in a slit geometry and fully characterize the swimming behavior and trajectories for neutral swimmers, puller- and pusher-type swimmers. While pushers always end up trapped at the channel walls, neutral swimmers and pullers may further perform a gliding motion and maintain a stable navigation along the channel. We find that the resulting dynamical system exhibits a supercritical pitchfork bifurcation in which swimming in the mid-plane becomes unstable beyond a transition channel height while two new stable limit cycles or fixed points that are symmetrically disposed with respect to the channel mid-height emerge. Additionally, we show that an accurate description of the averaged swimming velocity and rotation rate in a channel can be captured analytically using the method of hydrodynamic images, provided that the swimmer size is much smaller than the channel height.

Theoretical models of non-Maxwellian equilibria for one-dimensional collisionless plasmas

NASA Astrophysics Data System (ADS)

Allanson, O.; Neukirch, T.; Wilson, F.; Troscheit, S.

2016-12-01

It is ideal to use exact equilibrium solutions of the steady state Vlasov-Maxwell system to intialise collsionless simulations. However, exact equilibrium distribution functions (DFs) for a given macroscopic configuration are typically unknown, and it is common to resort to using `flow-shifted' Maxwellian DFs in their stead. These DFs may be consistent with a macrosopic system with the target number density and current density, but could well have inaccurate higher order moments. We present recent theoretical work on the `inverse problem in Vlasov-Maxwell equilibria', namely calculating an exact solution of the Vlasov equation for a specific given magnetic field. In particular, we focus on one-dimensional geometries in Cartesian (current sheets) coordinates.1. From 1D fields to Vlasov equilibria: Theory and application of Hermite Polynomials: (O. Allanson, T. Neukirch, S. Troscheit and F. Wilson, Journal of Plasma Physics, 82, 905820306 (2016) [28 pages, Open Access] )2. An exact collisionless equilibrium for the Force-Free Harris Sheet with low plasma beta: (O. Allanson, T. Neukirch, F. Wilson and S. Troscheit, Physics of Plasmas, 22, 102116 (2015) [11 pages, Open Access])3. Neutral and non-neutral collisionless plasma equilibria for twisted flux tubes: The Gold-Hoyle model in a background field (O. Allanson, F. Wilson and T. Neukirch, (2016)) (accepted, Physics of Plasmas)

Analysis Tools for the Ion Cyclotron Emission Diagnostic on DIII-D

NASA Astrophysics Data System (ADS)

Del Castillo, C. A.; Thome, K. E.; Pinsker, R. I.; Meneghini, O.; Pace, D. C.

2017-10-01

Ion cyclotron emission (ICE) waves are excited by suprathermal particles such as neutral beam particles and fusion products. An ICE diagnostic is in consideration for use at ITER, where it could provide important passive measurement of fast ions location and losses, which are otherwise difficult to determine. Simple ICE data analysis codes had previously been developed, but more sophisticated codes are required to facilitate data analysis. Several terabytes of ICE data were collected on DIII-D during the 2015-2017 campaign. The ICE diagnostic consists of antenna straps and dedicated magnetic probes that are both digitized at 200 MHz. A suite of Python spectral analysis tools within the OMFIT framework is under development to perform the memory-intensive analysis of this data. A fast and optimized analysis allows ready access to data visualizations as spectrograms and as plots of both frequency and time cuts of the data. A database of processed ICE data is being constructed to understand the relationship between the frequency and intensity of ICE and a variety of experimental parameters including neutral beam power and geometry, local and global plasma parameters, magnetic fields, and many others. Work supported in part by US DoE under the Science Undergraduate Laboratory Internship (SULI) program and under DE-FC02-04ER54698.

Prediction of the size distributions of methanol-ethanol clusters detected in VUV laser/time-of-flight mass spectrometry.

PubMed

Liu, Yi; Consta, Styliani; Shi, Yujun; Lipson, R H; Goddard, William A

2009-06-25

The size distributions and geometries of vapor clusters equilibrated with methanol-ethanol (Me-Et) liquid mixtures were recently studied by vacuum ultraviolet (VUV) laser time-of-flight (TOF) mass spectrometry and density functional theory (DFT) calculations (Liu, Y.; Consta, S.; Ogeer, F.; Shi, Y. J.; Lipson, R. H. Can. J. Chem. 2007, 85, 843-852). On the basis of the mass spectra recorded, it was concluded that the formation of neutral tetramers is particularly prominent. Here we develop grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) frameworks to compute cluster size distributions in vapor mixtures that allow a direct comparison with experimental mass spectra. Using the all-atom optimized potential for liquid simulations (OPLS-AA) force field, we systematically examined the neutral cluster size distributions as functions of pressure and temperature. These neutral cluster distributions were then used to derive ionized cluster distributions to compare directly with the experiments. The simulations suggest that supersaturation at 12 to 16 times the equilibrium vapor pressure at 298 K or supercooling at temperature 240 to 260 K at the equilibrium vapor pressure can lead to the relatively abundant tetramer population observed in the experiments. Our simulations capture the most distinct features observed in the experimental TOF mass spectra: Et(3)H(+) at m/z = 139 in the vapor corresponding to 10:90% Me-Et liquid mixture and Me(3)H(+) at m/z = 97 in the vapors corresponding to 50:50% and 90:10% Me-Et liquid mixtures. The hybrid GCMC scheme developed in this work extends the capability of studying the size distributions of neat clusters to mixed species and provides a useful tool for studying environmentally important systems such as atmospheric aerosols.

Global Specification of the Post-Sunset Equatorial Ionization Anomaly

NASA Astrophysics Data System (ADS)

Coker, C.; Dandenault, P. B.; Dymond, K.; Budzien, S. A.; Nicholas, A. C.; Chua, D. H.; McDonald, S. E.; Metzler, C. A.; Walker, P. W.; Scherliess, L.; Schunk, R. W.; Gardner, L. C.; Zhu, L.

2012-12-01

The Special Sensor Ultraviolet Limb Imager (SSULI) on the Defense Meteorological Satellite Program (DMSP) is used to specify the post-sunset Equatorial Ionization Anomaly. Ultraviolet emission profiles of 135.6 nm and 91.1 nm emissions from O++ e recombination are measured in successive altitude scans along the orbit of the satellite. The overlapping sample geometry provides for a high resolution reconstruction of the ionosphere in altitude and latitude for each pass of the satellite. Emission profiles are ingested by the Global Assimilation of Ionospheric Measurements (GAIM) space weather model, which was developed by Utah State University and is run operationally at the Air Force Weather Agency (AFWA). The resulting specification of the equatorial ionosphere reveals significant variability in the postsunset anomaly, which is reflective of the driving space weather processes, namely, electric fields and neutral winds. Significant longitudinal and day-to-day variability in the magnitude (or even existence) of the post-sunset anomaly reveal the influence of atmospheric tides and waves as well as geomagnetic disturbances on the pre-reversal enhancement of the electric field. Significant asymmetry between anomaly crests reveals the influence of atmospheric tides and waves on meridional neutral winds. A neutral wind parallel to the magnetic field line pushes plasma up (or down) the field lines, which raises (or lowers) the altitude of the crests and modifies the horizontal location and magnitude of the crests. The variability in the post-sunset anomaly is one of the largest sources of error in ionospheric specification models. The SSULI instrument provides critical data towards the reduction of this specification error and the determination of key driver parameters used in ionospheric forecasting. Acknowledgements: This research was supported by the USAF Space and Missile Systems Center (SMC), the Naval Research Laboratory (NRL) Base Program, and the Office of Naval Research (ONR).

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

Bzowski, M.; Kubiak, M. A.; Sokol, J. M.

Because of its high ionization potential and weak interaction with hydrogen, neutral interstellar helium (NISHe) is almost unaffected at the heliospheric interface with the interstellar medium and freely enters the solar system. This second most abundant species provides some of the best information on the characteristics of the interstellar gas in the local interstellar cloud. The Interstellar Boundary Explorer (IBEX) is the second mission to directly detect NISHe. We present a comparison between recent IBEX NISHe observations and simulations carried out using a well-tested quantitative simulation code. Simulation and observation results compare well for times when measured fluxes are dominatedmore » by NISHe (and contributions from other species are small). Differences between simulations and observations indicate a previously undetected secondary population of neutral helium, likely produced by interaction of interstellar helium with plasma in the outer heliosheath. Interstellar neutral parameters are statistically different from previous in situ results obtained mostly from the GAS/Ulysses experiment, but they do agree with the local interstellar flow vector obtained from studies of interstellar absorption: the newly established flow direction is ecliptic longitude 79.{sup 0}2, latitude -5.{sup 0}1, the velocity is {approx}22.8 km s{sup -1}, and the temperature is 6200 K. These new results imply a markedly lower absolute velocity of the gas and thus significantly lower dynamic pressure on the boundaries of the heliosphere and different orientation of the Hydrogen Deflection Plane compared to prior results from Ulysses. A different orientation of this plane also suggests a new geometry of the interstellar magnetic field, and the lower dynamic pressure calls for a compensation by other components of the pressure balance, most likely a higher density of interstellar plasma and strength of interstellar magnetic field.« less

Generalized Breit-Wigner treatment of molecular transport: Charging effects in a single decanedithiol molecule

NASA Astrophysics Data System (ADS)

Cabrera-Tinoco, Hugo Andres; Moreira, Augusto C. L.; de Melo, Celso P.

2018-05-01

We examine the relative contribution of ballistic and elastic cotunneling mechanisms to the charge transport through a single decanedithiol molecule linked to two terminal clusters of gold atoms. For this, we first introduced a conceptual model that permits a generalization of the Breit-Wigner scattering formalism where the cation, anion, and neutral forms of the molecule can participate with different probabilities of the charge transfer process, but in a simultaneous manner. We used a density functional theory treatment and considered the fixed geometry of each charge state to calculate the corresponding eigenvalues and eigenvectors of the extended system for different values of the external electric field. We have found that for the ballistic transport the HOMO and LUMO of the neutral species play a key role, while the charged states give a negligible contribution. On the other hand, an elastic cotunneling charge transfer can occur whenever a molecular orbital (MO) of the cation or anion species, even if localized in just one side of the molecule-gold clusters complex, has energy close to that of a delocalized MO of the neutral species. Under these conditions, a conduction channel is formed throughout the entire system, in a process that is controlled by the degree of resonance between the MOs involved. Our results indicate that while different charge transfer mechanisms contribute to the overall charge transport, quantum effects such as avoided-crossing situations between relevant frontier MOs can be of special importance. In these specific situations, the interchange of spatial localization of two MOs involved in the crossing can open a new channel of charge transfer that otherwise would not be available.

THE LYMAN ALPHA REFERENCE SAMPLE. V. THE IMPACT OF NEUTRAL ISM KINEMATICS AND GEOMETRY ON Lyα ESCAPE

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

Rivera-Thorsen, Thøger E.; Hayes, Matthew; Östlin, Göran

2015-05-20

We present high-resolution far-UV spectroscopy of the 14 galaxies of the Lyα Reference Sample; a sample of strongly star-forming galaxies at low redshifts (0.028 < z < 0.18). We compare the derived properties to global properties derived from multi-band imaging and 21 cm H i interferometry and single-dish observations, as well as archival optical SDSS spectra. Besides the Lyα line, the spectra contain a number of metal absorption features allowing us to probe the kinematics of the neutral ISM and evaluate the optical depth and and covering fraction of the neutral medium as a function of line of sight velocity.more » Furthermore, we show how this, in combination with the precise determination of systemic velocity and good Lyα spectra, can be used to distinguish a model in which separate clumps together fully cover the background source, from the “picket fence” model named by Heckman et al. We find that no one single effect dominates in governing Lyα radiative transfer and escape. Lyα escape in our sample coincides with a maximum velocity-binned covering fraction of ≲0.9 and bulk outflow velocities of ≳50 km s{sup −1}, although a number of galaxies show these characteristics and yet little or no Lyα escape. We find that Lyα peak velocities, where available, are not consistent with a strong backscattered component, but rather with a simpler model of an intrinsic emission line overlaid by a blueshifted absorption profile from the outflowing wind. Finally, we find a strong anticorrelation between Hα equivalent width and maximum velocity-binned covering factor, and propose a heuristic explanatory model.« less

Spectrophotometric study of Saturn's main rings by means of Monte Carlo ray-tracing and Hapke's theory

NASA Astrophysics Data System (ADS)

Ciarniello, Mauro; Filacchione, Gianrico; D'Aversa, Emiliano; Cuzzi, Jeffrey N.; Capaccioni, Fabrizio; Hedman, Matthew M.; Dalle Ore, Cristina M.; Nicholson, Philip D.; Clark, Roger Nelson; Brown, Robert H.; Cerroni, Priscilla; Spilker, Linda

2017-10-01

This work is devoted to the investigation of the spectrophotometric properties of Saturn's rings from Cassini-VIMS (Visible and Infrared Mapping Spectrometer) observations. The dataset used for this analysis is represented by ten radial spectrograms of the rings which have been derived in Filacchione et al. (2014) by radial mosaics produced by VIMS. Spectrograms report the measured radiance factor of the main Saturn's rings as a function of both radial distance (from 73.500 to 141.375 km) and wavelength (0.35-5.1 µm) for different observation geometries (phase angle ranging in the 1.9°-132.2° interval). We take advantage of a Monte Carlo ray-tracing routine to characterize the photometric behavior of the rings at each wavelength and derive the spectral Bond albedo of rings particles. This quantity is used to infer the composition of the regolith covering rings particles by applying Hapke's theory. Four different regions, characterized by different optical depths, and respectively located in the C ring, inner B ring, mid B ring and A ring, have been investigated. Results from spectral modeling indicate that rings spectrum can be described by water ice with minimal inclusion of organic materials (tholin, < 1%) mixed with variable amounts of a neutral absorber such as amorphous carbon and amorphous silicates. The abundance of the neutral absorber anti-correlates with the optical depth of the investigated regions, being maximum in the thinnest C ring and minimum in the thickest mid B ring. This distribution of the neutral absorber is interpreted as the result of a contamination by exogenous material, which is more effective in the less dense regions of the rings because of their lower content of pure water ice.

Development of a 1.5D plasma transport code for coupling to full orbit runaway electron simulations

NASA Astrophysics Data System (ADS)

Lore, J. D.; Del Castillo-Negrete, D.; Baylor, L.; Carbajal, L.

2017-10-01

A 1.5D (1D radial transport + 2D equilibrium geometry) plasma transport code is being developed to simulate runaway electron generation, mitigation, and avoidance by coupling to the full-orbit kinetic electron transport code KORC. The 1.5D code solves the time-dependent 1D flux surface averaged transport equations with sources for plasma density, pressure, and poloidal magnetic flux, along with the Grad-Shafranov equilibrium equation for the 2D flux surface geometry. Disruption mitigation is simulated by introducing an impurity neutral gas `pellet', with impurity densities and electron cooling calculated from ionization, recombination, and line emission rate coefficients. Rapid cooling of the electrons increases the resistivity, inducing an electric field which can be used as an input to KORC. The runaway electron current is then included in the parallel Ohm's law in the transport equations. The 1.5D solver will act as a driver for coupled simulations to model effects such as timescales for thermal quench, runaway electron generation, and pellet impurity mixtures for runaway avoidance. Current progress on the code and details of the numerical algorithms will be presented. Work supported by the US DOE under DE-AC05-00OR22725.

Search for global-minimum geometries of medium-sized germanium clusters. II. Motif-based low-lying clusters Ge21-Ge29

NASA Astrophysics Data System (ADS)

Yoo, S.; Zeng, X. C.

2006-05-01

We performed a constrained search for the geometries of low-lying neutral germanium clusters GeN in the size range of 21⩽N⩽29. The basin-hopping global optimization method is employed for the search. The potential-energy surface is computed based on the plane-wave pseudopotential density functional theory. A new series of low-lying clusters is found on the basis of several generic structural motifs identified previously for silicon clusters [S. Yoo and X. C. Zeng, J. Chem. Phys. 124, 054304 (2006)] as well as for smaller-sized germanium clusters [S. Bulusu et al., J. Chem. Phys. 122, 164305 (2005)]. Among the generic motifs examined, we found that two motifs stand out in producing most low-lying clusters, namely, the six/nine motif, a puckered-hexagonal-ring Ge6 unit attached to a tricapped trigonal prism Ge9, and the six/ten motif, a puckered-hexagonal-ring Ge6 unit attached to a bicapped antiprism Ge10. The low-lying clusters obtained are all prolate in shape and their energies are appreciably lower than the near-spherical low-energy clusters. This result is consistent with the ion-mobility measurement in that medium-sized germanium clusters detected are all prolate in shape until the size N ˜65.

Structure of thallium(III) chloride, bromide, and cyanide complexes in aqueous solution

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

Blixt, J.; Glaser, J.; Sandstroem, M.

1995-05-10

The structures of the hydrated thallium(III) halide and pseudohalide complexes, [TlX{sub n}(OH{sub 2}){sub m}]{sup (3-d)+}, X = Cl, Br, CN, in aqueous solution have been studied by a combination of X-ray absorption fine structure spectroscopy (XAFS), large-angle X-ray scattering (LAXS), and vibrational spectroscopic (Raman and IR) techniques including far-infrared studies of aqueous solutions and some solid phases with known structures. The vibrational Tl-X frequencies of all complexes are reported, force constants are calculated using normal coordinate analysis, and assignments are given. The structural results are consistent with octahedral six-coordination for the cationic complexes Tl(OH{sub 2}){sub 6}{sup 3$PLU}, TlX(OH{sub 2}){sub 5}{supmore » 2+}, and trans-TlX{sub 2}(OH{sub 2}){sub 4}{sup +}. The coordination geometry changes to trigonal bipyramidal for the neutral TlBr{sub 3}(OH{sub 2}){sub 2} complex and possibly also for TlCl{sub 3}(OH{sub 2}){sub 2}. The TlX{sub 4}{sup -} complexes are all tetrahedral. Higher chloride complexes, TlCl{sub 5}(OH{sub 2}){sup 2-} and TlCl{sub 6}{sup 3-}, are formed and have again octahedral coordination geometry. 65 refs., 7 figs., 5 tabs.« less

DFT Study of Optical Properties of Pt-based Complexes

NASA Astrophysics Data System (ADS)

Oprea, Corneliu I.; Dumbravǎ, Anca; Moscalu, Florin; Nicolaides, Atnanassios; Gîrţu, Mihai A.

2010-01-01

We report Density Functional Theory (DFT) calculations providing the geometrical and electronic structures, as well as the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes (CH2)n-(C8H10)Pt(PH3)2, where n = 0, 1, and 2, in their neutral and oxidized states. All complexes were geometry optimized for the singlet ground state in vacuum using DFT methods with B3LYP exchange-correlation functional and the Effective Core Potential LANL2DZ basis set, within the frame of Gaussian03 quantum chemistry package. We find the coordination geometry of Pt to be distorted square planar, with dihedral angles ranging from 0°, for n = 0 and 1, which have C2V symmetry to 3.4°, for n = 2 with C2 symmetry. The Mulliken charge analysis allows a discussion of the oxidation state of the Pt ion. Electronic transitions were calculated at the same level of theory by means of Time Dependant-DFT. For n = 2 the electronic absorption bands are located in the UV region of the spectrum, the transitions being assigned to metal to ligand charge transfers. The relevance of these Pt-based compounds as possible pigments for dye-sensitized solar cells is discussed.

Spectroscopic, cyclic voltammetric and biological studies of transition metal complexes with mixed nitrogen-sulphur (NS) donor macrocyclic ligand derived from thiosemicarbazide

NASA Astrophysics Data System (ADS)

Chandra, Sulekh; Gupta, Lokesh Kumar; Sangeetika

2005-11-01

The complexation of new mixed thia-aza-oxa macrocycle viz., 2,12-dithio-5,9,14,18-tetraoxo-7,16-dithia-1,3,4,10,11,13-hexaazacyclooctadecane containing thiosemicarba-zone unit with a series of transition metals Co(II), Ni(II) and Cu(II) has been investigated, by different spectroscopic techniques. The structural features of the ligand have been studied by EI-mass, 1H NMR and IR spectral techniques. Elemental analyses, magnetic moment susceptibility, molar conductance, IR, electronic, and EPR spectral studies characterized the complexes. Electronic absorption and IR spectra of the complexes indicate octahedral geometry for chloro, nitrato, thiocyanato or acetato complexes. The dimeric and neutral nature of the sulphato complexes are confirmed from magnetic susceptibility and low conductance values. Electronic spectra suggests square-planar geometry for all sulphato complexes. The redox behaviour was studied by cyclic voltammetry, show metal-centered reduction processes for all complexes. The complexes of copper show both oxidation and reduction process. The redox potentials depend on the conformation of central atom in the macrocyclic complexes. Newly synthesized macrocyclic ligand and its transition metal complexes show markedly growth inhibitory activity against pathogenic bacterias and plant pathogenic fungi under study. Most of the complexes have higher activity than that of the metal free ligand.

The role of sexual abuse on functional neuroimaging markers associated with major depressive disorder.

PubMed

Skokauskas, Norbert; Carballedo, Angela; Fagan, Andrew; Frodl, Thomas

2015-10-01

Victims of child sexual abuse can develop depression and other mental health conditions that follow them well into adulthood. This study aimed to clarify the role of sexual abuse (SA) on functional imaging markers associated with MDD. Thirty-seven patients with MDD only; and 13 patients with both MDD and SA and 43 healthy controls performed emotional attention shifting tasks during fMRI session. Clinical diagnoses were made by consultant psychiatrists based on the DSM-IV-TR criteria and diagnoses were confirmed using SCID-I. Magnetic resonance images were obtained with a Philips Achieva 3 Tesla MRI scanner. Short form childhood trauma questionnaire, Hamilton Rating Scale for Depression and Beck's Depression Inventory were also employed. Data were analysed with Statistical Parametric Mapping 8 (SPM8). Using the contrast judgment of emotion minus judgment of geometry following emotional neutral stimuli, patients with MDD showed significantly reduced activation in comparison to healthy controls in the area of the right fusiform gyrus. With the contrast judgment of emotion minus judgment of geometry following emotional negative stimuli, participants with MDD and SA showed significantly higher activation in the area of the left inferior parietal lobe in comparison to participants with MDD without SA. The history of sexual abuse affects functional neuroimaging markers associated with major depressive disorder.

Study of lithium cation in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics.

PubMed

Li, Xin; Yang, Zhong-Zhi

2005-05-12

We present a potential model for Li(+)-water clusters based on a combination of the atom-bond electronegativity equalization and molecular mechanics (ABEEM/MM) that is to take ABEEM charges of the cation and all atoms, bonds, and lone pairs of water molecules into the intermolecular electrostatic interaction term in molecular mechanics. The model allows point charges on cationic site and seven sites of an ABEEM-7P water molecule to fluctuate responding to the cluster geometry. The water molecules in the first sphere of Li(+) are strongly structured and there is obvious charge transfer between the cation and the water molecules; therefore, the charge constraint on the ionic cluster includes the charged constraint on the Li(+) and the first-shell water molecules and the charge neutrality constraint on each water molecule in the external hydration shells. The newly constructed potential model based on ABEEM/MM is first applied to ionic clusters and reproduces gas-phase state properties of Li(+)(H(2)O)(n) (n = 1-6 and 8) including optimized geometries, ABEEM charges, binding energies, frequencies, and so on, which are in fair agreement with those measured by available experiments and calculated by ab initio methods. Prospects and benefits introduced by this potential model are pointed out.

Gyrokinetic simulation of edge blobs and divertor heat-load footprint

NASA Astrophysics Data System (ADS)

Chang, C. S.; Ku, S.; Hager, R.; Churchill, M.; D'Azevedo, E.; Worley, P.

2015-11-01

Gyrokinetic study of divertor heat-load width Lq has been performed using the edge gyrokinetic code XGC1. Both neoclassical and electrostatic turbulence physics are self-consistently included in the simulation with fully nonlinear Fokker-Planck collision operation and neutral recycling. Gyrokinetic ions and drift kinetic electrons constitute the plasma in realistic magnetic separatrix geometry. The electron density fluctuations from nonlinear turbulence form blobs, as similarly seen in the experiments. DIII-D and NSTX geometries have been used to represent today's conventional and tight aspect ratio tokamaks. XGC1 shows that the ion neoclassical orbit dynamics dominates over the blob physics in setting Lq in the sample DIII-D and NSTX plasmas, re-discovering the experimentally observed 1/Ip type scaling. Magnitude of Lq is in the right ballpark, too, in comparison with experimental data. However, in an ITER standard plasma, XGC1 shows that the negligible neoclassical orbit excursion effect makes the blob dynamics to dominate Lq. Differently from Lq 1mm (when mapped back to outboard midplane) as was predicted by simple-minded extrapolation from the present-day data, XGC1 shows that Lq in ITER is about 1 cm that is somewhat smaller than the average blob size. Supported by US DOE and the INCITE program.

Energy distribution functions of kilovolt ions parallel and perpendicular to the magnetic field of a modified Penning discharge

NASA Technical Reports Server (NTRS)

Roth, R. J.

1973-01-01

The distribution function of ion energy parallel to the magnetic field of a modified Penning discharge has been measured with a retarding potential energy analyzer. These ions escaped through one of the throats of the magnetic mirror geometry. Simultaneous measurements of the ion energy distribution function perpendicular to the magnetic field have been made with a charge exchange neutral detector. The ion energy distribution functions are approximately Maxwellian, and the parallel and perpendicular kinetic temperatures are equal within experimental error. These results suggest that turbulent processes previously observed in this discharge Maxwellianize the velocity distribution along a radius in velocity space and cause an isotropic energy distribution. When the distributions depart from Maxwellian, they are enhanced above the Maxwellian tail.

Interpretation of the molecular fluxes measured at the periphery of a magnetically confined plasma

NASA Astrophysics Data System (ADS)

Liu-Hinz, C.; Terreault, B.; Martin, F.

1995-04-01

A new instrument ("Variable Geometry Sniffer Probe" or VGSP), allowing one to sample and mass analyse atoms, ions or molecules moving in different directions and at different locations at the periphery of a plasma, has been built and used in plasma edge studies in the TdeV tokamak. Three different regimes of particle sampling have been identified. First, the VGSP can measure the fluxes of hydrogen and impurity molecules issuing from the walls. Second, it has the capability of detecting low energy charge-exchange and Franck-Condon neutrals. Finally, there is a parallel ion flux sampling regime, for which it is shown that both the connection lengths to the divertor plates and the X × B plasma flows induced by edge electric fields play major roles.

Coulomb Mediated Hybridization of Excitons in Coupled Quantum Dots.

PubMed

Ardelt, P-L; Gawarecki, K; Müller, K; Waeber, A M; Bechtold, A; Oberhofer, K; Daniels, J M; Klotz, F; Bichler, M; Kuhn, T; Krenner, H J; Machnikowski, P; Finley, J J

2016-02-19

We report Coulomb mediated hybridization of excitonic states in optically active InGaAs quantum dot molecules. By probing the optical response of an individual quantum dot molecule as a function of the static electric field applied along the molecular axis, we observe unexpected avoided level crossings that do not arise from the dominant single-particle tunnel coupling. We identify a new few-particle coupling mechanism stemming from Coulomb interactions between different neutral exciton states. Such Coulomb resonances hybridize the exciton wave function over four different electron and hole single-particle orbitals. Comparisons of experimental observations with microscopic eight-band k·p calculations taking into account a realistic quantum dot geometry show good agreement and reveal that the Coulomb resonances arise from broken symmetry in the artificial semiconductor molecule.

Superconducting shielding with Pb and Nb tubes for momentum sensitive measurements of neutral antimatter

NASA Astrophysics Data System (ADS)

Hinterberger, A.; Gerber, S.; Doser, M.

2017-09-01

In this paper we report on measurements and simulations of superconducting tubes in the presence of inhomogeneous externally applied magnetic fields in a cryogenic environment. The shielding effect is studied for two different tube materials, Pb and Nb, employing Hall sensors in a tabletop experiment. The measured internal and external fields of the tubes agree with the theory of the Meissner-Ochsenfeld effect [1], field trapping of type 2 superconductors, phase transitions and tube geometries. The obtained measurements are compared to a finite element simulation. Next, the simulation model is applied to estimate the shielding effect in the vicinity of a cryogenic Penning trap experiment. The controlled suppression of external magnetic fields is important for future precision experiments in atomic and antimatter physics in cryogenic environments.

Studies of the generation mechanisms of steady vortex formations in the channels of nuclear-power installations for purposes of improving the reliability and safety of their work

NASA Astrophysics Data System (ADS)

Mitrofanova, O.

2017-01-01

The analysis of the results of experimental researches on revealing the mechanisms of vortex formation in channels of complex geometry in the neutral and conductive media is carried out. The directions of researches related to the study of mechanisms of vortex generation and accumulation of energy by large-scale vortex structures are considered for the possibility of predictions of the man-made accidents and catastrophic natural phenomena. The main goal of ongoing investigations is the solution of the task aimed at improving the safety of nuclear power installations and, in particular, of the fast neutron reactors with liquid-metal coolants, and the prevention of emergency modes arising from acoustic, magnetic and hydrodynamic resonance effects.

A tangentially viewing fast ion D-alpha diagnostic for NSTX.

PubMed

Bortolon, A; Heidbrink, W W; Podestà, M

2010-10-01

A second fast ion D-alpha (FIDA) installation is planned at NSTX to complement the present perpendicular viewing FIDA diagnostics. Following the present diagnostic scheme, the new diagnostic will consist of two instruments: a spectroscopic diagnostic that measures fast ion spectra and profiles at 16 radial points with 5-10 ms resolution and a system that uses a band pass filter and photomultiplier to measure changes in FIDA light with 50 kHz sampling rate. The new pair of FIDA instruments will view the heating beams tangentially. The viewing geometry minimizes spectral contamination by beam emission or edge sources of background emission. The improved velocity-space resolution will provide detailed information about neutral-beam current drive and about fast ion acceleration and transport by injected radio frequency waves and plasma instabilities.

Composite fermions on a torus

NASA Astrophysics Data System (ADS)

Pu, Songyang; Wu, Ying-Hai; Jain, J. K.

2017-11-01

We achieve an explicit construction of the lowest Landau level (LLL) projected wave functions for composite fermions in the periodic (torus) geometry. To this end, we first demonstrate how the vortex attachment of the composite fermion (CF) theory can be accomplished in the torus geometry to produce the "unprojected" wave functions satisfying the correct (quasi)periodic boundary conditions. We then consider two methods for projecting these wave functions into the LLL. The direct projection produces valid wave functions but can be implemented only for very small systems. The more powerful and more useful projection method of Jain and Kamilla fails in the torus geometry because it does not preserve the periodic boundary conditions and thus takes us out of the original Hilbert space. We have succeeded in constructing a modified projection method that is consistent with both the periodic boundary conditions and the general structure of the CF theory. This method is valid for a large class of states of composite fermions, called "proper states," which includes the incompressible ground states at electron filling factors ν =n/2 p n +1 , their charged and neutral excitations, and also the quasidegenerate ground states at arbitrary filling factors of the form ν =ν/*2pν*+1 , where n and p are integers and ν* is the CF filling factor. Comparison with exact results known for small systems for the ground and excited states at filling factors ν =1 /3 , 2/5, and 3/7 demonstrates our LLL-projected wave functions to be extremely accurate representations of the actual Coulomb eigenstates. Our construction enables the study of large systems of composite fermions on the torus, thereby opening the possibility of investigating numerous interesting questions and phenomena.

Ab initio study of the structural properties of ascorbic acid (vitamin C)

NASA Astrophysics Data System (ADS)

Allen, Reeshemah N.; Shukla, M. K.; Reed, Demarcio; Leszczynski, Jerzy

Geometries of the neutral and ionic tautomeric species of ascorbic acid were optimized at the density functional theory (DFT) level using the B3LYP functional. The radical species were evaluated using the unrestricted B3LYP method. Single-point energy calculations were also performed using the Møller-Plesset (MP2) and unrestricted MP2 (UMP2) methods for the closed-shell and open-shell systems, respectively. The effects of aqueous solution were evaluated using the conducting polarized continuum model (CPCM) and polarized continuum model (PCM). The geometries of most stable radicals in the respective groups were also optimized in the water solution using the CPCM model at the UB3LYP level. All calculation were performed using the 6-311++G(d,p) basis set. The nature of stationary points on the gas phase potential energy surfaces (PESs) was evaluated using vibrational frequency calculations; all geometries characterize local minima. The species obtained by the deprotonation of the O3 site is the most stable monoanion of ascorbic acid. For the radical species, the structure obtained by the dehydrogenation of the O3 site is the most stable monoradical. Among the radical anions, the species obtained by the deprotonation of the O3 site and subsequent dehydrogenation of the O2 site is the most stable in the gas phase and in an aqueous medium. The computed isotropic hyperfine coupling constants of this species were found to be in good agreement with the experimental data. Our investigation also supports the earlier findings that the oxidized species of ascorbic acid in water solution by the OH? radical is radical anion of the AAO?3O-2 form. The spin densities and molecular electrostatic potentials are also discussed.

Simulation study of free-energy barriers in the wetting transition of an oily fluid on a rough surface with reentrant geometry.

PubMed

Savoy, Elizabeth S; Escobedo, Fernando A

2012-11-20

When in contact with a rough solid surface, fluids with low surface tension, such as oils and alkanes, have their lowest free energy in the fully wetted state. For applications where nonwetting by these phillic fluids is desired, some barrier must be introduced to maintain the nonwetted composite state. One way to create this free-energy barrier is to fabricate roughness with reentrant geometry, but the question remains as to whether the free-energy barrier is sufficiently high to prevent wetting. Our goal is to quantify the free-energy landscape for the wetting transition of an oily fluid on a surface of nails and identify significant surface features and conditions that maximize the wetting free-energy barrier (ΔGfwd*). This is a departure from most work on wetting, which focuses on the equilibrium composite and wetted states. We use boxed molecular dynamics (BXD) (Glowacki, D. R.; Paci, E.; Shalashilin, D. V. J. Phys. Chem. B2009, 113, 16603-16611) with a modified control scheme to evaluate both the thermodynamics and kinetics of the transition over a range of surface affinities (chemistry). We find that the reentrant geometry of the nails does create a free-energy barrier to transition for phillic chemistry whereas a corresponding system on straight posts wets spontaneously and, that doubling the nail height more than doubles ΔGfwd*. For neutral to phillic chemistry, the dewetting free-energy barrier is at least an order of magnitude higher than that for wetting, indicating an essentially irreversible wetting transition. Transition rates from BXD simulations and the associated trends agree well with those in our previous study that used forward flux sampling to compute transition rates for similar systems.

Studies of an extractor geometry magnetically insulated ion diode with an exploding metal film anode plasma

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

Rondeau, G.D.

1989-01-01

Magnetically insulated diodes (MIDs) are of interest as ion sources for inertial confinement fusion. The authors examined several issues that are of concern with MIDs, including ion turn-on delay and anode plasma production, and diode impedance history and particle current scaling with the applied magnetic field and gas spacing. The LION pulsed power generator (1.5 MV, 4 {Omega}, 40 ns pulse length) was used to power an extractor geometry magnetically insulated (radical magnetic field) ion beam diode. The diode was studied with three anode configurations. In the first, with epoxy-filled-groove (epoxy) anodes, scaling of the ion and electron currents withmore » the gap and the magnetic field was examined. He found that the observed ion current is consistent with a diode model that has been successful with barrel geometry MIDs. The electron leakage current scaled proportionally to 1/Bd{sup 2}, where d is the anode-cathode gap spacing and B is the magnetic field strength. Studies of ion beam propagation in vacuum showed that space charge non-neutrality near the magnetic field coils caused the beam to expand initially. Later in the ion pulse (20 to 30 ns), the beam expansion became much less severe. The second anode configuration utilized an electron collector protruding above an epoxy anode surface. With the collector, he observed less bremsstrahlung across the active anode region. The last anode configuration studied was the exploding metal film active anode plasma source (EMFAAPS). Current from the accelerator was directed by an electron collector or a plasma opening switch through a thin aluminum film, which exploded to form the anode plasma.« less

Gender, smoking, body size, and aneurysm geometry influence the biomechanical rupture risk of abdominal aortic aneurysms as estimated by finite element analysis.

PubMed

Lindquist Liljeqvist, Moritz; Hultgren, Rebecka; Siika, Antti; Gasser, T Christian; Roy, Joy

2017-04-01

Finite element analysis (FEA) has been suggested to be superior to maximal diameter measurements in predicting rupture of abdominal aortic aneurysms (AAAs). Our objective was to investigate to what extent previously described rupture risk factors were associated with FEA-estimated rupture risk. One hundred forty-six patients with an asymptomatic AAA of a 40- to 60-mm diameter were retrospectively identified and consecutively included. The patients' computed tomography angiograms were analyzed by FEA without (neutral) and with (specific) input of patient-specific mean arterial pressure (MAP), gender, family history, and age. The maximal wall stress/wall strength ratio was described as a rupture risk equivalent diameter (RRED), which translated this ratio into an average aneurysm diameter of corresponding rupture risk. In multivariate linear regression, RRED neutral increased with female gender (3.7 mm; 95% confidence interval [CI], 0.13-7.3) and correlated with patient height (0.27 mm/cm; 95% CI, 0.11-0.43) and body surface area (BSA, 16 mm/m 2 ; 95% CI, 8.3-24) and inversely with body mass index (BMI, -0.40 mm/kg m -2 ; 95% CI, -0.75 to -0.054) in a wall stress-dependent manner. Wall stress-adjusted RRED neutral was raised if the patient was currently smoking (1.1 mm; 95% CI, 0.21-1.9). Age, MAP, family history, and patient weight were unrelated to RRED neutral . In specific FEA, RRED specific increased with female gender, MAP, family history positive for AAA, height, and BSA, whereas it was inversely related to BMI. All results were independent of aneurysm diameter. Peak wall stress and RRED correlated with aneurysm diameter and lumen volume. Female gender, current smoking, increased patient height and BSA, and low BMI were found to increase the mechanical rupture risk of AAAs. Previously described rupture risk factors may in part be explained by patient characteristic-dependent variations in aneurysm biomechanics. Copyright © 2016 Society for Vascular Surgery. Published by Elsevier Inc. All rights reserved.

Magnetic Field Effects and Electromagnetic Wave Propagation in Highly Collisional Plasmas.

NASA Astrophysics Data System (ADS)

Bozeman, Steven Paul

The homogeneity and size of radio frequency (RF) and microwave driven plasmas are often limited by insufficient penetration of the electromagnetic radiation. To investigate increasing the skin depth of the radiation, we consider the propagation of electromagnetic waves in a weakly ionized plasma immersed in a steady magnetic field where the dominant collision processes are electron-neutral and ion-neutral collisions. Retaining both the electron and ion dynamics, we have adapted the theory for cold collisionless plasmas to include the effects of these collisions and obtained the dispersion relation at arbitrary frequency omega for plane waves propagating at arbitrary angles with respect to the magnetic field. We discuss in particular the cases of magnetic field enhanced wave penetration for parallel and perpendicular propagation, examining the experimental parameters which lead to electromagnetic wave propagation beyond the collisional skin depth. Our theory predicts that the most favorable scaling of skin depth with magnetic field occurs for waves propagating nearly parallel to B and for omega << Omega_{rm e} where Omega_{rm e} is the electron cyclotron frequency. The scaling is less favorable for propagation perpendicular to B, but the skin depth does increase for this case as well. Still, to achieve optimal wave penetration, we find that one must design the plasma configuration and antenna geometry so that one generates primarily the appropriate angles of propagation. We have measured plasma wave amplitudes and phases using an RF magnetic probe and densities using Stark line broadening. These measurements were performed in inductively coupled plasmas (ICP's) driven with a standard helical coil, a reverse turn (Stix) coil, and a flat spiral coil. Density measurements were also made in a microwave generated plasma. The RF magnetic probe measurements of wave propagation in a conventional ICP with wave propagation approximately perpendicular to B show an increase in skin depth with magnetic field and a damping of the effect of B with pressure. The flat coil geometry which launches waves more nearly parallel to B allows enhanced wave penetration at higher pressures than the standard helical coil.

Effect of Inductive Coil Geometry on the Thrust Efficiency of a Microwave Assisted Discharge Inductive Plasma Accelerator

NASA Technical Reports Server (NTRS)

Hallock, Ashley; Polzin, Kurt; Emsellem, Gregory

2012-01-01

Pulsed inductive plasma thrusters [1-3] are spacecraft propulsion devices in which electrical energy is capacitively stored and then discharged through an inductive coil. The thruster is electrodeless, with a time-varying current in the coil interacting with a plasma covering the face of the coil to induce a plasma current. Propellant is accelerated and expelled at a high exhaust velocity (O(10-100 km/s)) by the Lorentz body force arising from the interaction of the magnetic field and the induced plasma current. While this class of thruster mitigates the life-limiting issues associated with electrode erosion, pulsed inductive plasma thrusters require high pulse energies to inductively ionize propellant. The Microwave Assisted Discharge Inductive Plasma Accelerator (MAD-IPA) [4, 5] is a pulsed inductive plasma thruster that addressees this issue by partially ionizing propellant inside a conical inductive coil via an electron cyclotron resonance (ECR) discharge. The ECR plasma is produced using microwaves and permanent magnets that are arranged to create a thin resonance region along the inner surface of the coil, restricting plasma formation, and in turn current sheet formation, to a region where the magnetic coupling between the plasma and the inductive coil is high. The use of a conical theta-pinch coil is under investigation. The conical geometry serves to provide neutral propellant containment and plasma plume focusing that is improved relative to the more common planar geometry of the Pulsed Inductive Thruster (PIT) [2, 3], however a conical coil imparts a direct radial acceleration of the current sheet that serves to rapidly decouple the propellant from the coil, limiting the direct axial electromagnetic acceleration in favor of an indirect acceleration mechanism that requires significant heating of the propellant within the volume bounded by the current sheet. In this paper, we describe thrust stand measurements performed to characterize the performance (specific impulse, thrust efficiency) of the MAD-IPA thruster. Impulse data are obtained at various pulse energies, mass flow rates and inductive coil. geometries. Dependencies on these experimental parameters are discussed in the context of the current sheet formation and electromagnetic plasma acceleration processes.

Neutral Beam Injection System for the SHIP Experiment

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

Abdrashitov, G.F.; Abdrashitov, A.G.; Anikeev, A.V.

2005-01-15

The injector ion source is based on an arcdischarge plasma box. The plasma emitter is produced by a 1 kA arc discharge in deuterium. A multipole magnetic field produced with permanent magnets at the periphery of the plasma box is used to increase its efficiency and improve homogeneity of the plasma emitter. The ion beam is extracted by a 4-electrodes ion optical system (IOS). Initial beam diameter is 200 mm. The grids of the IOS have a spherical curvature for geometrical focusing of the beam. The optimal IOS geometry and grid potentials were found by means of numerical simulation tomore » provide precise beam formation. The measured angular divergence of the beam is 0.025 rad, which corresponds to a 4.7 cm Gaussian radius of the beam profile measured at focal point.« less

Compact Radiative Control Structures for Millimeter Astronomy

NASA Technical Reports Server (NTRS)

Brown, Ari D.; Chuss, David T.; Chervenak, James A.; Henry, Ross M.; Moseley, s. Harvey; Wollack, Edward J.

2010-01-01

We have designed, fabricated, and tested compact radiative control structures, including antireflection coatings and resonant absorbers, for millimeter through submillimeter wave astronomy. The antireflection coatings consist of micromachined single crystal silicon dielectric sub-wavelength honeycombs. The effective dielectric constant of the structures is set by the honeycomb cell geometry. The resonant absorbers consist of pieces of solid single crystal silicon substrate and thin phosphorus implanted regions whose sheet resistance is tailored to maximize absorption by the structure. We present an implantation model that can be used to predict the ion energy and dose required for obtaining a target implant layer sheet resistance. A neutral density filter, a hybrid of a silicon dielectric honeycomb with an implanted region, has also been fabricated with this basic approach. These radiative control structures are scalable and compatible for use large focal plane detector arrays.

Blackfolds in (anti)-de Sitter backgrounds

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

Armas, Jay; Obers, Niels A.

2011-04-15

We construct different neutral blackfold solutions in Anti-de Sitter and de Sitter background spacetimes in the limit where the cosmological constant is taken to be much smaller than the horizon size. This includes a class of blackfolds with horizons that are products of odd-spheres times a transverse sphere, for which the thermodynamic stability is also studied. Moreover, we exhibit a specific case in which the same blackfold solution can describe different limiting black hole spacetimes therefore illustrating the geometric character of the blackfold approach. Furthermore, we show that the higher-dimensional Kerr-(Anti)-de Sitter black hole allows for ultraspinning regimes in themore » same limit under consideration and demonstrate that this is correctly described by a pancaked blackfold geometry. We also give evidence for the possibility of saturating the rigidity theorem in these backgrounds.« less

Physics of giant electromagnetic pulse generation in short-pulse laser experiments.

PubMed

Poyé, A; Hulin, S; Bailly-Grandvaux, M; Dubois, J-L; Ribolzi, J; Raffestin, D; Bardon, M; Lubrano-Lavaderci, F; D'Humières, E; Santos, J J; Nicolaï, Ph; Tikhonchuk, V

2015-04-01

In this paper we describe the physical processes that lead to the generation of giant electromagnetic pulses (GEMPs) at powerful laser facilities. Our study is based on experimental measurements of both the charging of a solid target irradiated by an ultra-short, ultra-intense laser and the detection of the electromagnetic emission in the GHz domain. An unambiguous correlation between the neutralization current in the target holder and the electromagnetic emission shows that the source of the GEMP is the remaining positive charge inside the target after the escape of fast electrons accelerated by the ultra-intense laser. A simple model for calculating this charge in the thick target case is presented. From this model and knowing the geometry of the target holder, it becomes possible to estimate the intensity and the dominant frequencies of the GEMP at any facility.

Application of the sine-Poisson equation in solar magnetostatics

NASA Technical Reports Server (NTRS)

Webb, G. M.; Zank, G. P.

1990-01-01

Solutions of the sine-Poisson equations are used to construct a class of isothermal magnetostatic atmospheres, with one ignorable coordinate corresponding to a uniform gravitational field in a plane geometry. The distributed current in the model (j) is directed along the x-axis, where x is the horizontal ignorable coordinate; (j) varies as the sine of the magnetostatic potential and falls off exponentially with distance vertical to the base with an e-folding distance equal to the gravitational scale height. Solutions for the magnetostatic potential A corresponding to the one-soliton, two-soliton, and breather solutions of the sine-Gordon equation are studied. Depending on the values of the free parameters in the soliton solutions, horizontally periodic magnetostatic structures are obtained possessing either a single X-type neutral point, multiple neural X-points, or solutions without X-points.

Unbinding Transition of Probes in Single-File Systems

NASA Astrophysics Data System (ADS)

Bénichou, Olivier; Démery, Vincent; Poncet, Alexis

2018-02-01

Single-file transport, arising in quasi-one-dimensional geometries where particles cannot pass each other, is characterized by the anomalous dynamics of a probe, notably its response to an external force. In these systems, the motion of several probes submitted to different external forces, although relevant to mixtures of charged and neutral or active and passive objects, remains unexplored. Here, we determine how several probes respond to external forces. We rely on a hydrodynamic description of the symmetric exclusion process to obtain exact analytical results at long times. We show that the probes can either move as a whole, or separate into two groups moving away from each other. In between the two regimes, they separate with a different dynamical exponent, as t1 /4. This unbinding transition also occurs in several continuous single-file systems and is expected to be observable.

Pentacene Excitons in Strong Electric Fields.

PubMed

Kuhnke, Klaus; Turkowski, Volodymyr; Kabakchiev, Alexander; Lutz, Theresa; Rahman, Talat S; Kern, Klaus

2018-02-05

Electroluminescence spectroscopy of organic semiconductors in the junction of a scanning tunneling microscope (STM) provides access to the polarizability of neutral excited states in a well-characterized molecular geometry. We study the Stark shift of the self-trapped lowest singlet exciton at 1.6 eV in a pentacene nanocrystal. Combination of density functional theory (DFT) and time-dependent DFT (TDDFT) with experiment allows for assignment of the observation to a charge-transfer (CT) exciton. Its charge separation is perpendicular to the applied field, as the measured polarizability is moderate and the electric field in the STM junction is strong enough to dissociate a CT exciton polarized parallel to the applied field. The calculated electric-field-induced anisotropy of the exciton potential energy surface will also be of relevance to photovoltaic applications. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Studies of Plasma Instabilities using Unstructured Discontinuous Galerkin Method with the Two-Fluid Plasma Model

NASA Astrophysics Data System (ADS)

Song, Yang; Srinivasan, Bhuvana

2017-10-01

The discontinuous Galerkin (DG) method has the advantage of resolving shocks and sharp gradients that occur in neutral fluids and plasmas. An unstructured DG code has been developed in this work to study plasma instabilities using the two-fluid plasma model. Unstructured meshes are known to produce small and randomized grid errors compared to traditional structured meshes. Computational tests for Rayleigh-Taylor instabilities in radially-converging flows are performed using the MHD model. Choice of grid geometry is not obvious for simulations of instabilities in these circular configurations. Comparisons of the effects for different grids are made. A 2D magnetic nozzle simulation using the two-fluid plasma model is also performed. A vacuum boundary condition technique is applied to accurately solve the Riemann problem on the edge of the plume.

Kinematics of NGC 4826: A sleeping beauty galaxy, not an evil eye

NASA Technical Reports Server (NTRS)

Rubin, Vera C.

1994-01-01

A recent high resolution H I study of the Sab galaxy NGC 4826 (1992) reveals that the sense of rotation of the neutral gas reverses from the inner to the outer disk. The present paper reports on optical spectra at high velocity resolution in four position angles in NGC 4826, which cover the region of the gas reversal and which reveal a high degree of complexity. In the inner disk, which includes the prominent dusty lane, the stars and gas rotate in concert, and the spiral arms trail (for the adopted geometry). Arcs of ionized gas are observed partially encircling the nucleus; expansion velocities reach 400 km/s. At distances just beyond the prominent dust lane, the ionized gas exhibits a rapid, orderly velocity fall and within 500 parsecs it has reversed from 180 km/s prograde to 200 km/s retrograde; it also has a component radial toward the nucleus of over 100 km/s. The stars, however, continue their prograde rotation. Beyond this transition zone, the neutral gas continues its retrograde rotation, stellar velocities are prograde, but the sense of the almost circular arms is not established. Because of its kinematical complexity as well as its proximity, NGC 4826 is an excellent early-type galaxy in which to observe the long term effects of gas acquistion or a galaxy merger on a disk galaxy.

Crystal structure of bis-(2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}-6-meth-oxy-phenolato)manganese(IV) 0.39-hydrate.

PubMed

Buvaylo, Elena A; Vassilyeva, Olga Yu; Skelton, Brian W

2015-11-01

The title compound, [Mn(C12H15NO5)2]·0.39H2O, is a 0.39 hydrate of the isostructural complex bis-(2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}-6-meth-oxy-phenolato)manganese(IV) that has previously been reported by Back, Oliveira, Canabarro & Iglesias [Z. Anorg. Allg. Chem. (2015), 641, 941-947], based on room-temperature data. The current structure that was determined at 100 K reveals a lengthening of the c cell parameter compared with the published one due to the incorporation of the partial occupancy water mol-ecule. The title compound crystallizes in the tetra-gonal chiral space group P41212; the neutral [Mn(IV)(C12H15NO5)2] mol-ecule is situated on a crystallographic C 2 axis. The overall geometry about the central manganese ion is octa-hedral with an N2O4 core; each ligand acts as a meridional ONO donor. The coordination environment of Mn(IV) at 100 K displays a difference in one of the two Mn-O bond lengths, compared with the room-temperature structure. In the crystal, the neutral mol-ecules are stacked in a helical fashion along the c-axis direction.

A Statistical Study of the Distribution and Dynamics of Icy Grains in the Enceladus Gas Plume by Cassini's Ion Neutral Mass Spectrometer

NASA Astrophysics Data System (ADS)

HSU, J.; Lai, I.; Ip, W.; Teolis, B. D.; Perryman, R.; Waite, J. H.

2013-12-01

A very interesting finding by the Ion Neutral Mass Spectrometer on Cassini is about the detection of tiny icy grains embedded in the Enceladus gas plume during close encounters of the Cassini spacecraft with this active icy satellite of Saturn. Entering of an icy grain into the antechamber of INMS would lead to the generation of a sharp spike superimposed on the countrate profile of the gas molecules in the mass channel under measurement. Employing Monte Carlo simulations and data analysis of the INMS instrument performance, Teolis et al. (2010) investigated the time histories of the 'dust spikes' and the associated icy grain density distributions along the paths of the E3 and E5 encounters, respectively. Following similar method, we have studied the corresponding dust measurements from the E7, E14, E17 and E18 flybys. The different encounter geometries allow us to have a better understanding of the relation between the source regions of the 'dust spikes' from INMS and the jet locations and directions identified by Spitale and Porco (2007). In addition, fitting of the gas plume density profiles provide constraints on the initial conditions of the gas outflow from which the trajectories of dust particles of different sizes could be computed and compared with the INMS measurements.

First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

NASA Astrophysics Data System (ADS)

Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

2018-04-01

The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n < 12 and occupied a core position for n > 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

Interaction of hematoporphyrin with lipid membranes.

PubMed

Stępniewski, Michał; Kepczynski, Mariusz; Jamróz, Dorota; Nowakowska, Maria; Rissanen, Sami; Vattulainen, Ilpo; Róg, Tomasz

2012-04-26

Natural or synthetic porphyrins are being used as photosensitizers in photodiagnosis (PD) and photodynamic therapy (PDT) of malignancies and some other diseases. Understanding the interactions between porphyrins and cell membranes is therefore important to rationalize the uptake of photosensitizers and their passive transport through cell membranes. In this study, we consider the properties of hematoporphyrin (Hp), a well-known photosensitizer for PD and PDT, in the presence of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) bilayer that we use as a model system for protein-free cell membranes. For this purpose, we employed 200 ns atomic-scale molecular dynamics (MD) simulations for five systems containing the neutral (Hp(0)) or the dianionic form (Hp(2-)) of Hp and the POPC bilayer. MD simulations allowed one to estimate the position, orientation, and dynamics of Hp molecules inside the membrane. The dye molecules were found to reside in the phospholipid headgroup area close to the carbonyl groups of the POPC acyl chains. Their orientations were dependent on the protonation state of two propionic groups. Hp(2-) was found to have a lower affinity to enter the membrane than the neutral form. The dianions, being in the aqueous phase, formed stable dimers with a strictly determined geometry. Our results fully supported the experimental data and provide a more detailed molecular-level description of the interactions of photosensitizers with lipid membranes.

Theoretical studies on the electronic structures and photoelectron spectra of tri-rhenium oxide clusters: Re3O(n)(-) and Re3O(n) (n=1-6).

PubMed

Zhou, Qi; Gong, Wei-Chao; Xie, Lu; Zheng, Cun-Gong; Zhang, Wei; Wang, Bin; Zhang, Yong-Fan; Huang, Xin

2014-01-03

Density functional theory (DFT) calculations are performed to study the structural and electronic properties of tri-rhenium oxide clusters Re3On(-/0) (n=1-6). Generalized Koopmans' theorem is applied to predict the vertical detachment energies (VDEs) and simulate the photoelectron spectra (PES). Theoretical calculations at the B3LYP level are carried out to search for the global minima for both the anions and the neutrals. For the anions, the first two O atoms prefer the same corner position of a Re3 triangle. Whereas, Re3O3(-) possesses a C2v symmetry with one bridging and two terminal O atoms. The next three O atoms (n=4-6) are adding sequentially on the basis of Re3O3(-) motif, i.e., adding one terminal O atom for Re3O4(-), one terminal and one bridging O atoms for Re3O5(-), and one terminal and two bridging O atoms for Re3O6(-), respectively. Their corresponding neutral species are similar to the anions in geometry except Re3O4 and Re3O5. Molecular orbital analyses are employed to investigate the chemical bonding and structural evolution in these tri-rhenium oxide clusters. Copyright © 2013 Elsevier B.V. All rights reserved.

PlasmaLab/Eco-Plasma - The future of complex plasma research in space

NASA Astrophysics Data System (ADS)

Knapek, Christina; Thomas, Hubertus; Huber, Peter; Mohr, Daniel; Hagl, Tanja; Konopka, Uwe; Lipaev, Andrey; Morfill, Gregor; Molotkov, Vladimir

The next Russian-German cooperation for the investigation of complex plasmas under microgravity conditions on the International Space Station (ISS) is the PlasmaLab/Eco-Plasma project. Here, a new plasma chamber -- the ``Zyflex'' chamber -- is being developed. The chamber is a cylindrical plasma chamber with parallel electrodes and a flexible system geometry. It is designed to extend the accessible plasma parameter range, i.e. neutral gas pressure, plasma density and electron temperature, and also to allow an independent control of the plasma parameters, therefore increasing the experimental quality and expected knowledge gain significantly. With this system it will be possible to reach low neutral gas pressures (which means weak damping of the particle motion) and to generate large, homogeneous 3D particle systems for studies of fundamental phenomena such as phase transitions, dynamics of liquids or phase separation. The Zyflex chamber has already been operated in several parabolic flight campaigns with different configurations during the last years, yielding a promising outlook for its future development. Here, we will present the current status of the project, the technological advancements the Zyflex chamber will offer compared to its predecessors, and the latest scientific results from experiments on ground and in microgravity conditions during parabolic flights. This work and some of the authors are funded by DLR/BMWi (FKZ 50 WP 0700).

Low-scale warped extra dimension and its predilection for multiple top quarks

NASA Astrophysics Data System (ADS)

Jung, Sunghoon; Wells, James D.

2010-11-01

Within warped extra dimension models that explain flavor through geometry, flavor changing neutral current constraints generally force the Kaluza-Klein scale to be above many TeV. This creates tension with a natural electroweak scale. On the other hand, a much lower scale compatible with precision electroweak and flavor changing neutral current constraints is allowed if we decouple the Kaluza-Klein states of Standard Model gauge bosons from light fermions ( c light ≃ c b ≃ 0 .5 bulk mass parameters). The main signature for this approach is four top quark production via the Kaluza-Klein excitations’ strong coupling to top quarks. We study single lepton, like-sign dilepton, and trilepton observables of four-top events at the Large Hadron Collider. The like-sign dilepton signature typically has the largest discovery potential for a strongly coupled right-handed top case ( M KK ˜ 2 - 2 .5 TeV), while single lepton is the better when the left-handed top couples most strongly ( M KK ˜ 2 TeV). We also describe challenging lepton-jet collimation issues in the like-sign dilepton and trilepton channels. An alternative single lepton observable is considered which takes advantage of the many bottom quarks in the final state. Although searches of other particles may compete, we find that four top production via Kaluza-Klein gluons is most promising in a large region of this parameter space.

Improved understanding of the hot cathode current modes and mode transitions

NASA Astrophysics Data System (ADS)

Campanell, M. D.; Umansky, M. V.

2017-12-01

Hot cathodes are crucial components in a variety of plasma sources and applications, but they induce mode transitions and oscillations that are not fully understood. It is often assumed that negatively biased hot cathodes have a space-charge limited (SCL) sheath whenever the current is limited. Here, we show on theoretical grounds that a SCL sheath cannot persist. First, charge-exchange ions born within the virtual cathode (VC) region get trapped and build up. After the ion density reaches the electron density at a point in the VC, a new neutral region is formed and begins growing in space. In planar geometry, this ‘new plasma’ containing cold trapped ions and cold thermoelectrons grows towards the anode and fills the gap, leaving behind an inverse cathode sheath. This explains how transitions from temperature-limited mode to anode glow mode occur in thermionic discharge experiments with magnetic fields. If the hot cathode is a small filament in an unmagnetized plasma, the trapped ion region is predicted to grow radially in both directions, get expelled if it reaches the cathode, and reform periodically. Filament-induced current oscillations consistent with this prediction have been reported in experiments. Here, we set up planar geometry simulations of thermionic discharges and demonstrate several mode transition phenomena for the first time. Our continuum kinetic code lacks the noise of particle simulations, enabling a closer study of the temporal dynamics.

The Multi-Layer Variable Absorbers in NGC 1365 Revealed by XMM-Newton and NuSTAR

NASA Technical Reports Server (NTRS)

Rivers, E.; Risaliti, G.; Walton, D. J.; Harrison, F.; Arevalo, P.; Baur, F. E.; Boggs, S. E.; Brenneman, L. W.; Brightman, M.; Zhang, W. W.

2015-01-01

Between 2012 July and 2013 February, NuSTAR and XMM-Newton performed four long-look joint observations of the type 1.8 Seyfert, NGC 1365. We have analyzed the variable absorption seen in these observations in order to characterize the geometry of the absorbing material. Two of the observations caught NGC 1365 in an unusually low absorption state, revealing complexity in the multi-layer absorber that had previously been hidden. We find the need for three distinct zones of neutral absorption in addition to the two zones of ionized absorption and the Compton-thick torus previously seen in this source. The most prominent absorber is likely associated with broad-line region clouds with column densities of around approximately 10 (sup 23) per square centimeter and a highly clumpy nature as evidenced by an occultation event in 2013 February. We also find evidence of a patchy absorber with a variable column around approximately 10 (sup 22) per square centimeter and a line-of-sight covering fraction of 0.3-0.9, which responds directly to the intrinsic source flux, possibly due to a wind geometry. A full-covering, constant absorber with a low column density of approximately 1 by 10 (sup 22) per square centimeter is also present, though the location of this low density haze is unknown.

Synthesis and spectral studies on metal complexes of s-triazine based ligand and non linear optical properties

NASA Astrophysics Data System (ADS)

Shanmugakala, R.; Tharmaraj, P.; Sheela, C. D.

2014-11-01

A series of transition metal complexes of type [ML] and [ML2]Cl2 (where M = Cu(II), Ni(II), Co(II) have synthesized from 2-phenylamino-4,6-dichloro-s-triazine and 3,5-dimethyl pyrazole; their characteristics have been investigated by means of elemental analyses, magnetic susceptibility, molar conductance, IR, UV-Vis, Mass, NMR and ESR spectra. The electrochemical behavior of copper(II) complexes we have studied, by using cyclic voltammetry. The ESR spectra of copper(II) complexes are recorded at 300 K and 77 K and their salient features are appropriately reported. Spectral datas, we found, show that the ligand acts as a neutral tridentate, and coordinates through the triazine ring nitrogen and pyrazolyl ring nitrogen atoms to the metal ion. Evident from our findings, the metal(II) complexes of [ML] type exhibit square pyramidal geometry, and that of [ML2]Cl2 exhibit octahedral geometry. The in vitro antimicrobial activities of the ligand and its complexes are evaluated against Bacillus subtilis, Micrococcus luteus, Staphylococcus aureus, Staphylococcus epidermidis, Streptococcus mutans, Escherichia coli, Enterobacter aerogenes, Klebsiella pneumoniae, Proteus vulgaris, Cryptococcus neoformans, Pseudomonas aeruginosa, Salmonella typhi, Serratia marcescens, Shigella flexneri, Vibrio cholera, Vibris parahaemolyticus, Aspergillus niger, Candida albicans and Penicillium oxalicum by well-diffusion method. The second harmonic generation efficiency of the ligand and its complexes are determined and compared with urea and KDP.

A Experimental Investigation of Fast Ion Confinement on the Isx-B Tokamak

NASA Astrophysics Data System (ADS)

Carnevali, Antonino

An experimental investigation of fast ion confinement was conducted on the ISX-B tokamak at the Oak Ridge National Laboratory to ascertain that the beam ion behavior is properly described by classical processes. Data were collected during tangential injection of H('0) beams (co-, counter -, and co- plus counter-) at power levels up to 1.9 MW in low plasma current (I(,p) = 80 to 215 kA) D('+) discharges. Experimental energy spectra of energetic charge-exchange neutrals along several sightlines in the torus equatorial plane are compared with the predictions of Fokker-Planck and orbit-following Monte Carlo calculations to verify the validity of classical theory. A further tool used in this investigation is the comparison of predicted and experimental beam-plasma neutron emission during injection of beams doped with 3% D('0). Both the fast neutral spectra and the beam-plasma neutron emission are in close agreement (within factors of <2) with the calculated values under a variety of plasma parameters, beam parameters, and injection geometries. Furthermore, measured decay rates of the beam-plasma neutron production following beam turn-off show that the beam slowing down --at energies close to the injection energy and in the plasma core-- is classical within a 30% uncertainty. These results demonstrate that classical theory describes well the behavior of the beam ions. Moreover, MHD activity is shown not to cause enhanced fast ion losses in the ISX-B. Also, beam additivity experiments indicate that the fast ion density in the plasma volume is proportional to the injected beam power P(,b). An unresolved issue is whether the central fast ion density is linear with P(,b). In addition, the analysis of charge-exchange spectra is critically evaluated. It is shown that the analysis need be integrated with a knowledge of the orbit topology to correctly interpret the spectra. Cases where the zero banana width, Fokker-Planck calculation is adequate/inadequate to predict fast neutral spectra and power deposited in the plasma are discussed.

In Situ Geochemical Analysis and Age Dating of Rocks Using Laser Ablation-Miniature Mass Spectrometer

NASA Technical Reports Server (NTRS)

Sinha, Mahadeva P.; Hecht, Michael H.; Hurowitz, Joel A.

2012-01-01

A miniaturized instrument for performing chemical and isotopic analysis of rocks has been developed. The rock sample is ablated by a laser and the neutral species produced are analyzed using the JPL-invented miniature mass spectrometer. The direct sampling of neutral ablated material and the simultaneous measurement of all the elemental and isotopic species are the novelties of this method. In this laser ablation-miniature mass spectrometer (LA-MMS) method, the ablated neutral atoms are led into the electron impact ionization source of the MMS, where they are ionized by a 70-eV electron beam. This results in a secondary ion pulse typically 10-100 microsecond wide, compared to the original 5-10-nanosecond laser pulse duration. Ions of different masses are then spatially dispersed along the focal plane of the magnetic sector of the miniature mass spectrometer and measured in parallel by a modified CCD (charge-coupled device) array detector capable of detecting ions directly. Compared to conventional scanning techniques, simultaneous measurement of the ion pulse along the focal plane effectively offers a 100% duty cycle over a wide mass range. LAMMS offers a more quantitative assessment of elemental composition than techniques that detect laser-ionized species produced directly in the ablation process because the latter can be strongly influenced by matrix effects that vary with the structure and geometry of the surface, the laser beam, and the ionization energies of the elements. The measurement of high-precision isotopic ratios and elemental composition of different rock minerals by LAMMS method has been demonstrated. The LA-MMS can be applied for the absolute age determination of rocks. There is no such instrument available presently in a miniaturized version that can be used for NASA space missions. Work is in progress in the laboratory for geochronology of rocks using LA-MMS that is based on K-Ar radiogenic dating technique.

Adaptive mapping functions to the azimuthal anisotropy of the neutral atmosphere

NASA Astrophysics Data System (ADS)

Gegout, P.; Biancale, R.; Soudarin, L.

2011-10-01

The anisotropy of propagation of radio waves used by global navigation satellite systems is investigated using high-resolution observational data assimilations produced by the European Centre for Medium-range Weather Forecast. The geometry and the refractivity of the neutral atmosphere are built introducing accurate geodetic heights and continuous formulations of the refractivity and its gradient. Hence the realistic ellipsoidal shape of the refractivity field above the topography is properly represented. Atmospheric delays are obtained by ray-tracing through the refractivity field, integrating the eikonal differential system. Ray-traced delays reveal the anisotropy of the atmosphere. With the aim to preserve the classical mapping function strategy, mapping functions can evolve to adapt to high-frequency atmospheric fluctuations and to account for the anisotropy of propagation by fitting at each site and time the zenith delays and the mapping functions coefficients. Adaptive mapping functions (AMF) are designed with coefficients of the continued fraction form which depend on azimuth. The basic idea is to expand the azimuthal dependency of the coefficients in Fourier series introducing a multi-scale azimuthal decomposition which slightly changes the elevation functions with the azimuth. AMF are used to approximate thousands of atmospheric ray-traced delays using a few tens of coefficients. Generic recursive definitions of the AMF and their partial derivatives lead to observe that the truncation of the continued fraction form at the third term and the truncation of the azimuthal Fourier series at the fourth term are sufficient in usual meteorological conditions. Delays' and elevations' mapping functions allow to store and to retrieve the ray-tracing results to solve the parallax problem at the observation level. AMF are suitable to fit the time-variable isotropic and anisotropic parts of the ray-traced delays at each site at each time step and to provide GPS range corrections at the measurement level with millimeter accuracy at low elevation. AMF to the azimuthal anisotropy of the neutral atmosphere are designed to adapt to complex weather conditions by adaptively changing their truncations.

Electric Propulsion Interactions Code (EPIC): Recent Enhancements and Goals for Future Capabilities

NASA Technical Reports Server (NTRS)

Gardner, Barbara M.; Kuharski, Robert A.; Davis, Victoria A.; Ferguson, Dale C.

2007-01-01

The Electric Propulsion Interactions Code (EPIC) is the leading interactive computer tool for assessing the effects of electric thruster plumes on spacecraft subsystems. EPIC, developed by SAIC under the sponsorship of the Space Environments and Effects (SEE) Program at the NASA Marshall Space Flight Center, has three primary modules. One is PlumeTool, which calculates plumes of electrostatic thrusters and Hall-effect thrusters by modeling the primary ion beam as well as elastic scattering and charge-exchange of beam ions with thruster-generated neutrals. ObjectToolkit is a 3-D object definition and spacecraft surface modeling tool developed for use with several SEE Program codes. The main EPIC interface integrates the thruster plume into the 3-D geometry of the spacecraft and calculates interactions and effects of the plume with the spacecraft. Effects modeled include erosion of surfaces due to sputtering, re-deposition of sputtered materials, surface heating, torque on the spacecraft, and changes in surface properties due to erosion and deposition. In support of Prometheus I (JIMO), a number of new capabilities and enhancements were made to existing EPIC models. Enhancements to EPIC include adding the ability to scale and view individual plume components, to import a neutral plume associated with a thruster (to model a grid erosion plume, for example), and to calculate the plume from new initial beam conditions. Unfortunately, changes in program direction have left a number of desired enhancements undone. Variable gridding over a surface and resputtering of deposited materials, including multiple bounces and sticking coefficients, would significantly enhance the erosion/deposition model. Other modifications such as improving the heating model and the PlumeTool neutral plume model, enabling time dependent surface interactions, and including EM1 and optical effects would enable EPIC to better serve the aerospace engineer and electric propulsion systems integrator. We review EPIC S overall capabilities and recent modifications, and discuss directions for future enhancements.

Inverting Coseismic TEC Disturbances for Neutral Atmosphere Pressure Wave

NASA Astrophysics Data System (ADS)

Lee, R. F.; Mikesell, D.; Rolland, L.

2017-12-01

Research from the past 20 years has shown that we can detect coseismic disturbances in the total electron content (TEC) using global navigation space systems (GNSS). In the near field, TEC disturbances are created by the direct wave from rupture on the surface. This pressure wave travels through the neutral atmosphere to the ionosphere within about 10 minutes. This provides the opportunity to almost immediately characterize the source of the acoustic disturbance on the surface using methods from seismology. In populated areas, this could provide valuable information to first responders. To retrieve the surface motion amplitude information we must account for changes in the waveform caused by the geomagnetic field, motion of the satellites and the geometry of the satellites and receivers. One method is to use a transfer function to invert for the neutral atmosphere pressure wave. Gómez et al (2015) first employed an analytical model to invert for acoustic waves produced by Rayleigh waves propagating along the Earth's surface. Here, we examine the same model in the near field using the TEC disturbances from the direct wave produced by rupture at the surface. We compare results from the forward model against a numerical model that has been shown to be in good agreement with observations from the 2011 Van (Turkey) earthquake. We show the forward model predictions using both methods for the Van earthquake. We then analyze results for hypothetical events at different latitudes and discuss the reliability of the analytical model in each scenario. Gómez, D., R. Jr. Smalley, C. A. Langston, T. J. Wilson, M. Bevis, I. W. D. Dalziel, E. C. Kendrick, S. A. Konfal, M. J. Willis, D. A. Piñón, et al. (2015), Virtual array beamforming of GPS TEC observations of coseismic ionospheric disturbances near the Geomagnetic South Pole triggered by teleseismic megathrusts, J. Geophys. Res. Space Physics, 120, 9087-9101, doi:10.1002/2015JA021725.

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

Dayeh, M. A.; Fuselier, S. A.; Funsten, H. O.

We present remote, continuous observations from the Interstellar Boundary Explorer of the terrestrial plasma sheet location back to -16 Earth radii (R E) in the magnetospheric tail using energetic neutral atom emissions. The time period studied includes two orbits near the winter and summer solstices, thus associated with large negative and positive dipole tilt, respectively. Continuous side-view images reveal a complex shape that is dominated mainly by large-scale warping due to the diurnal motion of the dipole axis. Superposed on the global warped geometry are short-time fluctuations in plasma sheet location that appear to be consistent with plasma sheet flappingmore » and possibly twisting due to changes in the interplanetary conditions. We conclude that the plasma sheet warping due to the diurnal motion dominates the average shape of the plasma sheet. Over short times, the position of the plasma sheet can be dominated by twisting and flapping.« less

Ionization imaging—A new method to search for 0- ν ββ decay

NASA Astrophysics Data System (ADS)

Chinowski, W.; Goldschmidt, A.; Nygren, D.; Bernstein, A.; Heffner, M.; Millaud, J.

2007-10-01

We present a new method to search for 0- ν ββ decay in 136Xe, the Ionization Imaging Chamber. This concept is based on 3-D track reconstruction by detection of ionization, without avalanche gain, in a novel time projection chamber (TPC) geometry. The rejection efficiency of external charged particle backgrounds is optimized by the realization of a maximal, fully active, closed, and ex post facto variable fiducial surface. Event localization within the fiducial volume and detailed event reconstruction mitigate external neutral particle backgrounds; larger detectors offer higher rejection efficiencies. Energy resolution at the Q-value of 2.5 MeV is expected to be better than 1% FWHM, reducing the potential impact of allowed 2- ν ββ decays. Scaling from ˜25 kg prototype to 1000+ kg target mass is graceful. A new possible methodology for the identification of the daughter barium nucleus is also described.

A preliminary characterization of applied-field MPD thruster plumes

NASA Technical Reports Server (NTRS)

Myers, Roger M.; Wehrle, David; Vernyi, Mark; Biaglow, James; Reese, Shawn

1991-01-01

Electric probes, quantitative imaging, and emission spectroscopy were used to study the plume characteristics of applied field magnetohydrodynamic thrusters. The measurements showed that the applied magnetic field plays the dominant role in establishing the plume structure, followed in importance by the cathode geometry and propellant. The anode radius had no measurable impact on the plume characteristics. For all cases studied the plume was highly ionized, though spectral lines of neutral species were always present. Centerline electron densities and temperatures ranged from 2 times 10 (exp 18) to 8 times 10 (exp 18) m(exp -3) and from 7500 to 20,000 K, respectively. The plume was strongly confined by the magnetic field, with radial density gradients increasing monotonically with applied field strength. Plasma potential measurements show a strong effect of the magnetic field on the electrical conductivity and indicate the presence of radial current conduction in the plume.

Molecular dynamics and Monte Carlo simulations resolve apparent diffusion rate differences for proteins confined in nanochannels

DOE PAGES

Tringe, J. W.; Ileri, N.; Levie, H. W.; ...

2015-08-01

We use Molecular Dynamics and Monte Carlo simulations to examine molecular transport phenomena in nanochannels, explaining four orders of magnitude difference in wheat germ agglutinin (WGA) protein diffusion rates observed by fluorescence correlation spectroscopy (FCS) and by direct imaging of fluorescently-labeled proteins. We first use the ESPResSo Molecular Dynamics code to estimate the surface transport distance for neutral and charged proteins. We then employ a Monte Carlo model to calculate the paths of protein molecules on surfaces and in the bulk liquid transport medium. Our results show that the transport characteristics depend strongly on the degree of molecular surface coverage.more » Atomic force microscope characterization of surfaces exposed to WGA proteins for 1000 s show large protein aggregates consistent with the predicted coverage. These calculations and experiments provide useful insight into the details of molecular motion in confined geometries.« less

PIC Modeling of Argon Plasma Flow in MNX

NASA Astrophysics Data System (ADS)

Cohen, Samuel; Sefkow, Adam

2007-11-01

A linear helicon-heated plasma device - the Magnetic Nozzle Experiment (MNX) at the Princeton Plasma Physics Laboratory - is used for studies of the formation of strong electrostatic double layers near mechanical and magnetic apertures and the acceleration of plasma ions into supersonic directed beams. In order to characterize the role of the aperture and its involvement with ion acceleration, detailed particle-in-cell simulations are employed to study the effects of the surrounding boundary geometry on the plasma dynamics near the aperture region, within which the transition from a collisional to collisionless regime occurs. The presence of a small superthermal electron population is examined, and the model includes a background neutral population which can be ionized by energetic electrons. By self-consistently evaluating the temporal evolution of the plasma in the vicinity of the aperture, the formation mechanism of the double layer is investigated.

Numerical simulation of an oxygen-fed wire-to-cylinder negative corona discharge in the glow regime

NASA Astrophysics Data System (ADS)

Yanallah, K.; Pontiga, F.; Castellanos, A.

2011-02-01

Negative glow corona discharge in flowing oxygen has been numerically simulated for a wire-to-cylinder electrode geometry. The corona discharge is modelled using a fluid approximation. The radial and axial distributions of charged and neutral species are obtained by solving the corresponding continuity equations, which include the relevant plasma-chemical kinetics. Continuity equations are coupled with Poisson's equation and the energy conservation equation, since the reaction rate constants may depend on the electric field and temperature. The experimental values of the current-voltage characteristic are used as input data into the numerical calculations. The role played by different reactions and chemical species is analysed, and the effect of electrical and geometrical parameters on ozone generation is investigated. The reliability of the numerical model is verified by the reasonable agreement between the numerical predictions of ozone concentration and the experimental measurements.

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

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

Odlyzko, Michael L.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu; Himmetoglu, Burak

2016-07-15

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Examination of these image simulations alongside calculations of the propagation of the focused electron probe reveal that the evolution of the probe intensity with thickness exhibits significant sensitivity to interatomic charge transfer, accounting for observed thickness-dependent bonding sensitivity of contrast in all ADF-STEM imaging conditions. Because changes in image contrast relative to conventional neutral atom simulations scale directly with the net interatomic charge transfer, the strongest effects are seen inmore » crystals with highly polar bonding, while no effects are seen for nonpolar bonding. Although the bonding dependence of ADF-STEM image contrast varies with detector geometry, imaging parameters, and material temperature, these simulations predict the bonding effects to be experimentally measureable.« less

Resistive magnetohydrodynamics with toroidal rotation in toroidal plasmas

NASA Astrophysics Data System (ADS)

Cao, Jintao; Cai, Huishan

2018-01-01

Toroidal rotation has always existed in tokamak plasmas, and its Mach number can reach unity during neutral beam injection. Toroidal rotation can affect plasma equilibrium and magnetohydrodynamic instabilities significantly. Based on linearized equations including the toroidal rotation effect, the toroidal model derived by Glasser et al. [Phys. Fluids 18, 875 (1975)] is extended to include this effect, and a set of resistive equations including the toroidal rotation effect in the axi-symmetry toroidal geometry is derived. Based on these derived equations, the effect of toroidal rotation on tearing modes is considered, and the growth rate of tearing modes is obtained analytically. It is shown that the effect of toroidal rotation on tearing modes depends on both the direction of toroidal rotation flow and the sign of toroidal rotation flow shear. When they have the same sign, they play a role in stabilizing tearing modes, while when they have opposite signs, they have a destabilizing effect on tearing modes.

Comparison of CdZnTe neutron detector models using MCNP6 and Geant4

NASA Astrophysics Data System (ADS)

Wilson, Emma; Anderson, Mike; Prendergasty, David; Cheneler, David

2018-01-01

The production of accurate detector models is of high importance in the development and use of detectors. Initially, MCNP and Geant were developed to specialise in neutral particle models and accelerator models, respectively; there is now a greater overlap of the capabilities of both, and it is therefore useful to produce comparative models to evaluate detector characteristics. In a collaboration between Lancaster University, UK, and Innovative Physics Ltd., UK, models have been developed in both MCNP6 and Geant4 of Cadmium Zinc Telluride (CdZnTe) detectors developed by Innovative Physics Ltd. Herein, a comparison is made of the relative strengths of MCNP6 and Geant4 for modelling neutron flux and secondary γ-ray emission. Given the increasing overlap of the modelling capabilities of MCNP6 and Geant4, it is worthwhile to comment on differences in results for simulations which have similarities in terms of geometries and source configurations.

Burner liner thermal/structural load modeling: TRANCITS program user's manual

NASA Technical Reports Server (NTRS)

Maffeo, R.

1985-01-01

Transfer Analysis Code to Interface Thermal/Structural Problems (TRANCITS) is discussed. The TRANCITS code satisfies all the objectives for transferring thermal data between heat transfer and structural models of combustor liners and it can be used as a generic thermal translator between heat transfer and stress models of any component, regardless of the geometry. The TRANCITS can accurately and efficiently convert the temperature distributions predicted by the heat transfer programs to those required by the stress codes. It can be used for both linear and nonlinear structural codes and can produce nodal temperatures, elemental centroid temperatures, or elemental Gauss point temperatures. The thermal output of both the MARC and SINDA heat transfer codes can be interfaced directly with TRANCITS, and it will automatically produce stress model codes formatted for NASTRAN and MARC. Any thermal program and structural program can be interfaced by using the neutral input and output forms supported by TRANCITS.

Feasibility of hydrogen density estimation from tomographic sensing of Lyman alpha emission

NASA Astrophysics Data System (ADS)

Waldrop, L.; Kamalabadi, F.; Ren, D.

2015-12-01

In this work, we describe the scientific motivation, basic principles, and feasibility of a new approach to the estimation of neutral hydrogen (H) density in the terrestrial exosphere based on the 3-D tomographic sensing of optically thin H emission at 121.6 nm (Lyman alpha). In contrast to existing techniques, Lyman alpha tomography allows for model-independent reconstruction of the underlying H distribution in support of investigations regarding the origin and time-dependent evolution of exospheric structure. We quantitatively describe the trade-off space between the measurement sampling rate, viewing geometry, and the spatial and temporal resolution of the reconstruction that is supported by the data. We demonstrate that this approach is feasible from either earth-orbiting satellites such as the stereoscopic NASA TWINS mission or from a CubeSat platform along a trans-exosphere trajectory such as that enabled by the upcoming Exploration Mission 1 launch.

Integrated development facility for the calibration of low-energy charged particle flight instrumentation

NASA Technical Reports Server (NTRS)

Biddle, A. P.; Reynolds, J. M.

1986-01-01

The design of a low-energy ion facility for development and calibration of thermal ion instrumentation is examined. A directly heated cathode provides the electrons used to produce ions by impact ionization and an applied magnetic field increases the path length followed by the electrons. The electrostatic and variable geometry magnetic mirror configuration in the ion source is studied. The procedures for the charge neutralization of the beam and the configuration and function of the 1.4-m drift tube are analyzed. A microcomputer is utilized to control and monitor the beam energy and composition, and the mass- and angle-dependent response of the instrument under testing. The facility produces a high-quality ion beam with an adjustable range of energies up to 150 eV; the angular divergence and uniformity of the beam is obtained from two independent retarding potential analyzers. The procedures for calibrating the instrument being developed are described.

Anomaly Detection Techniques with Real Test Data from a Spinning Turbine Engine-Like Rotor

NASA Technical Reports Server (NTRS)

Abdul-Aziz, Ali; Woike, Mark R.; Oza, Nikunj C.; Matthews, Bryan L.

2012-01-01

Online detection techniques to monitor the health of rotating engine components are becoming increasingly attractive to aircraft engine manufacturers in order to increase safety of operation and lower maintenance costs. Health monitoring remains a challenge to easily implement, especially in the presence of scattered loading conditions, crack size, component geometry, and materials properties. The current trend, however, is to utilize noninvasive types of health monitoring or nondestructive techniques to detect hidden flaws and mini-cracks before any catastrophic event occurs. These techniques go further to evaluate material discontinuities and other anomalies that have grown to the level of critical defects that can lead to failure. Generally, health monitoring is highly dependent on sensor systems capable of performing in various engine environmental conditions and able to transmit a signal upon a predetermined crack length, while acting in a neutral form upon the overall performance of the engine system.

Planar maneuvering control of underwater snake robots using virtual holonomic constraints.

PubMed

Kohl, Anna M; Kelasidi, Eleni; Mohammadi, Alireza; Maggiore, Manfredi; Pettersen, Kristin Y

2016-11-24

This paper investigates the problem of planar maneuvering control for bio-inspired underwater snake robots that are exposed to unknown ocean currents. The control objective is to make a neutrally buoyant snake robot which is subject to hydrodynamic forces and ocean currents converge to a desired planar path and traverse the path with a desired velocity. The proposed feedback control strategy enforces virtual constraints which encode biologically inspired gaits on the snake robot configuration. The virtual constraints, parametrized by states of dynamic compensators, are used to regulate the orientation and forward speed of the snake robot. A two-state ocean current observer based on relative velocity sensors is proposed. It enables the robot to follow the path in the presence of unknown constant ocean currents. The efficacy of the proposed control algorithm for several biologically inspired gaits is verified both in simulations for different path geometries and in experiments.

RANS modeling of scalar dispersion from localized sources within a simplified urban-area model

NASA Astrophysics Data System (ADS)

Rossi, Riccardo; Capra, Stefano; Iaccarino, Gianluca

2011-11-01

The dispersion of a passive scalar downstream a localized source within a simplified urban-like geometry is examined by means of RANS scalar flux models. The computations are conducted under conditions of neutral stability and for three different incoming wind directions (0°, 45°, 90°) at a roughness Reynolds number of Ret = 391. A Reynolds stress transport model is used to close the flow governing equations whereas both the standard eddy-diffusivity closure and algebraic flux models are employed to close the transport equation for the passive scalar. The comparison with a DNS database shows improved reliability from algebraic scalar flux models towards predicting both the mean concentration and the plume structure. Since algebraic flux models do not increase substantially the computational effort, the results indicate that the use of tensorial-diffusivity can be promising tool for dispersion simulations for the urban environment.

Synthesis and structural features of U VI and V IV chelate complexes with (hhmmbH)Cl·H 2O [hhmmb = {3-hydroxyl-5-(hydroxymethyl)-2-methylpyridine-4-yl-methylene}benzohydrazide], a new Schiff base ligand derived from vitamin B6

NASA Astrophysics Data System (ADS)

Back, Davi Fernando; Ballin, Marco Aurélio; de Oliveira, Gelson Manzoni

2009-10-01

The Schiff base ligand {3-hydroxyl-5-(hydroxymethyl)-2-methylpyridine-4-yl-methylene}benzohydrazide hydrochloride monohydrated {(hhmmbH)Cl·H 2O} ( 1) was prepared by reaction of pyridoxine hydrochloride with benzoic acid hydrazide. The reaction of 1 with [VO(acac) 2] and triethylamine yields the neutral vanadium IV complex [VO 2(hhmmb)]·Py ( 2), with a distorted quadratic pyramidal configuration. The Schiff base 1 reacts also with UO 2(NO 3) 2·6H 2O and triethylamine under deprotonation giving the uranium VI cationic complexes [UO 2(hhmmb)(H 2O)Cl] + ( 3) and [UO 2(hhmmb)(CH 3OH)Cl] + ( 4), both showing the classical pentagonal bipyrimidal geometry of UO22+ complexes. The structural features of all compounds are discussed.

From planes to bowls: Photodissociation of the bisanthenequinone cation

NASA Astrophysics Data System (ADS)

Chen, Tao; Zhen, Junfeng; Wang, Ying; Linnartz, Harold; Tielens, Alexander G. G. M.

2018-01-01

We present a combined experimental and theoretical study of the photodissociation of the bisanthenequinone (C28H12O2) cation, Bq+. The experiments show that, upon photolysis, the Bq+ cation does not dehydrogenate, but instead fragments through the sequential loss of the two neutral carbonyl groups, causing the formation of five-membered carbon cycles. Quantum chemical calculations confirm this Bq+ → [Bq - CO]+ → [Bq - 2CO]+ sequence as the energetically most favorable reaction pathway. For the first CO loss, a transition state with a barrier of ∼3.2 eV is found, substantially lower than the lowest calculated H loss dissociation pathway (∼4.9 eV). A similar situation applies for the second CO loss channel (∼3.8 eV vs. ∼4.7 eV), but where the first dissociation step does not strongly alter the planar PAH geometry, the second step transforms the molecule into a bowl-shaped one.

ESCHER: An interactive mesh-generating editor for preparing finite-element input

NASA Technical Reports Server (NTRS)

Oakes, W. R., Jr.

1984-01-01

ESCHER is an interactive mesh generation and editing program designed to help the user create a finite-element mesh, create additional input for finite-element analysis, including initial conditions, boundary conditions, and slidelines, and generate a NEUTRAL FILE that can be postprocessed for input into several finite-element codes, including ADINA, ADINAT, DYNA, NIKE, TSAAS, and ABUQUS. Two important ESCHER capabilities, interactive geometry creation and mesh archival storge are described in detail. Also described is the interactive command language and the use of interactive graphics. The archival storage and restart file is a modular, entity-based mesh data file. Modules of this file correspond to separate editing modes in the mesh editor, with data definition syntax preserved between the interactive commands and the archival storage file. Because ESCHER was expected to be highly interactive, extensive user documentation was provided in the form of an interactive HELP package.

Towards the Identification of the Keeper Erosion Cause(s): Numerical Simulations of the Plasma and Neutral Gas Using the Global Cathode Model OrCa2D-II

NASA Technical Reports Server (NTRS)

Mikellides, Ioannis G.; Katz, Ira; Goebel, Dan M.; Jameson, Kristina K.

2006-01-01

Numerical simulations with the time-dependent Orificed Cathode (OrCa2D-II) computer code show that classical enhancements of the plasma resistivity can not account for the elevated electron temperatures and steep plasma potential gradients measured in the plume of a 25-27.5 A discharge hollow cathode. The cathode, which employs a 0.11-in diameter orifice, was operated at 5.5 sccm without an applied magnetic field using two different anode geometries. It is found that anomalous resistivity based on electron-driven instabilities improves the comparison between theory and experiment. It is also estimated that other effects such as the Hall-effect from the self-induced magnetic field, not presently included in OrCa2D-II, may contribute to the constriction of the current density streamlines thus explaining the higher plasma densities observed along the centerline.

Synthesis, characterization and anticancer activities of two lanthanide(III) complexes with a nicotinohydrazone ligand

NASA Astrophysics Data System (ADS)

Xu, Zhou-Qin; Mao, Xian-Jie; Jia, Lei; Xu, Jun; Zhu, Tao-Feng; Cai, Hong-Xin; Bie, Hong-Yan; Chen, Ru-Hua; Ma, Tie-liang

2015-12-01

Two isostructural acylhydrazone based complexes, namely [Ce(penh)2(H2O)4](NO3)3·4H2O (1) and [Sm(penh)2(NO3)2](NO3)·C2H5OH (2) (penh = 2-acetylpyridine nicotinohydrazone), have been obtained and characterized by physico-chemical and spectroscopic methods. The ten-coordinated lanthanide metal ion in each complex is surrounded by two independent tridentate neutral acylhydrazones with two ON2 donor sets. The other four coordination oxygen atoms are from four water molecules and two bidentate nitrate anions for complexes 1 and 2, respectively, thus giving distorted bicapped square antiprism geometry. Both complexes have excellent antitumor activity towards human pancreatic cancer (PATU8988), human colorectal cancer (lovo) and human gastric cancer(SGC7901) cell line. Furthermore, the cell apoptosis of complex 1 is detected by AnnexinV/PI flow cytometry.

Asymmetric Wormholes via Electrically Charged Lightlike Branes

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

Guendelman, E.; Kaganovich, A.; Nissimov, E.

2010-06-17

We consider a self-consistent Einstein-Maxwell-Kalb-Ramond system in the bulk D = 4 space-time interacting with a variable-tension electrically charged lightlike brane. The latter serves both as a material and charge source for gravity and electromagnetism, as well as it dynamically generates a bulk space varying cosmological constant. We find an asymmetric wormhole solution describing two 'universes' with different spherically symmetric black-hole-type geometries connected through a 'throat' occupied by the lightlike brane. The electrically neutral 'left universe' comprises the exterior region of Schwarzschild-de-Sitter (or pure Schwarzschild) space-time above the inner(Schwarzschild-type) horizon, whereas the electrically charged 'right universe' consists of the exteriormore » Reissner-Nordstroem (or Reissner-Nordstroem-de-Sitter) black hole region beyond the outer Reissner-Nordstroem horizon. All physical parameters of the wormhole are uniquely determined by two free parameters - the electric charge and Kalb-Ramond coupling of the lightlike brane.« less

Exciton Transport and Perfect Coulomb Drag

NASA Astrophysics Data System (ADS)

Nandi, Debaleena

2013-03-01

Exciton condensation is realized in closely-spaced bilayer quantum Hall systems at νT = 1 when the total density in the two 2D electron layers matches the Landau level degeneracy. In this state, electrons in one layer become tightly bound to holes in the other layer, forming a condensate similar to the Cooper pairs in a superconductor. Being charge neutral, these excitons ought to be free to move throughout the bulk of the quantum Hall fluid. One therefore expects that electron current driven in one layer would spontaneously generate a ``hole'' current in the other layer, even in the otherwise insulating bulk of the 2D system. We demonstrate precisely this effect, using a Corbino geometry to defeat edge state transport. Our sample contains two essentially identical two-dimensional electron systems (2DES) in GaAs quantum wells separated by a thin AlGaAs barrier. It is patterned into an annulus with arms protruding from each rim that provide contact to each 2DES separately. A current drag geometry is realized by applying a drive voltage between the outer and inner rim on one 2DES layer while the two rims on the opposite layer are connected together in a closed loop. There is no direct electrical connection between the two layers. At νT = 1 the bulk of the Corbino annulus becomes insulating owing to the quantum Hall gap and net charge transport across the bulk is suppressed. Nevertheless, we find that in the drag geometry appreciable currents do flow in each layer. These currents are almost exactly equal magnitude but, crucially, flow in opposite directions. This phenomenon reflects exciton transport within the νT = 1 condensate, rather than its quasiparticle excitations. We find that quasiparticle transport competes with exciton transport at elevated temperatures, drive levels, and layer separations. This work represents a collaboration with A.D.K. Finck, J.P. Eisenstein, L.N. Pfeiffer and K.W. West. This work is supported by the NSF under grant DMR-1003080.

Horizon as critical phenomenon

NASA Astrophysics Data System (ADS)

Lee, Sung-Sik

2016-09-01

We show that renormalization group flow can be viewed as a gradual wave function collapse, where a quantum state associated with the action of field theory evolves toward a final state that describes an IR fixed point. The process of collapse is described by the radial evolution in the dual holographic theory. If the theory is in the same phase as the assumed IR fixed point, the initial state is smoothly projected to the final state. If in a different phase, the initial state undergoes a phase transition which in turn gives rise to a horizon in the bulk geometry. We demonstrate the connection between critical behavior and horizon in an example, by deriving the bulk metrics that emerge in various phases of the U( N ) vector model in the large N limit based on the holographic dual constructed from quantum renormalization group. The gapped phase exhibits a geometry that smoothly ends at a finite proper distance in the radial direction. The geometric distance in the radial direction measures a complexity: the depth of renormalization group transformation that is needed to project the generally entangled UV state to a direct product state in the IR. For gapless states, entanglement persistently spreads out to larger length scales, and the initial state can not be projected to the direct product state. The obstruction to smooth projection at charge neutral point manifests itself as the long throat in the anti-de Sitter space. The Poincare horizon at infinity marks the critical point which exhibits a divergent length scale in the spread of entanglement. For the gapless states with non-zero chemical potential, the bulk space becomes the Lifshitz geometry with the dynamical critical exponent two. The identification of horizon as critical point may provide an explanation for the universality of horizon. We also discuss the structure of the bulk tensor network that emerges from the quantum renormalization group.

Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional

NASA Astrophysics Data System (ADS)

Kohanoff, Jorge; Pinilla, Carlos; Youngs, Tristan G. A.; Artacho, Emilio; Soler, José M.

2011-10-01

The role of dispersion or van de Waals (VDW) interactions in imidazolium-based room-temperature ionic liquids is studied within the framework of density functional theory, using a recently developed non-empirical functional [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401], as efficiently implemented in the SIESTA code [G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009), 10.1103/PhysRevLett.103.096102]. We present results for the equilibrium structure and lattice parameters of several crystalline phases, finding a general improvement with respect to both the local density (LDA) and the generalized gradient approximations (GGA). Similar to other systems characterized by VDW bonding, such as rare gas and benzene dimers as well as solid argon, equilibrium distances and volumes are consistently overestimated by ≈7%, compared to -11% within LDA and 11% within GGA. The intramolecular geometries are retained, while the intermolecular distances and orientations are significantly improved relative to LDA and GGA. The quality is superior to that achieved with tailor-made empirical VDW corrections ad hoc [M. G. Del Pópolo, C. Pinilla, and P. Ballone, J. Chem. Phys. 126, 144705 (2007), 10.1063/1.2715571]. We also analyse the performance of an optimized version of this non-empirical functional, where the screening properties of the exchange have been tuned to reproduce high-level quantum chemical calculations [J. Klimes, D. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 074203 (2010), 10.1088/0953-8984/22/7/074203]. The results for solids are even better with volumes and geometries reproduced within 2% of experimental data. We provide some insight into the issue of polymorphism of [bmim][Cl] crystals, and we present results for the geometry and energetics of [bmim][Tf] and [mmim][Cl] neutral and charged clusters, which validate the use of empirical force fields.

Comparative surface dynamics of amorphous and semicrystalline polymer films

PubMed Central

Becker, James S.; Brown, Ryan D.; Killelea, Daniel R.; Yuan, Hanqiu; Sibener, S. J.

2011-01-01

The surface dynamics of amorphous and semicrystalline polymer films have been measured using helium atom scattering. Time-of-flight data were collected to resolve the elastic and inelastic scattering components in the diffuse scattering of neutral helium atoms from the surface of a thin poly(ethylene terephthalate) film. Debye–Waller attenuation was observed for both the amorphous and semicrystalline phases of the polymer by recording the decay of elastically scattered helium atoms with increasing surface temperature. Thermal attenuation measurements in the specular scattering geometry yielded perpendicular mean-square displacements of 2.7•10-4 Å2 K-1 and 3.1•10-4 Å2 K-1 for the amorphous and semicrystalline surfaces, respectively. The semicrystalline surface was consistently ∼15% softer than the amorphous across a variety of perpendicular momentum transfers. The Debye–Waller factors were also measured at off-specular angles to characterize the parallel mean-square displacements, which were found to increase by an order of magnitude over the perpendicular mean-square displacements for both surfaces. In contrast to the perpendicular motion, the semicrystalline state was ∼25% stiffer than the amorphous phase in the surface plane. These results were uniquely accessed through low-energy neutral helium atom scattering due to the highly surface-sensitive and nonperturbative nature of these interactions. The goal of tailoring the chemical and physical properties of complex advanced materials requires an improved understanding of interfacial dynamics, information that is obtainable through atomic beam scattering methods. PMID:20713734

High Resolution Integral Field Spectroscopy of Europa's Sodium Clouds: Evidence for a Component with Origins in Iogenic Plasma.

NASA Astrophysics Data System (ADS)

Schmidt, C.; Johnson, R. E.; Mendillo, M.; Baumgardner, J. L.; Moore, L.; O'Donoghue, J.; Leblanc, F.

2015-12-01

With the object of constraining Iogenic contributions and identifying drivers for variability, we report new observations of neutral sodium in Europa's exosphere. An R~20000 integral field spectrograph at McDonald Observatory is used to generate Doppler maps of sodium cloud structures with a resolution of 2.8 km/s/pixel. In the five nights of observations since 2011, measurements on UT 6.15-6.31 May 2015 uniquely feature fast (10s of km/s) neutral sodium clouds extending nearly 100 Europa radii, more distant than in any previous findings. During these measurements, the satellite geometry was favorable for the transfer of Na from Io to Europa, located at 1:55 to 4:00 and 3:38 to 4:39 Jovian local time, respectively. Eastward emission (away from Jupiter) extends 10-20 Europa radii retaining the moon's rest velocity, while westward emission blue-shifts with distance, and a broad range of velocities are measured, reaching at least 70 km/s at 80 Europa radii. These cloud features are distinct from Io's "banana" and "stream" features, the distant Jupiter-orbiting nebula, and from terrestrial OH and Na contaminant emissions. Io's production was quiescent during this observation, following an extremely active phase in February 2015. These results are consistent with previous findings that Europa's Na exosphere has peak emission between midnight and dawn Jovian local time and support the idea that sodium escape from Io can significantly enhance the emission intensity measured at Europa.

Kinetics of intercalation of fluorescent probes in magnesium–aluminium layered double hydroxide within a multiscale reaction–diffusion framework

PubMed Central

Saliba, Daniel

2016-01-01

We report the synthesis of magnesium–aluminium layered double hydroxide (LDH) using a reaction–diffusion framework (RDF) that exploits the multiscale coupling of molecular diffusion with chemical reactions, nucleation and growth of crystals. In an RDF, the hydroxide anions are allowed to diffuse into an organic gel matrix containing the salt mixture needed for the precipitation of the LDH. The chemical structure and composition of the synthesized magnesium–aluminium LDHs are determined using powder X-ray diffraction (PXRD), thermo-gravimetric analysis, differential scanning calorimetry, solid-state nuclear magnetic resonance (SSNMR), Fourier transform infrared and energy dispersive X-ray spectroscopy. This novel technique also allows the investigation of the mechanism of intercalation of some fluorescent probes, such as the neutral three-dimensional rhodamine B (RhB) and the negatively charged two-dimensional 8-hydroxypyrene-1,3,6-trisulfonic acid (HPTS), using in situ steady-state fluorescence spectroscopy. The incorporation of these organic dyes inside the interlayer region of the LDH is confirmed via fluorescence microscopy, solid-state lifetime, SSNMR and PXRD. The activation energies of intercalation of the corresponding molecules (RhB and HPTS) are computed and exhibit dependence on the geometry of the involved probe (two or three dimensions), the charge of the fluorescent molecule (anionic, cationic or neutral) and the cationic ratio of the corresponding LDH. This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’. PMID:27698034

Crystallochromy of perylene pigments: Interference between Frenkel excitons and charge-transfer states

NASA Astrophysics Data System (ADS)

Gisslén, Linus; Scholz, Reinhard

2009-09-01

The optical properties of perylene-based pigments are arising from the interplay between neutral molecular excitations and charge transfer between adjacent molecules. In the crystalline phase, these excitations are coupled via electron and hole transfer, two quantities relating directly to the width of the conduction and valence band in the crystalline phase. Based on the crystal structure determined by x-ray diffraction, density-functional theory (DFT) and Hartree-Fock are used for the calculation of the electronic states of a dimer of stacked molecules. The resulting transfer parameters for electron and hole are used in an exciton model for the coupling between Frenkel excitons and charge-transfer states. The deformation of the positively or negatively charged molecular ions with respect to the neutral ground state is calculated with DFT and the geometry in the optically excited state is deduced from time-dependent DFT and constrained DFT. All of these deformations are interpreted in terms of the elongation of an effective internal vibration which is used subsequently in the exciton model for the crystalline phase. A comparison between the calculated dielectric function and the observed optical spectra allows to deduce the relative energetic position of Frenkel excitons and the charge-transfer state involving stack neighbors, a key parameter for various electronic and optoelectronic device applications. For five out of six perylene pigments studied in the present work, this exciton model results in excellent agreement between calculated and observed optical properties.

Kinetics of intercalation of fluorescent probes in magnesium-aluminium layered double hydroxide within a multiscale reaction-diffusion framework

NASA Astrophysics Data System (ADS)

Saliba, Daniel; Al-Ghoul, Mazen

2016-11-01

We report the synthesis of magnesium-aluminium layered double hydroxide (LDH) using a reaction-diffusion framework (RDF) that exploits the multiscale coupling of molecular diffusion with chemical reactions, nucleation and growth of crystals. In an RDF, the hydroxide anions are allowed to diffuse into an organic gel matrix containing the salt mixture needed for the precipitation of the LDH. The chemical structure and composition of the synthesized magnesium-aluminium LDHs are determined using powder X-ray diffraction (PXRD), thermo-gravimetric analysis, differential scanning calorimetry, solid-state nuclear magnetic resonance (SSNMR), Fourier transform infrared and energy dispersive X-ray spectroscopy. This novel technique also allows the investigation of the mechanism of intercalation of some fluorescent probes, such as the neutral three-dimensional rhodamine B (RhB) and the negatively charged two-dimensional 8-hydroxypyrene-1,3,6-trisulfonic acid (HPTS), using in situ steady-state fluorescence spectroscopy. The incorporation of these organic dyes inside the interlayer region of the LDH is confirmed via fluorescence microscopy, solid-state lifetime, SSNMR and PXRD. The activation energies of intercalation of the corresponding molecules (RhB and HPTS) are computed and exhibit dependence on the geometry of the involved probe (two or three dimensions), the charge of the fluorescent molecule (anionic, cationic or neutral) and the cationic ratio of the corresponding LDH. This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

Electron affinity and excited states of methylglyoxal

NASA Astrophysics Data System (ADS)

Dauletyarov, Yerbolat; Dixon, Andrew R.; Wallace, Adam A.; Sanov, Andrei

2017-07-01

Using photoelectron imaging spectroscopy, we characterized the anion of methylglyoxal (X2A″ electronic state) and three lowest electronic states of the neutral methylglyoxal molecule: the closed-shell singlet ground state (X1A'), the lowest triplet state (a3A″), and the open-shell singlet state (A1A″). The adiabatic electron affinity (EA) of the ground state, EA(X1A') = 0.87(1) eV, spectroscopically determined for the first time, compares to 1.10(2) eV for unsubstituted glyoxal. The EAs (adiabatic attachment energies) of two excited states of methylglyoxal were also determined: EA(a3A″) = 3.27(2) eV and EA(A1A″) = 3.614(9) eV. The photodetachment of the anion to each of these two states produces the neutral species near the respective structural equilibria; hence, the a3A″ ← X2A″ and A1A″ ← X2A″ photodetachment transitions are dominated by intense peaks at their respective origins. The lowest-energy photodetachment transition, on the other hand, involves significant geometry relaxation in the X1A' state, which corresponds to a 60° internal rotation of the methyl group, compared to the anion structure. Accordingly, the X1A' ← X2A″ transition is characterized as a broad, congested band, whose vertical detachment energy, VDE = 1.20(4) eV, significantly exceeds the adiabatic EA. The experimental results are in excellent agreement with the ab initio predictions using several equation-of-motion methodologies, combined with coupled-cluster theory.

[C ii] 158 μm line detection of the warm ionized medium in the Scutum-Crux spiral arm tangency

NASA Astrophysics Data System (ADS)

Velusamy, T.; Langer, W. D.; Pineda, J. L.; Goldsmith, P. F.

2012-05-01

Context. The Herschel HIFI GOT C+ Galactic plane [C ii] spectral survey has detected strong emission at the spiral arm tangencies. Aims: We use the unique viewing geometry of the Scutum-Crux (S-C) tangency nearl = 30° to detect the warm ionized medium (WIM) component traced by [CII] and to study the effects of spiral density waves on Interstellar Medium (ISM) gas. Methods: We compare [C ii] velocity features with ancillary H i, 12CO and 13CO data near tangent velocities at each longitude to separate the cold neutral medium and the warm neutral + ionized components in the S-C tangency, then we identify [C ii] emission at the highest velocities without any contribution from 12CO clouds, as WIM. Results: We present the GOT C+ results for the S-C tangency. We interpret the diffuse and extended excess [C ii] emission at and above the tangent velocities as arising in the electron-dominated warm ionized gas in the WIM. We derive an electron density in the range of 0.2-0.9 cm-3 at each longitude, a factor of several higher than the average value from Hα and pulsar dispersion. Conclusions: We interpret the excess [C ii] in S-C tangency as shock compression of the WIM induced by the spiral density waves. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.

DFT study on the standard electrode potentials of imidazole, tetrathiafulvalene, and tetrathiafulvalene-imidazole.

PubMed

Tugsuz, Tugba

2010-12-30

Extensive DFT calculations on the standard electrode potentials of imidazole (Im), tetrathiafulvalene (TTF), and 2-, 4-, and 5-TTF-Im were carried out. Geometries and Gibbs free energies of H-bonded dimer, anion, protonated cation, and neutral structures of Im, mono- and dication, and neutral structures of TTF in gas and acetonitrile solvent were computed by using 10 hybrid density functionals (B3LYP, TPSSH, PBEH1PBE, M06, M062X, X3LYP, BMK, B1B95, M05, M052X) combined with the TZVP basis set. CPCM and SMD solvation models were applied to predict the Gibbs free energies of molecules in acetonitrile solvent. Frequency calculations were carried out for all structures, and none of them has been found to exhibit any imaginary frequency. Finally, the BMK hybrid functional was selected for computation of the standard electrode potential of TTF-Im, because it gives the most accurate values in both Im and TTF, differing by 0.05 V from the experimental ones. Moreover, frequencies from the BMK functional are reasonably close to the experimental ones. The standard electrode potentials of 2-, 4-, and 5-TTF-Im predicted for two-electron oxidation are 0.946, 0.870, and 0.839 V in CPCM and 0.927, 0.866, and 0.824 V in SMD. For one-electron oxidation these are 0.491, 0.421, and 0.400 V in CPCM and 0.476, 0.377, and 0.360 V in SMD, respectively.

The Structure and Variability of Extended S II 1256Å Emission Near Io

NASA Astrophysics Data System (ADS)

Woodward, R. C.; Roesler, F. L.; Oliversen, R. J.; Smyth, W. H.; Moos, H. W.; Bagenal, F.

2001-05-01

Since the first Space Telescope Imaging Spectrograph (STIS) observations of Io in 1997 [1], 32 spectrally dispersed STIS images of Io containing the S II 1256Å line have been obtained during eight ``visits'' (observing sequences). Each image is a 2'' x 25'' rectangle containing Io, which includes emission out to 15--40 Io radii from the moon, depending on viewing geometry. After carefully removing contamination from spectrally adjacent lines, the variable dark current in the STIS FUV MAMA, and the contribution of the foreground/background plasma torus, we have examined the S II 1256Å emission away from the surface of Io in each image. We have also compared these data with the overall plasma torus, as seen in [S II] 6731Å groundbased images [2] (which have been acquired throughout this time period, and overlap three of the eight visits in particular). We find that the S II 1256Å emission is quite different from the neutral O and S UV emission observed simultaneously. It falls off more slowly and less symmetrically, and has greater temporal variability; these effects cannot adequately be explained as a simple function of phase, viewing geometry, and System~III magnetic longitude, although a System~III dependence is present. Earlier [3], we reported a large, highly asymmetric brightening in the extended S II 1256Å emission on 14 October 1997, correlated with brightenings in neutral O and S UV lines in the same STIS data and with [O I] 6300Å observed from the ground; this brightening is now seen to be unique in the full dataset, both in brightness and in asymmetry. (This is consistent with the much larger groundbased [O I] 6300Å dataset [4], in which features comparable to the 14 October 1997 brightening are rare.) These and other results, and their implications for the Io-torus interaction, will be discussed. This work was supported in part by NASA grants NAS5-30131 and NAG5-6546, and RTOP 344-32-30. References: [1] Roesler et al., Science 283, 353 (1999). [2] Woodward et al., B.A.A.S. 32, 1059 (2000). [3] Woodward et al., Eos 81, S290 (2000). [4] Oliversen et al., J.G.R., in press.

Geometry of the hemispherical radiometric footprint over plant canopies

NASA Astrophysics Data System (ADS)

Marcolla, B.; Cescatti, A.

2017-11-01

Radiometric measurements of hemispherical surface reflectance and long-wave irradiance are required to quantify the broadband albedo and the outgoing thermal radiation. These observations are typically integrated with eddy covariance measurements of sensible and latent heat fluxes to characterize the surface energy budget. While the aerodynamic footprint has been widely investigated, the geometry of the hemispherical radiometric footprint over plant canopies has been rarely tackled. In the present work, the size and shape of the hemispherical radiometric footprint are formalized for a bare surface and in presence of a vegetation cover. For this purpose, four idealized canopies are analyzed and the dependency of the radiometric footprint on leaf area index and canopy height is explored. Besides, the radiometric footprint is compared with the aerodynamic footprint in conditions of neutral stability. It was observed that almost 100% of the hemispherical radiometric signal originates within a distance of a few radiometer heights, while only about 50-80% of the cumulative aerodynamic signal is generated within a distance of about 20 sensor heights. In order to achieve comparable extensions of the footprint areas, hemispherical radiometric measurements should therefore be taken about 6-15 times higher than turbulent flux ones, depending on the vegetation type. The analysis also highlights that the size of the radiative footprint decreases at increasing leaf area index, whereas the aerodynamic footprint shows an opposite behavior. For the abovementioned reasons, this work may support the interpretation of energy flux measurements and the optimal design of eddy covariance stations located in heterogeneous sites.

Performance limits of ion extraction systems with non-circular apertures

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

Shagayda, A., E-mail: shagayda@gmail.com; Madeev, S.

A three-dimensional computer simulation is used to determine the perveance limitations of ion extraction systems with non-circular apertures. The objective of the study is to analyze the possibilities to improve mechanical strength of the ion optics made of carbon-carbon composite materials. Non-circular grid apertures are better suited to the physical structure of carbon-carbon composite materials, than conventionally used circular holes in a hexagonal pattern, because they allow a fewer number of cut fibers. However, the slit-type accelerating systems, usually regarded as the main alternative to the conventional ion optics, have an intolerably narrow range of operating perveance values at whichmore » there is no direct ion impingement on the acceleration grid. This paper presents results of comparative analysis of a number of different ion optical systems with non-circular apertures and conventional ion optical systems with circular apertures. It has been revealed that a relatively wide perveance range without direct ion impingement may be obtained with apertures shaped as a square with rounded corners. Numerical simulations show that this geometry may have equivalent perveance range as the traditional geometry with circular apertures while being more mechanically robust. In addition, such important characteristics, as the effective transparency for both the ions and the neutral atoms, the height of the potential barrier reflecting the downstream plasma electrons and the angular divergence of the beamlet also can be very close to these parameters for the optics with circular apertures.« less

Dissociative Ionization and Product Distributions of Benzene and Pyridine by Electron Impact

NASA Technical Reports Server (NTRS)

Dateo, Christopher E.; Huo, Winifred M.; Fletcher, Graham D.

2003-01-01

We report a theoretical study of the dissociative ionization (DI) and product distributions of benzene (C6H6) and pyridine (C5H5N) from their low-lying ionization channels. Our approach makes use of the fact that electronic motion is much faster than nuclear motion allowing DI to be treated as a two-step process. The first step is the electron-impact ionization resulting in an ion with the same nuclear geometry as the neutral molecule. In the second step, the nuclei relax from the initial geometry and undergo unimolecular dissociation. For the ionization process we use the improved binary-encounter dipole (iBED) model [W.M. Huo, Phys. Rev. A64,042719-I (2001)]. For the unimolecular dissociation, we use multiconfigurational self-consistent field (MCSCF) methods to determine the steepest descent pathways to the possible product channels. More accurate methods are then used to obtain better energetics of the paths which are used to determine unimolecular dissociation probabilities and product distributions. Our analysis of the dissociation products and the thresholds of their productions for benzene are compared with the recent dissociative photoionization meausurements of benzene by Feng et al. [R. Feng, G. Cooper, C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 123,211 (2002)] and the dissociative photoionization measurements of pyridine by Tixier et al. [S. Tixier, G. Cooper, R. Feng, C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 123,185 (2002)] using dipole (e,e+ion) coincidence spectroscopy.

Tomographic diagnostic of the hydrogen beam from a negative ion source

NASA Astrophysics Data System (ADS)

Agostini, M.; Brombin, M.; Serianni, G.; Pasqualotto, R.

2011-10-01

In this paper the tomographic diagnostic developed to characterize the 2D density distribution of a particle beam from a negative ion source is described. In particular, the reliability of this diagnostic has been tested by considering the geometry of the source for the production of ions of deuterium extracted from an rf plasma (SPIDER). SPIDER is a low energy prototype negative ion source for the international thermonuclear experimental reactor (ITER) neutral beam injector, aimed at demonstrating the capability to create and extract a current of D- (H-) ions up to 50 A (60 A) accelerated at 100 kV. The ions are extracted over a wide surface (1.52×0.56m2) with a uniform plasma density which is prescribed to remain within 10% of the mean value. The main target of the tomographic diagnostic is the measurement of the beam uniformity with sufficient spatial resolution and of its evolution throughout the pulse duration. To reach this target, a tomographic algorithm based on the simultaneous algebraic reconstruction technique is developed and the geometry of the lines of sight is optimized so as to cover the whole area of the beam. Phantoms that reproduce different experimental beam configurations are simulated and reconstructed, and the role of the noise in the signals is studied. The simulated phantoms are correctly reconstructed and their two-dimensional spatial nonuniformity is correctly estimated, up to a noise level of 10% with respect to the signal.

Strain Distribution in REBCO-Coated Conductors Bent With the Constant-Perimeter Geometry

DOE PAGES

Wang, Xiaorong; Arbelaez, Diego; Caspi, Shlomo; ...

2017-10-24

Here, cable and magnet applications require bending REBa 2Cu 3O 7-δ (REBCO, RE = rare earth) tapes around a former to carry high current or generate specific magnetic fields. With a high aspect ratio, REBCO tapes favor the bending along their broad surfaces (easy way) than their thin edges (hard way). The easy-way bending forms can be effectively determined by the constant-perimeter method that was developed in the 1970s to fabricate accelerator magnets with flat thin conductors. The method, however, does not consider the strain distribution in the REBCO layer that can result from bending. Therefore, the REBCO layer canmore » be overstrained and damaged even if it is bent in an easy way as determined by the constant-perimeter method. To address this issue, we developed a numerical approach to determine the strain in the REBCO layer using the local curvatures of the tape neutral plane. Two orthogonal strain components are determined: the axial component along the tape length and the transverse component along the tape width. These two components can be used to determine the conductor critical current after bending. The approach is demonstrated with four examples relevant for applications: a helical form for cables, forms for canted cos θ dipole and quadrupole magnets, and a form for the coil end design. The approach allows us to optimize the design of REBCO cables and magnets based on the constant-perimeter geometry and to reduce the strain-induced critical current degradation.« less

Improved understanding of the hot cathode current modes and mode transitions [Mechanism of the hot cathode current mode transitions

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

Campanell, Michael D.; Umansky, M. V.

Hot cathodes are crucial components in a variety of plasma sources and applications, but they induce mode transitions and oscillations that are not fully understood. It is often assumed that negatively biased hot cathodes have a space-charge limited (SCL) sheath whenever the current is limited. Here, we show on theoretical grounds that a SCL sheath cannot persist. First, charge-exchange ions born within the virtual cathode (VC) region get trapped and build up. After the ion density reaches the electron density at a point in the VC, a new neutral region is formed and begins growing in space. In planar geometry,more » this 'new plasma' containing cold trapped ions and cold thermoelectrons grows towards the anode and fills the gap, leaving behind an inverse cathode sheath. This explains how transitions from temperature-limited mode to anode glow mode occur in thermionic discharge experiments with magnetic fields. If the hot cathode is a small filament in an unmagnetized plasma, the trapped ion region is predicted to grow radially in both directions, get expelled if it reaches the cathode, and reform periodically. Filament-induced current oscillations consistent with this prediction have been reported in experiments. Here, we set up planar geometry simulations of thermionic discharges and demonstrate several mode transition phenomena for the first time. Lastly, our continuum kinetic code lacks the noise of particle simulations, enabling a closer study of the temporal dynamics.« less

Lamellar cationic lipid-DNA complexes from lipids with a strong preference for planar geometry: A Minimal Electrostatic Model.

PubMed

Perico, Angelo; Manning, Gerald S

2014-11-01

We formulate and analyze a minimal model, based on condensation theory, of the lamellar cationic lipid (CL)-DNA complex of alternately charged lipid bilayers and DNA monolayers in a salt solution. Each lipid bilayer, composed by a random mixture of cationic and neutral lipids, is assumed to be a rigid uniformly charged plane. Each DNA monolayer, located between two lipid bilayers, is formed by the same number of parallel DNAs with a uniform separation distance. For the electrostatic calculation, the model lipoplex is collapsed to a single plane with charge density equal to the net lipid and DNA charge. The free energy difference between the lamellar lipoplex and a reference state of the same number of free lipid bilayers and free DNAs, is calculated as a function of the fraction of CLs, of the ratio of the number of CL charges to the number of negative charges of the DNA phosphates, and of the total number of planes. At the isoelectric point the free energy difference is minimal. The complex formation, already favoured by the decrease of the electrostatic charging free energy, is driven further by the free energy gain due to the release of counterions from the DNAs and from the lipid bilayers, if strongly charged. This minimal model compares well with experiment for lipids having a strong preference for planar geometry and with major features of more detailed models of the lipoplex. © 2014 Wiley Periodicals, Inc.

Improved understanding of the hot cathode current modes and mode transitions [Mechanism of the hot cathode current mode transitions

DOE PAGES

Campanell, Michael D.; Umansky, M. V.

2017-11-22

Hot cathodes are crucial components in a variety of plasma sources and applications, but they induce mode transitions and oscillations that are not fully understood. It is often assumed that negatively biased hot cathodes have a space-charge limited (SCL) sheath whenever the current is limited. Here, we show on theoretical grounds that a SCL sheath cannot persist. First, charge-exchange ions born within the virtual cathode (VC) region get trapped and build up. After the ion density reaches the electron density at a point in the VC, a new neutral region is formed and begins growing in space. In planar geometry,more » this 'new plasma' containing cold trapped ions and cold thermoelectrons grows towards the anode and fills the gap, leaving behind an inverse cathode sheath. This explains how transitions from temperature-limited mode to anode glow mode occur in thermionic discharge experiments with magnetic fields. If the hot cathode is a small filament in an unmagnetized plasma, the trapped ion region is predicted to grow radially in both directions, get expelled if it reaches the cathode, and reform periodically. Filament-induced current oscillations consistent with this prediction have been reported in experiments. Here, we set up planar geometry simulations of thermionic discharges and demonstrate several mode transition phenomena for the first time. Lastly, our continuum kinetic code lacks the noise of particle simulations, enabling a closer study of the temporal dynamics.« less

Performance limits of ion extraction systems with non-circular apertures.

PubMed

Shagayda, A; Madeev, S

2016-04-01

A three-dimensional computer simulation is used to determine the perveance limitations of ion extraction systems with non-circular apertures. The objective of the study is to analyze the possibilities to improve mechanical strength of the ion optics made of carbon-carbon composite materials. Non-circular grid apertures are better suited to the physical structure of carbon-carbon composite materials, than conventionally used circular holes in a hexagonal pattern, because they allow a fewer number of cut fibers. However, the slit-type accelerating systems, usually regarded as the main alternative to the conventional ion optics, have an intolerably narrow range of operating perveance values at which there is no direct ion impingement on the acceleration grid. This paper presents results of comparative analysis of a number of different ion optical systems with non-circular apertures and conventional ion optical systems with circular apertures. It has been revealed that a relatively wide perveance range without direct ion impingement may be obtained with apertures shaped as a square with rounded corners. Numerical simulations show that this geometry may have equivalent perveance range as the traditional geometry with circular apertures while being more mechanically robust. In addition, such important characteristics, as the effective transparency for both the ions and the neutral atoms, the height of the potential barrier reflecting the downstream plasma electrons and the angular divergence of the beamlet also can be very close to these parameters for the optics with circular apertures.

New Constraints on the Geometry and Kinematics of Matter Surrounding the Accretion Flow in X-Ray Binaries from Chandra High-Energy Transmission Grating X-Ray Spectroscopy

NASA Technical Reports Server (NTRS)

Tzanavaris, P.; Yaqoob, T.

2018-01-01

The narrow, neutral Fe Ka fluorescence emission line in X-ray binaries (XRBs) is a powerful probe of the geometry, kinematics, and Fe abundance of matter around the accretion flow. In a recent study it has been claimed, using Chandra High-Energy Transmission Grating (HETG) spectra for a sample of XRBs, that the circumnuclear material is consistent with a solar-abundance, uniform, spherical distribution. It was also claimed that the Fe Ka line was unresolved in all cases by the HETG. However, these conclusions were based on ad hoc models that did not attempt to relate the global column density to the Fe Ka line emission. We revisit the sample and test a self-consistent model of a uniform, spherical X-ray reprocessor against HETG spectra from 56 observations of 14 Galactic XRBs. We find that the model is ruled out in 13/14 sources because a variable Fe abundance is required. In two sources a spherical distribution is viable, but with nonsolar Fe abundance. We also applied a solar-abundance Compton-thick reflection model, which can account for the spectra that are inconsistent with a spherical model, but spectra with a broader bandpass are required to better constrain model parameters. We also robustly measured the velocity width of the Fe Ka line and found FWHM values of up to approx. 5000 km/s. Only in some spectra was the Fe Ka line unresolved by the HETG.

Strain Distribution in REBCO-Coated Conductors Bent With the Constant-Perimeter Geometry

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

Wang, Xiaorong; Arbelaez, Diego; Caspi, Shlomo

Here, cable and magnet applications require bending REBa 2Cu 3O 7-δ (REBCO, RE = rare earth) tapes around a former to carry high current or generate specific magnetic fields. With a high aspect ratio, REBCO tapes favor the bending along their broad surfaces (easy way) than their thin edges (hard way). The easy-way bending forms can be effectively determined by the constant-perimeter method that was developed in the 1970s to fabricate accelerator magnets with flat thin conductors. The method, however, does not consider the strain distribution in the REBCO layer that can result from bending. Therefore, the REBCO layer canmore » be overstrained and damaged even if it is bent in an easy way as determined by the constant-perimeter method. To address this issue, we developed a numerical approach to determine the strain in the REBCO layer using the local curvatures of the tape neutral plane. Two orthogonal strain components are determined: the axial component along the tape length and the transverse component along the tape width. These two components can be used to determine the conductor critical current after bending. The approach is demonstrated with four examples relevant for applications: a helical form for cables, forms for canted cos θ dipole and quadrupole magnets, and a form for the coil end design. The approach allows us to optimize the design of REBCO cables and magnets based on the constant-perimeter geometry and to reduce the strain-induced critical current degradation.« less

The effect of hip positioning on the projected femoral neck-shaft angle: a modeling study.

PubMed

Bhashyam, Abhiram R; Rodriguez, Edward K; Appleton, Paul; Wixted, John J

2018-04-03

The femoral neck-shaft angle (NSA) is used to restore normal hip geometry during hip fracture repair. Femoral rotation is known to affect NSA measurement, but the effect of hip flexion-extension is unknown. The goals of this study were to determine and test mathematical models of the relationship between hip flexion-extension, femoral rotation and NSA. We hypothesized that hip flexion-extension and femoral rotation would result in NSA measurement error. Two mathematical models were developed to predict NSA in varying degrees of hip flexion-extension and femoral rotation. The predictions of the equations were tested in vitro using a model that varied hip flexion-extension while keeping rotation constant, and vice versa. The NSA was measured from an AP radiograph obtained with a C-arm. Attributable measurement error based on hip positioning was calculated from the models. The predictions of the model correlated well with the experimental data (correlation coefficient = 0.82 - 0.90). A wide range of patient positioning was found to result in less than 5-10 degree error in the measurement of NSA. Hip flexion-extension and femoral rotation had a synergistic effect in measurement error of the NSA. Measurement error was minimized when hip flexion-extension was within 10 degrees of neutral. This study demonstrates that hip flexion-extension and femoral rotation significantly affect the measurement of the NSA. To avoid inadvertently fixing the proximal femur in varus or valgus, the hip should be positioned within 10 degrees of neutral flexion-extension with respect to the C-arm to minimize positional measurement error. N/A, basic science study.

Co-Flow Hollow Cathode Technology

NASA Technical Reports Server (NTRS)

Hofer, Richard R.; Goebel, Dan M.

2011-01-01

Hall thrusters utilize identical hollow cathode technology as ion thrusters, yet must operate at much higher mass flow rates in order to efficiently couple to the bulk plasma discharge. Higher flow rates are necessary in order to provide enough neutral collisions to transport electrons across magnetic fields so that they can reach the discharge. This higher flow rate, however, has potential life-limiting implications for the operation of the cathode. A solution to the problem involves splitting the mass flow into the hollow cathode into two streams, the internal and external flows. The internal flow is fixed and set such that the neutral pressure in the cathode allows for a high utilization of the emitter surface area. The external flow is variable depending on the flow rate through the anode of the Hall thruster, but also has a minimum in order to suppress high-energy ion generation. In the co-flow hollow cathode, the cathode assembly is mounted on thruster centerline, inside the inner magnetic core of the thruster. An annular gas plenum is placed at the base of the cathode and propellant is fed throughout to produce an azimuthally symmetric flow of gas that evenly expands around the cathode keeper. This configuration maximizes propellant utilization and is not subject to erosion processes. External gas feeds have been considered in the past for ion thruster applications, but usually in the context of eliminating high energy ion production. This approach is adapted specifically for the Hall thruster and exploits the geometry of a Hall thruster to feed and focus the external flow without introducing significant new complexity to the thruster design.

Progress in diagnostics of the COMPASS tokamak

NASA Astrophysics Data System (ADS)

Weinzettl, V.; Adamek, J.; Berta, M.; Bilkova, P.; Bogar, O.; Bohm, P.; Cavalier, J.; Dejarnac, R.; Dimitrova, M.; Ficker, O.; Fridrich, D.; Grover, O.; Hacek, P.; Havlicek, J.; Havranek, A.; Horacek, J.; Hron, M.; Imrisek, M.; Komm, M.; Kovarik, K.; Krbec, J.; Markovic, T.; Matveeva, E.; Mitosinkova, K.; Mlynar, J.; Naydenkova, D.; Panek, R.; Paprok, R.; Peterka, M.; Podolnik, A.; Seidl, J.; Sos, M.; Stockel, J.; Tomes, M.; Varavin, M.; Varju, J.; Vlainic, M.; Vondracek, P.; Zajac, J.; Zacek, F.; Stano, M.; Anda, G.; Dunai, D.; Krizsanoczi, T.; Refy, D.; Zoletnik, S.; Silva, A.; Gomes, R.; Pereira, T.; Popov, Tsv.; Sarychev, D.; Ermak, G. P.; Zebrowski, J.; Jakubowski, M.; Rabinski, M.; Malinowski, K.; Nanobashvili, S.; Spolaore, M.; Vianello, N.; Gauthier, E.; Gunn, J. P.; Devitre, A.

2017-12-01

The COMPASS tokamak at IPP Prague is a small-size device with an ITER-relevant plasma geometry and operating in both the Ohmic as well as neutral beam assisted H-modes since 2012. A basic set of diagnostics installed at the beginning of the COMPASS operation has been gradually broadened in type of diagnostics, extended in number of detectors and collected channels and improved by an increased data acquisition speed. In recent years, a significant progress in diagnostic development has been motivated by the improved COMPASS plasma performance and broadening of its scientific programme (L-H transition and pedestal scaling studies, magnetic perturbations, runaway electron control and mitigation, plasma-surface interaction and corresponding heat fluxes, Alfvenic and edge localized mode observations, disruptions, etc.). In this contribution, we describe major upgrades of a broad spectrum of the COMPASS diagnostics and discuss their potential for physical studies. In particular, scrape-off layer plasma diagnostics will be represented by a new concept for microsecond electron temperature and heat flux measurements - we introduce a new set of divertor Langmuir and ball-pen probe arrays, newly constructed probe heads for reciprocating manipulators as well as several types of standalone probes. Among optical tools, an upgraded high-resolution edge Thomson scattering diagnostic for pedestal studies and a set of new visible light and infrared (plasma-surface interaction investigations) cameras will be described. Particle and beam diagnostics will be covered by a neutral particle analyzer, diagnostics on a lithium beam, Cherenkov detectors (for a direct detection of runaway electrons) and neutron detectors. We also present new modifications of the microwave reflectometer for fast edge density profile measurements.

Design and fabrication of a duoplasmatron extraction geometry and LEBT for the LANSCE H{sup +} RFQ project

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

Fortgang, C. M., E-mail: cfortgang@lanl.gov; Batygin, Y. K.; Draganic, I. N.

The 750-keV H{sup +} Cockcroft-Walton at LANSCE will be replaced with a recently fabricated 4-rod Radio Frequency Quadrupole (RFQ) with injection energy of 35 keV. The existing duoplasmatron source extraction optics need to be modified to produce up to 35 mA of H{sup +} current with an emittance <0.02 π-cm-mrad (rms, norm) for injection into the RFQ. Parts for the new source have been fabricated and assembly is in process. We will use the existing duoplasmatron source with a newly designed extraction system and low energy beam transport (LEBT) for beam injection into the RFQ. In addition to source modifications,more » we need a new LEBT for transport and matching into the RFQ. The LEBT uses two magnetic solenoids with enough drift space between them to accommodate diagnostics and a beam deflector. The LEBT is designed to work over a range of space-charge neutralized currents and emittances. The LEBT is optimized in the sense that it minimizes the beam size in both solenoids for a point design of a given neutralized current and emittance. Special attention has been given to estimating emittance growth due to source extraction optics and solenoid aberrations. Examples of source-to-RFQ matching and emittance growth (due to both non-linear space charge and solenoid aberrations) are presented over a range of currents and emittances about the design point. A mechanical layout drawing will be presented along with the status of the source and LEBT, design, and fabrication.« less

Deriving the Properties of Coronal Pressure Fronts in 3D: Application to the 2012 May 17 Ground Level Enhancement

NASA Astrophysics Data System (ADS)

Rouillard, A. P.; Plotnikov, I.; Pinto, R. F.; Tirole, M.; Lavarra, M.; Zucca, P.; Vainio, R.; Tylka, A. J.; Vourlidas, A.; De Rosa, M. L.; Linker, J.; Warmuth, A.; Mann, G.; Cohen, C. M. S.; Mewaldt, R. A.

2016-12-01

We study the link between an expanding coronal shock and the energetic particles measured near Earth during the ground level enhancement of 2012 May 17. We developed a new technique based on multipoint imaging to triangulate the three-dimensional (3D) expansion of the shock forming in the corona. It uses images from three vantage points by mapping the outermost extent of the coronal region perturbed by the pressure front. We derive for the first time the 3D velocity vector and the distribution of Mach numbers, M FM, of the entire front as a function of time. Our approach uses magnetic field reconstructions of the coronal field, full magnetohydrodynamic simulations and imaging inversion techniques. We find that the highest M FM values appear near the coronal neutral line within a few minutes of the coronal mass ejection onset; this neutral line is usually associated with the source of the heliospheric current and plasma sheet. We illustrate the variability of the shock speed, shock geometry, and Mach number along different modeled magnetic field lines. Despite the level of uncertainty in deriving the shock Mach numbers, all employed reconstruction techniques show that the release time of GeV particles occurs when the coronal shock becomes super-critical (M FM > 3). Combining in situ measurements with heliospheric imagery, we also demonstrate that magnetic connectivity between the accelerator (the coronal shock of 2012 May 17) and the near-Earth environment is established via a magnetic cloud that erupted from the same active region roughly five days earlier.

Single layers and multilayers of GaN and AlN in square-octagon structure: Stability, electronic properties, and functionalization

NASA Astrophysics Data System (ADS)

Gürbüz, E.; Cahangirov, S.; Durgun, E.; Ciraci, S.

2017-11-01

Further to planar single-layer hexagonal structures, GaN and AlN can also form free-standing, single-layer structures constructed from squares and octagons. We performed an extensive analysis of dynamical and thermal stability of these structures in terms of ab initio finite-temperature molecular dynamics and phonon calculations together with the analysis of Raman and infrared active modes. These single-layer square-octagon structures of GaN and AlN display directional mechanical properties and have wide, indirect fundamental band gaps, which are smaller than their hexagonal counterparts. These density functional theory band gaps, however, increase and become wider upon correction. Under uniaxial and biaxial tensile strain, the fundamental band gaps decrease and can be closed. The electronic and magnetic properties of these single-layer structures can be modified by adsorption of various adatoms, or by creating neutral cation-anion vacancies. The single-layer structures attain magnetic moment by selected adatoms and neutral vacancies. In particular, localized gap states are strongly dependent on the type of vacancy. The energetics, binding, and resulting electronic structure of bilayer, trilayer, and three-dimensional (3D) layered structures constructed by stacking the single layers are affected by vertical chemical bonds between adjacent layers. In addition to van der Waals interaction, these weak vertical bonds induce buckling in planar geometry and enhance their binding, leading to the formation of stable 3D layered structures. In this respect, these multilayers are intermediate between van der Waals solids and wurtzite crystals, offering a wide range of tunability.

Characterization and biological studies on Co(II), Ni(II) and Cu(II) complexes of carbohydrazones ending by pyridyl ring.

PubMed

Abu El-Reash, G M; El-Gammal, O A; Ghazy, S E; Radwan, A H

2013-03-01

The chelating behavior of ligands based on carbohydrazone core modified with pyridine end towards Co(II), Ni(II) and Cu(II) ions have been examined. The ligands derived from the condensation of carbohydrazide with 2-acetylpyridine (H(2)APC) and 4-acetylpyridine (H(2)APEC). The (1)H NMR, IR data and the binding energy calculations of H(2)APC revealed the presence of two stereoisomers syn and anti in the solid state and in the solution. The (1)H NMR, IR data and the binding energy calculations confirmed the presence of H(2)APEC in one keto form only in the solid state and in the solution. The spectroscopic data confirmed that H(2)APC behaves as a monobasic pentadentate in Co(II) and Cu(II) complexes and as mononegative tetradentate in Ni(II) complex. On the other hand, H(2)APEC acts as a mononegative tridentate in Co(II) complex, neutral tridentate in Ni(II) complex and neutral bidentate in Cu(II) complex. The electronic spectra and the magnetic measurements of complexes as well as the ESR of the copper complexes suggested the octahedral geometry. The bond length and bond angles were evaluated by DFT method using material studio program. The thermal behavior and the kinetic parameters of degradation were determined using Coats-Redfern and Horowitz-Metzger methods. The antioxidant (DDPH and ABTS methods), anti-hemolytic and in vitro Ehrlich ascites of the compounds have been screened. Copyright © 2012 Elsevier B.V. All rights reserved.

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

Hlond, M.; Bzowski, M.; Moebius, E.

Post-launch boresight of the IBEX-Lo instrument on board the Interstellar Boundary Explorer (IBEX) is determined based on IBEX-Lo Star Sensor observations. Accurate information on the boresight of the neutral gas camera is essential for precise determination of interstellar gas flow parameters. Utilizing spin-phase information from the spacecraft attitude control system (ACS), positions of stars observed by the Star Sensor during two years of IBEX measurements were analyzed and compared with positions obtained from a star catalog. No statistically significant differences were observed beyond those expected from the pre-launch uncertainty in the Star Sensor mounting. Based on the star observations andmore » their positions in the spacecraft reference system, pointing of the IBEX satellite spin axis was determined and compared with the pointing obtained from the ACS. Again, no statistically significant deviations were observed. We conclude that no systematic correction for boresight geometry is needed in the analysis of IBEX-Lo observations to determine neutral interstellar gas flow properties. A stack-up of uncertainties in attitude knowledge shows that the instantaneous IBEX-Lo pointing is determined to within {approx}0.{sup 0}1 in both spin angle and elevation using either the Star Sensor or the ACS. Further, the Star Sensor can be used to independently determine the spacecraft spin axis. Thus, Star Sensor data can be used reliably to correct the spin phase when the Star Tracker (used by the ACS) is disabled by bright objects in its field of view. The Star Sensor can also determine the spin axis during most orbits and thus provides redundancy for the Star Tracker.« less

Adenovirus 36, Adiposity, and Bone Strength in Late-Adolescent Females

PubMed Central

Laing, Emma M; Tripp, Ralph A; Pollock, Norman K; Baile, Clifton A; Della-Fera, Mary Anne; Rayalam, Srujana; Tompkins, Stephen M; Keys, Deborah A; Lewis, Richard D

2017-01-01

Adenovirus 36 (Ad36) is the only adenovirus to date that has been linked with obesity in humans. Our previous studies in late-adolescent females suggest that excess weight in the form of fat mass is associated with lower cortical bone strength. The purpose of this study was to assess the relationship between Ad36-specific antibodies, adiposity, and bone strength in our sample of late-adolescent females. A cross-sectional study of 115 females aged 18 to 19 years was performed. Participants were classified according to adiposity by dual-energy X-ray absorptiometry (body fat percentage as normal-fat [<32% body fat; n=93] or high-fat [≥ 32% body fat; n=22]), and according to the presence of Ad36-specific neutralizing antibodies. Peripheral quantitative computed tomography measured bone parameters at the 4% (trabecular bone) and 20% (cortical bone) site, and muscle cross-sectional area (MCSA) at the 66% site, from the distal metaphyses of the radius and the tibia. Bone strength was determined from volumetric bone mineral density and bone geometry to calculate bone strength index (BSI; trabecular site) and polar strength–strain index (SSI; cortical site). After adjustment for MCSA and limb length, radial SSI was lower in Ad36+ versus Ad36− subjects from the high-fat group (p<0.03), but not the normal-fat group. No significant differences were observed between groups in tibial SSI or BSI. These data support an association of adiposity and cortical bone strength at the radius with the presence of neutralizing antibodies to Ad36 in late-adolescent females. PMID:23296755

Biomechanical modelling for breast image registration

NASA Astrophysics Data System (ADS)

Lee, Angela; Rajagopal, Vijay; Chung, Jae-Hoon; Bier, Peter; Nielsen, Poul M. F.; Nash, Martyn P.

2008-03-01

Breast cancer is a leading cause of death in women. Tumours are usually detected by palpation or X-ray mammography followed by further imaging, such as magnetic resonance imaging (MRI) or ultrasound. The aim of this research is to develop a biophysically-based computational tool that will allow accurate collocation of features (such as suspicious lesions) across multiple imaging views and modalities in order to improve clinicians' diagnosis of breast cancer. We have developed a computational framework for generating individual-specific, 3D finite element models of the breast. MR images were obtained of the breast under gravity loading and neutrally buoyant conditions. Neutrally buoyant breast images, obtained whilst immersing the breast in water, were used to estimate the unloaded geometry of the breast (for present purposes, we have assumed that the densities of water and breast tissue are equal). These images were segmented to isolate the breast tissues, and a tricubic Hermite finite element mesh was fitted to the digitised data points in order to produce a customized breast model. The model was deformed, in accordance with finite deformation elasticity theory, to predict the gravity loaded state of the breast in the prone position. The unloaded breast images were embedded into the reference model and warped based on the predicted deformation. In order to analyse the accuracy of the model predictions, the cross-correlation image comparison metric was used to compare the warped, resampled images with the clinical images of the prone gravity loaded state. We believe that a biomechanical image registration tool of this kind will aid radiologists to provide more reliable diagnosis and localisation of breast cancer.

Parametric study of ion heating in a burnout device (HIP-1)

NASA Technical Reports Server (NTRS)

Sigman, D. R.; Reinmann, J. J.; Lauver, M. R.

1974-01-01

Results of further studies on the Lewis Research Center hot-ion plasma source (HIP-1) are reported. Changes have been made in both the electrode geometry and materials to produce higher ion temperatures. Ion temperature increased significantly with increased vacuum pumping speed. The best ion temperatures achieved, so far, for H(+), D(+), and He(+) plasmas are estimated to be equal to, or greater than 0.6, equal to, or greater than 0.9, and equal to, greater than 2.0 keV, respectively. Electrode pairs produced high ion temperatures whether on the magnetic axis or off it by 5.5 cm. Multiple sources, one on-axis and one off-axis, were run simultaneously from a single power supply by using independent gas feed rates. A momentum analyzer has been added to the charge-exchange neutral particle analyzer to identify particles according to mass, as well as energy. Under any given plasma condition, the higher mass ions have higher average energies but not by as much as the ratio of their respective masses.

Syntheses and structural characterization of iron(II) and copper(II) coordination compounds with the neutral flexible bidentate N-donor ligands

NASA Astrophysics Data System (ADS)

Beheshti, Azizolla; Lalegani, Arash; Bruno, Giuseppe; Rudbari, Hadi Amiri

2014-08-01

Two new coordination compounds [Fe(bib)2(N3)2]n(1) and [Cu2(bpp)2(N3)4] (2) with azide and flexible ligands 1,4-bis(imidazolyl)butane (bib) and 1,3-bis(3,5-dimethylpyrazolyl)propane (bpp) were prepared and structurally characterized. In the 2D network structure of 1, the iron(II) ion lies on an inversion center and exhibits an FeN6 octahedral arrangement while in the dinuclear structure of 2, the copper(II) ion adopts an FeN5 distorted square pyramid geometry. In the complex 1, each μ2-bib acts as bridging ligand connecting two adjacent iron(II) ions while in the complex 2, the bpp ligand is coordinated to copper(II) ion in a cyclic-bidentate fashion forming an eight-membered metallocyclic ring. Coordination compounds 1 and 2 have been characterized by infrared spectroscopy, elemental analyses and single-crystal X-ray diffraction. Thermal analysis of polymer 1 was also studied.

SPECTROSOCPIC STUDIES OF IONIZATION IN A HOLLOW-CATHODE DISCHARGE

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

Mitchell, K.B.

1961-08-01

The influence of carrier gas, carrier gas pressure, cathode geometry, and discharge current on the ionization of metal atoms in a hollow-cathode discharge was studied in some detail. Most of these studies were raade with an iron hollowcathode discharge. A measure of ionization was obtained from the intensity ratio of a line of the second to a line of the first spectrum. In general, this ratio was found to increase with carrier gas pressure and discharge current. This ratio also increased with increasing cathode bcre diameter but decreased with increasing bcre length. This ratio for iron was greatly affected bymore » the use of different inert carrier gases. Of the five common inert gases used, xenon produced the largest value for this ratio and argon produced the smallest. The results of these studies indicated this may be a new method for distinguishing between lines emitted by the neutral atom and lines of the singly ionized atom. (auth)« less

Local resonances in STM manipulation of chlorobenzene on Si(111)-7×7: performance of different cluster models and density functionals

NASA Astrophysics Data System (ADS)

Utecht, Manuel; Klamroth, Tillmann

2018-07-01

Hot localised charge carriers on the Si(111)-7×7 surface are modelled by small charged clusters. Such resonances induce non-local desorption, i.e. more than 10 nm away from the injection site, of chlorobenzene in scanning tunnelling microscope experiments. We used such a cluster model to characterise resonance localisation and vibrational activation for positive and negative resonances recently. In this work, we investigate to which extent the model depends on details of the used cluster or quantum chemistry methods and try to identify the smallest possible cluster suitable for a description of the neutral surface and the ion resonances. Furthermore, a detailed analysis for different chemisorption orientations is performed. While some properties, as estimates of the resonance energy or absolute values for atomic changes, show such a dependency, the main findings are very robust with respect to changes in the model and/or the chemisorption geometry.

Shape of the terrestrial plasma sheet in the near-Earth magnetospheric tail as imaged by the Interstellar Boundary Explorer

DOE PAGES

Dayeh, M. A.; Fuselier, S. A.; Funsten, H. O.; ...

2015-04-11

We present remote, continuous observations from the Interstellar Boundary Explorer of the terrestrial plasma sheet location back to -16 Earth radii (R E) in the magnetospheric tail using energetic neutral atom emissions. The time period studied includes two orbits near the winter and summer solstices, thus associated with large negative and positive dipole tilt, respectively. Continuous side-view images reveal a complex shape that is dominated mainly by large-scale warping due to the diurnal motion of the dipole axis. Superposed on the global warped geometry are short-time fluctuations in plasma sheet location that appear to be consistent with plasma sheet flappingmore » and possibly twisting due to changes in the interplanetary conditions. We conclude that the plasma sheet warping due to the diurnal motion dominates the average shape of the plasma sheet. Over short times, the position of the plasma sheet can be dominated by twisting and flapping.« less

Accurate landmarking of three-dimensional facial data in the presence of facial expressions and occlusions using a three-dimensional statistical facial feature model.

PubMed

Zhao, Xi; Dellandréa, Emmanuel; Chen, Liming; Kakadiaris, Ioannis A

2011-10-01

Three-dimensional face landmarking aims at automatically localizing facial landmarks and has a wide range of applications (e.g., face recognition, face tracking, and facial expression analysis). Existing methods assume neutral facial expressions and unoccluded faces. In this paper, we propose a general learning-based framework for reliable landmark localization on 3-D facial data under challenging conditions (i.e., facial expressions and occlusions). Our approach relies on a statistical model, called 3-D statistical facial feature model, which learns both the global variations in configurational relationships between landmarks and the local variations of texture and geometry around each landmark. Based on this model, we further propose an occlusion classifier and a fitting algorithm. Results from experiments on three publicly available 3-D face databases (FRGC, BU-3-DFE, and Bosphorus) demonstrate the effectiveness of our approach, in terms of landmarking accuracy and robustness, in the presence of expressions and occlusions.

Vibrationally resolved photoelectron spectra of lower diamondoids: A time-dependent approach

NASA Astrophysics Data System (ADS)

Xiong, Tao; Włodarczyk, Radosław; Gallandi, Lukas; Körzdörfer, Thomas; Saalfrank, Peter

2018-01-01

Vibrationally resolved lowest-energy bands of the photoelectron spectra (PES) of adamantane, diamantane, and urotropine were simulated by a time-dependent correlation function approach within the harmonic approximation. Geometries and normal modes for neutral and cationic molecules were obtained from B3LYP hybrid density functional theory (DFT). It is shown that the simulated spectra reproduce the experimentally observed vibrational finestructure (or its absence) quite well. Origins of the finestructure are discussed and related to recurrences of autocorrelation functions and dominant vibrations. Remaining quantitative and qualitative errors of the DFT-derived PES spectra refer to (i) an overall redshift by ˜0.5 eV and (ii) the absence of satellites in the high-energy region of the spectra. The former error is shown to be due to the neglect of many-body corrections to ordinary Kohn-Sham methods, while the latter has been argued to be due to electron-nuclear couplings beyond the Born-Oppenheimer approximation [Gali et al., Nat. Commun. 7, 11327 (2016)].

Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactions.

PubMed

Piekarski, Dariusz Grzegorz; Díaz-Tendero, Sergio

2017-02-15

We present a theoretical study of neutral clusters of β-alanine molecules in the gas phase, (β-ala) n n ≤ 5. Classical molecular dynamics simulations carried out with different internal excitation energies provide information on the clusters formation and their thermal decomposition limits. We also present an assessment study performed with different families of density functionals using the dimer, (β-ala) 2 , as a benchmark system. The M06-2X functional provides the best agreement in geometries and relative energies in comparison with the reference values computed with the MP2 and CCSD(T) methods. The structure, stability, dissociation energies and vertical ionization potentials of the studied clusters have been investigated using this functional in combination with the 6-311++G(d,p) basis set. An exhaustive analysis of intermolecular interactions is also presented. These results provide new insights into the stability, interaction nature and formation mechanisms of clusters of amino acids in the gas phase.

Effect of anode-cathode geometry on performance of the HIP-1 hot ion plasma. [magnetic mirrors

NASA Technical Reports Server (NTRS)

Lauver, M. R.

1978-01-01

Hot-ion hydrogen plasma experiments were conducted in the NASA Lewis HIP-1 magnetic mirror facility to determine how the ion temperature was influenced by the axial position of the cathode tips relative to the anodes. A steady-state EXB plasma was formed by applying a strong radially inward dc electric field near the throats of the magnetic mirrors. The dc electric field was created between hollow cathode rods inside hollow anode cylinders, both concentric with the magnetic axis. The highest ion temperatures, 900 eV, were attained when the tip of each cathode was in the same plane as the end of its anode. These temperatures were reached with 22 kV applied to the electrodes in a field of 1.1 tesla. Scaling relations were empirically determined for ion temperature and the product of ion density and neutral particle density as a function of cathode voltage, discharge current, and electrode positions. Plasma discharge current vs voltage (I-V) characteristics were determined.

Models & Searches of CPT Violation: a personal, very partial, list

NASA Astrophysics Data System (ADS)

Mavromatos, Nick E.

2018-01-01

In this talk, first I motivate theoretically, and then I review the phenomenology of, some models entailing CPT Violation (CPTV). The latter is argued to be responsible for the observed matter-antimatter asymmetry in the Cosmos, and may owe its origin to either Lorentz-violating background geometries, whose effects are strong in early epochs of the Universe but very weak today, being temperature dependent in general, or to an ill-defined CPT generator in some quantum gravity models entailing decoherence of quantum matter as a result of quantum degrees of freedom in the gravity sector that are inaccessible to the low-energy observers. In particular, for the latter category of CPTV, I argue that entangled states of neutral mesons (Kaons or B-systems), of central relevance to KLOE-2 experiment, can provide smoking-gun sensitive tests or even falsify some of these models. If CPT is ill-defined one may also encounter violations of the spin-statistics theorem, with possible consequences for the Pauli Exclusion Principle, which I only briefly touch upon.

Analytical application of femtosecond laser-induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

Melikechi, Noureddine; Markushin, Yuri

2015-05-01

We report on significant advantages provided by femtosecond laser-induced breakdown spectroscopy (LIBS) for analytical applications in fields as diverse as protein characterization and material science. We compare the results of a femto- and nanosecond-laser-induced breakdown spectroscopy analysis of dual-elemental pellets in terms of the shot-to-shot variations of the neutral/ionic emission line intensities. This study is complemented by a numerical model based on two-dimensional random close packing of disks in an enclosed geometry. In addition, we show that LIBS can be used to obtain quantitative identification of the hydrogen composition of bio-macromolecules in a heavy water solution. Finally, we show that simultaneous multi-elemental particle assay analysis combined with LIBS can significantly improve macromolecule detectability up to near single molecule per particle efficiency. Research was supported by grants from the National Science Foundation Centers of Research Excellence in Science and Technology (0630388), National Aeronautics and Space Administration (NX09AU90A). Our gratitude to Dr. D. Connolly, Fox Chase Cancer Center.

Reconstructing 3D Face Model with Associated Expression Deformation from a Single Face Image via Constructing a Low-Dimensional Expression Deformation Manifold.

PubMed

Wang, Shu-Fan; Lai, Shang-Hong

2011-10-01

Facial expression modeling is central to facial expression recognition and expression synthesis for facial animation. In this work, we propose a manifold-based 3D face reconstruction approach to estimating the 3D face model and the associated expression deformation from a single face image. With the proposed robust weighted feature map (RWF), we can obtain the dense correspondences between 3D face models and build a nonlinear 3D expression manifold from a large set of 3D facial expression models. Then a Gaussian mixture model in this manifold is learned to represent the distribution of expression deformation. By combining the merits of morphable neutral face model and the low-dimensional expression manifold, a novel algorithm is developed to reconstruct the 3D face geometry as well as the facial deformation from a single face image in an energy minimization framework. Experimental results on simulated and real images are shown to validate the effectiveness and accuracy of the proposed algorithm.

Role of electronic correlations in photoionization of NO2 in the vicinity of the 2A1/2B2 conical intersection.

PubMed

Brambila, Danilo S; Harvey, Alex G; Houfek, Karel; Mašín, Zdeněk; Smirnova, Olga

2017-08-02

We present the first ab initio multi-channel photoionization calculations for NO 2 in the vicinity of the 2 A 1 / 2 B 2 conical intersection, for a range of nuclear geometries, using our newly developed set of tools based on the ab initio multichannel R-matrix method. Electronic correlation is included in both the neutral and the scattering states of the molecule via configuration interaction. Configuration mixing is especially important around conical intersections and avoided crossings, both pertinent for NO 2 , and manifests itself via significant variations in photoelectron angular distributions. The method allows for a balanced and accurate description of the photoionization/photorecombination for a number of different ionic channels in a wide range of photoelectron energies up to 100 eV. Proper account of electron correlations is crucial for interpreting time-resolved signals in photoelectron spectroscopy and high harmonic generation (HHG) from polyatomic molecules.

Axisymmetric plasma equilibria in a Kerr metric

NASA Astrophysics Data System (ADS)

Elsässer, Klaus

2001-10-01

Plasma equilibria near a rotating black hole are considered within the multifluid description. An isothermal two-component plasma with electrons and positrons or ions is determined by four structure functions and the boundary conditions. These structure functions are the Bernoulli function and the toroidal canonical momentum per mass for each species. The quasi-neutrality assumption (no charge density, no toroidal current) allows to solve Maxwell's equations analytically for any axisymmetric stationary metric, and to reduce the fluid equations to one single scalar equation for the stream function \\chi of the positrons or ions, respectively. The basic smallness parameter is the ratio of the skin depth of electrons to the scale length of the metric and fluid quantities, and, in the case of an electron-ion plasma, the mass ratio m_e/m_i. The \\chi-equation can be solved by standard methods, and simple solutions for a Kerr geometry are available; they show characteristic flow patterns, depending on the structure functions and the boundary conditions.

Ion optical design of a collinear laser-negative ion beam apparatus.

PubMed

Diehl, C; Wendt, K; Lindahl, A O; Andersson, P; Hanstorp, D

2011-05-01

An apparatus for photodetachment studies on atomic and molecular negative ions of medium up to heavy mass (M ≃ 500) has been designed and constructed. Laser and ion beams are merged in the apparatus in a collinear geometry and atoms, neutral molecules and negative ions are detected in the forward direction. The ion optical design and the components used to optimize the mass resolution and the transmission through the extended field-free interaction region are described. A 90° sector field magnet with 50 cm bending radius in combination with two slits is used for mass dispersion providing a resolution of M∕ΔM≅800 for molecular ions and M∕ΔM≅400 for atomic ions. The difference in mass resolution for atomic and molecular ions is attributed to different energy distributions of the sputtered ions. With 1 mm slits, transmission from the source through the interaction region to the final ion detector was determined to be about 0.14%.

Stability analysis of a reinforced carbon carbon shell

NASA Technical Reports Server (NTRS)

Agan, W. E.; Jordan, B. M.

1977-01-01

This paper presents the development of a stability analysis for the nose cap of the NASA Space Shuttle Orbiter. Stability is evaluated by the differential stiffness analysis of the NASTRAN finite-element computer code, addressing those nonstandard characteristics in the nose cap such as nonuniform curvature, asymmetrical and nonuniform loads, support fixity, and various combinations of membrane and bending stresses. A full-sized nose cap, thinner than production, was statically tested and stability analyzed. The failing load level correlated to within 30%. The region and mode of buckling that occurred during test was accurately predicted by analysis. The criterion for predicting instability is based on the behavior of the nonlinear deflections. The deflections are nonlinear elastic in that the stresses are well within the elastic range of the material, but the geometry-load relationship produces nonlinear deflections. The load-deflection relationship is well defined by differential stiffness analysis up to the zero-slope portion of the curve, the point of neutral stability or where the shell 'snaps through' just prior to general instability.

Champagne flutes and brandy snifters: modelling protostellar outflow-cloud chemical interfaces

NASA Astrophysics Data System (ADS)

Rollins, R. P.; Rawlings, J. M. C.; Williams, D. A.; Redman, M. P.

2014-10-01

A rich variety of molecular species has now been observed towards hot cores in star-forming regions and in the interstellar medium. An increasing body of evidence from millimetre interferometers suggests that many of these form at the interfaces between protostellar outflows and their natal molecular clouds. However, current models have remained unable to explain the origin of the observational bias towards wide-angled `brandy snifter' shaped outflows over narrower `champagne flute' shapes in carbon monoxide imaging. Furthermore, these wide-angled systems exhibit unusually high abundances of the molecular ion HCO+. We present results from a chemodynamic model of such regions where a rich chemistry arises naturally as a result of turbulent mixing between cold, dense molecular gas and the hot, ionized outflow material. The injecta drives a rich and rapid ion-neutral chemistry in qualitative and quantitative agreement with the observations. The observational bias towards wide-angled outflows is explained naturally by the geometry-dependent ion injection rate causing rapid dissociation of CO in the younger systems.

Expansion of Non-Quasi-Neutral Limited Plasmas Driven by Two-Temperature Electron Clouds

NASA Astrophysics Data System (ADS)

Murakami, Masakatsu; Honrubia, Javier

2017-10-01

Fast heating of an isolated solid mass, under irradiation of ultra-intense ultra-short laser pulse, to averaged temperatures of order of keV is theoretically studied. Achievable maximum ion temperatures are determined as a consequence of the interplay of the electron-to-ion energy deposition and nonrelativistic plasma expansion, where fast ion emission plays an important role in the energy balance. To describe the plasma expansion, we develop a self-similar solution, in which the plasma is composed of three fluids, i.e., ions and two-temperature electrons. Under the condition of isothermal electron expansion in cylindrical geometry, such a fluid system, self-consistently incorporated with the Poisson equation, is fully solved. The charge separation and resultant accelerated ion population due to the induced electrostatic field are quantitatively presented. The analytical model is compared with two-dimensional hydrodynamic simulations to provide practical working windows for the target and laser parameters for the fast heating.

Resonant two-photon ionization and mass-analyzed threshold ionization spectroscopy of p-vinylaniline

NASA Astrophysics Data System (ADS)

Tzeng, Sheng Yuan; Dong, Changwu; Tzeng, Wen Bih

2012-10-01

We report the vibronic and cation spectra of p-vinylaniline, which are recorded by using the resonant two-photon ionization and the mass-analyzed threshold ionization spectroscopic techniques. The band origin of the S1 ← S0 electronic transition appears at 31,490 ± 2 cm-1 and the adiabatic ionization energy is determined to be 59,203 ± 5 cm-1. Due to the nature of the substituent, the amino and vinyl groups lead to lower electronic excitation and ionization energies by a few thousand wave numbers. Most of the observed active modes result from the in-plane ring deformation and substituent-sensitive vibrations of this molecule in the electronically excited S1 and cationic ground D0 states. By comparing the frequencies of the observed active vibrations, one may conclude that the molecular geometry and the vibrational coordinates of these modes of the p-vinylaniline cation in the D0 state resemble those of the neutral species in the S1 state.

Properties of Alfven Eigenmodes in the TAE range on the National Spherical Torus Experiment-Upgrade

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

None

2013-04-24

A second Neutral Beam (NB) injection line is being installed on the NSTX Upgrade device, resulting in six NB sources with di erent tangency radii that will be available for heating and current drive. This work explores the properties of instabilities in the frequency range of the Toroidal Alfv en Eigenmode (TAE) for NSTX-U scenarios with various NB injection geometries, from more perpendicular to more tangential, and with increased toroidal magnetic eld with respect to previous NSTX scenarios. Predictions are based on analysis through the ideal MHD code NOVA-K. For the scenarios considered in this work, modi cations of themore » Alfv en continuum result in a frequency upshift and a broadening of the radial mode structure. The latter e ect may have consequences for fast ion transport and loss. Preliminary stability considerations indicate that TAEs are potentially unstable, with ion Landau damping representing the dominant damping mechanism« less

Optimization of a coaxial electron cyclotron resonance plasma thruster with an analytical model

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

Cannat, F., E-mail: felix.cannat@onera.fr, E-mail: felix.cannat@gmail.com; Lafleur, T.; Laboratoire de Physique des Plasmas, CNRS, Sorbonne Universites, UPMC Univ Paris 06, Univ Paris-Sud, Ecole Polytechnique, 91128 Palaiseau

2015-05-15

A new cathodeless plasma thruster currently under development at Onera is presented and characterized experimentally and analytically. The coaxial thruster consists of a microwave antenna immersed in a magnetic field, which allows electron heating via cyclotron resonance. The magnetic field diverges at the thruster exit and forms a nozzle that accelerates the quasi-neutral plasma to generate a thrust. Different thruster configurations are tested, and in particular, the influence of the source diameter on the thruster performance is investigated. At microwave powers of about 30 W and a xenon flow rate of 0.1 mg/s (1 SCCM), a mass utilization of 60% and amore » thrust of 1 mN are estimated based on angular electrostatic probe measurements performed downstream of the thruster in the exhaust plume. Results are found to be in fair agreement with a recent analytical helicon thruster model that has been adapted for the coaxial geometry used here.« less

Anion-π interaction in metal-organic networks formed by metal halides and tetracyanopyrazine

NASA Astrophysics Data System (ADS)

Rosokha, Sergiy V.; Kumar, Amar

2017-06-01

Co-crystallization of tetracyanopyrazine, TCP, with the tetraalkylammonium salts of linear [CuBr2]-, planar [PtCl4]2- or [Pt2Br6]2-, or octahedral [PtBr6]2- complexes resulted in formation of the alternating [MlXn]m-/TCP stacks separated by the Alk4N+ cations. These hybrid stacks showed multiple short contacts between halide ligands of the [MlXn]m- complexes and carbon atoms of the TCP acceptor indicating strong anion-π bonding between these species. It confirmed that the anion-π interaction is sufficiently strong to bring together such disparate components as ionic metal complexes and neutral aromatic molecules regardless of the geometry of the coordination compound. Structural features of the solid-state stacks and [MlXn]m-·TCP dyads resulted from the quantum-mechanical computations suggests that the molecular-orbital (weakly-covalent) component play an important role in association of the [MlXn]m- complexes with the TCP acceptor.

Trapping, focusing, and sorting of microparticles through bubble streaming

NASA Astrophysics Data System (ADS)

Wang, Cheng; Jalikop, Shreyas; Hilgenfeldt, Sascha

2010-11-01

Ultrasound-driven oscillating microbubbles can set up vigorous steady streaming flows around the bubbles. In contrast to previous work, we make use of the interaction between the bubble streaming and the streaming induced around mobile particles close to the bubble. Our experiment superimposes a unidirectional Poiseuille flow containing a well-mixed suspension of neutrally buoyant particles with the bubble streaming. The particle-size dependence of the particle-bubble interaction selects which particles are transported and which particles are trapped near the bubbles. The sizes selected for can be far smaller than any scale imposed by the device geometry, and the selection mechanism is purely passive. Changing the amplitude and frequency of ultrasound driving, we can further control focusing and sorting of the trapped particles, leading to the emergence of sharply defined monodisperse particle streams within a much wider channel. Optimizing parameters for focusing and sorting are presented. The technique is applicable in important fields like cell sorting and drug delivery.

Jovian aurora from Juno perijove passes: comparison of ultraviolet and infrared images

NASA Astrophysics Data System (ADS)

Gérard, J.-C.; Bonfond, B.; Adriani, A.; Gladstone, G. R.; Mura, A.; Grodent, D.; Versteeg, M. H.; Greathouse, T. K.; Hue, V.; Altieri, F.; Dinelli, B. M.; Moriconi, M. L.; Migliorini, A.; Radioti, A.; Bolton, S. J.; Connerney, J. E. P.; Levin, S. M.; Fabiano, F.

2017-09-01

The electromagnetic radiation emitted by the Jovian aurora extends from the X-Rays presumably caused by heavy ion precipitation and electron bremsstrahlung to thermal infrared radiation resulting from enhanced heating by high-energy charged particles. Many observations have been made since the 1990s with the Hubble Space Telescope, which was able to image the H2 Lyman and Werner bands that are directly excited by collisions of auroral electrons with H2. Ground-based telescopes obtained spectra and images of the thermal H3+ emission produced by charge transfer between H2+ and H+ ions and neutral H2 molecules in the lower thermosphere. However, so far the geometry of the observations limited the coverage from Earth orbit and only one case of simultaneous UV and infrared emissions has been described in the literature. The Juno mission provides the unique advantage to observe both Jovian hemispheres simultaneously in the two wavelength regions simultaneously and offers a more global coverage with unprecedented spatial resolution. This was the case.

Bounds imposed on the sheath velocity of a dense plasma focus by conservation laws and ionization stability condition

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

Auluck, S. K. H., E-mail: skhauluck@gmail.com, E-mail: skauluck@barc.gov.in

2014-09-15

Experimental data compiled over five decades of dense plasma focus research are consistent with the snowplow model of sheath propagation, based on the hypothetical balance between magnetic pressure driving the plasma into neutral gas ahead and “wind pressure” resisting its motion. The resulting sheath velocity, or the numerically proportional “drive parameter,” is known to be approximately constant for devices optimized for neutron production over 8 decades of capacitor bank energy. This paper shows that the validity of the snowplow hypothesis, with some correction, as well as the non-dependence of sheath velocity on device parameters, have their roots in local conservationmore » laws for mass, momentum, and energy coupled with the ionization stability condition. Both upper and lower bounds on sheath velocity are shown to be related to material constants of the working gas and independent of the device geometry and capacitor bank impedance.« less

Structural aspects of fish skin collagen which forms ordered arrays via liquid crystalline states.

PubMed

Giraud-Guille, M M; Besseau, L; Chopin, C; Durand, P; Herbage, D

2000-05-01

The ability of acid-soluble type I collagen extracts from Soleidae flat fish to form ordered arrays in condensed phases has been compared with data for calf skin collagen. Liquid crystalline assemblies in vitro are optimized by preliminary treatment of the molecular population with ultrasounds. This treatment requires the stability of the fish collagen triple helicity to be controlled by X-ray diffraction and differential scanning calorimetry and the effect of sonication to be evaluated by viscosity measurements and gel electrophoresis. The collagen solution in concentrations of at least 40 mg ml(-1) showed in polarized light microscopy birefringent patterns typical of precholesteric phases indicating long-range order within the fluid collagen phase. Ultrastructural data, obtained after stabilization of the liquid crystalline collagen into a gelated matrix, showed that neutralized acid-soluble fish collagen forms cross-striated fibrils, typical of type I collagen, following sine wave-like undulations in precholesteric domains. These ordered geometries, approximating in vivo situations, give interesting mechanical properties to the material.

Electron cooling and finite potential drop in a magnetized plasma expansion

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

Martinez-Sanchez, M.; Navarro-Cavallé, J.; Ahedo, E.

2015-05-15

The steady, collisionless, slender flow of a magnetized plasma into a surrounding vacuum is considered. The ion component is modeled as mono-energetic, while electrons are assumed Maxwellian upstream. The magnetic field has a convergent-divergent geometry, and attention is restricted to its paraxial region, so that 2D and drift effects are ignored. By using the conservation of energy and magnetic moment of particles and the quasi-neutrality condition, the ambipolar electric field and the distribution functions of both species are calculated self-consistently, paying attention to the existence of effective potential barriers associated to magnetic mirroring. The solution is used to find themore » total potential drop for a set of upstream conditions, plus the axial evolution of various moments of interest (density, temperatures, and heat fluxes). The results illuminate the behavior of magnetic nozzles, plasma jets, and other configurations of interest, showing, in particular, in the divergent plasma the collisionless cooling of electrons, and the generation of collisionless electron heat fluxes.« less

Theoretical studies of alkyl radicals in the NaY and HY zeolites.

PubMed

Ghandi, Khashayar; Zahariev, Federico E; Wang, Yan Alexander

2005-08-18

Interplay of quantum mechanical calculations and experimental data on hyperfine coupling constants of ethyl radical in zeolites at several temperatures was engaged to study the geometries and binding energies and to predict the temperature dependence of hyperfine splitting of a series of alkyl radicals in zeolites for the first time. The main focus is on the hyperfine interaction of alkyl radicals in the NaY and HY zeolites. The hyperfine splitting for neutral free radicals and free radical cations is predicted for different zeolite environments. This information can be used to establish the nature of the muoniated alkyl radicals in the NaY and HY zeolites via muSR experiments. The muon hyperfine coupling constants of the ethane radical cation in these zeolites are very large with relatively little dependence on temperature. It was found that the intramolecular dynamics of alkyl free radicals are only weakly affected by their strong binding to zeolites. In contrast, the substrate binding has a significant effect on their intermolecular dynamics.

FAST TRACK COMMUNICATION: Plasma agents in bio-decontamination by dc discharges in atmospheric air

NASA Astrophysics Data System (ADS)

Machala, Zdenko; Chládeková, Lenka; Pelach, Michal

2010-06-01

Bio-decontamination of water and surfaces contaminated by bacteria (Salmonella typhimurium) was investigated in two types of positive dc discharges in atmospheric pressure air, in needle-to-plane geometry: the streamer corona and its transition to a novel regime called transient spark with short high current pulses of limited energy. Both generate a cold non-equilibrium plasma. Electro-spraying of treated water through a needle electrode was applied for the first time and resulted in fast bio-decontamination. Experiments providing separation of various biocidal plasma agents, along with the emission spectra and coupled with oxidation stress measurements in the cell membranes helped to better understand the mechanisms of microbial inactivation. The indirect exposure of contaminated surfaces to neutral active species was almost as efficient as the direct exposure to the plasma, whereas applying only UV radiation from the plasma had no biocidal effects. Radicals and reactive oxygen species were identified as dominant biocidal agents.

Verification of ARES transport code system with TAKEDA benchmarks

NASA Astrophysics Data System (ADS)

Zhang, Liang; Zhang, Bin; Zhang, Penghe; Chen, Mengteng; Zhao, Jingchang; Zhang, Shun; Chen, Yixue

2015-10-01

Neutron transport modeling and simulation are central to many areas of nuclear technology, including reactor core analysis, radiation shielding and radiation detection. In this paper the series of TAKEDA benchmarks are modeled to verify the critical calculation capability of ARES, a discrete ordinates neutral particle transport code system. SALOME platform is coupled with ARES to provide geometry modeling and mesh generation function. The Koch-Baker-Alcouffe parallel sweep algorithm is applied to accelerate the traditional transport calculation process. The results show that the eigenvalues calculated by ARES are in excellent agreement with the reference values presented in NEACRP-L-330, with a difference less than 30 pcm except for the first case of model 3. Additionally, ARES provides accurate fluxes distribution compared to reference values, with a deviation less than 2% for region-averaged fluxes in all cases. All of these confirms the feasibility of ARES-SALOME coupling and demonstrate that ARES has a good performance in critical calculation.

Ergonomics and comfort in lawn mower handle positioning: An evaluation of handle geometry.

PubMed

Lowndes, Bethany R; Heald, Elizabeth A; Hallbeck, M Susan

2015-11-01

Hand operation accompanied with any combination of large forces, awkward positions and repetition may lead to upper limb injury or illness and may be exacerbated by vibration. Commercial lawn mowers expose operators to these factors during actuation of hand controls and therefore may be a health concern. A nontraditional lawn mower control system may decrease upper limb illnesses and injuries through more neutral hand and body positioning. This study compared maximum grip strength in twelve different orientations (3 grip spans and 4 positions) and evaluated self-described comfortable handle positions. The results displayed force differences between nontraditional (X) and both vertical (V) and pistol (P) positions (p < 0.0001) and among the different grip spans (p < 0.0001). Based on these results, recommended designs should incorporate a tilt between 45 and 70°, handle rotations between 48 and 78°, and reduced force requirements or decreased grip spans to improve user health and comfort. Copyright © 2015 Elsevier Ltd and The Ergonomics Society. All rights reserved.

Modeling of neutrals in the Linac4 H- ion source plasma: Hydrogen atom production density profile and Hα intensity by collisional radiative model

NASA Astrophysics Data System (ADS)

Yamamoto, T.; Shibata, T.; Ohta, M.; Yasumoto, M.; Nishida, K.; Hatayama, A.; Mattei, S.; Lettry, J.; Sawada, K.; Fantz, U.

2014-02-01

To control the H0 atom production profile in the H- ion sources is one of the important issues for the efficient and uniform surface H- production. The purpose of this study is to construct a collisional radiative (CR) model to calculate the effective production rate of H0 atoms from H2 molecules in the model geometry of the radio-frequency (RF) H- ion source for Linac4 accelerator. In order to validate the CR model by comparison with the experimental results from the optical emission spectroscopy, it is also necessary for the model to calculate Balmer photon emission rate in the source. As a basic test of the model, the time evolutions of H0 production and the Balmer Hα photon emission rate are calculated for given electron energy distribution functions in the Linac4 RF H- ion source. Reasonable test results are obtained and basis for the detailed comparisons with experimental results have been established.

Leaf-architectured 3D Hierarchical Artificial Photosynthetic System of Perovskite Titanates Towards CO2 Photoreduction Into Hydrocarbon Fuels

PubMed Central

Zhou, Han; Guo, Jianjun; Li, Peng; Fan, Tongxiang; Zhang, Di; Ye, Jinhua

2013-01-01

The development of an “artificial photosynthetic system” (APS) having both the analogous important structural elements and reaction features of photosynthesis to achieve solar-driven water splitting and CO2 reduction is highly challenging. Here, we demonstrate a design strategy for a promising 3D APS architecture as an efficient mass flow/light harvesting network relying on the morphological replacement of a concept prototype-leaf's 3D architecture into perovskite titanates for CO2 photoreduction into hydrocarbon fuels (CO and CH4). The process uses artificial sunlight as the energy source, water as an electron donor and CO2 as the carbon source, mimicking what real leaves do. To our knowledge this is the first example utilizing biological systems as “architecture-directing agents” for APS towards CO2 photoreduction, which hints at a more general principle for APS architectures with a great variety of optimized biological geometries. This research would have great significance for the potential realization of global carbon neutral cycle. PMID:23588925

An exact solution to the Einstein-Maxwell equations representing a nonspherical, highly charged object

NASA Astrophysics Data System (ADS)

Menon, Govind K.

The Reissner-Nordstrom solution possesses a naked singularity when e2 > m2, where m is the mass and e is the net charge of the system. Also, the singularity at r = 0 is repulsive (i.e., no timelike geodesics (neutral particles) can reach the singularity). These unusual properties of the Reissner-Nordstrom geometry are considered as an accident resulting from the highly symmetric nature of the space-time. Here we wish to generalize the condition of spherical symmetry to axial symmetry and to probe into the issues of naked singularity and gravitational repulsion. To do this, we must construct a nonspherical solution to the Einstein-Maxwell set of equations in the event that e2 > m2. The Erez-Rosen extension of the vacuum Schwarzschild solution to the non-spherical case gave one of the first physically significant solutions of the Einstein field equations. Nonvacuum extensions of the Erez-Rosen solution representing a non-spherical mass containing a very high net charge (i.e., when e2 > m2) will be discussed. The special case of spherical symmetry, as would be expected, results in the Reissner-Nordstrom solution. The search for the physical singularities involves the calculation of a nontrivial scalar constructed from the Riemann curvature tensor. As it turns out, the resulting geometry does indeed possess a naked singularity. In addition, the space-time also entertains gravitational repulsion. However, unlike the Reissner-Nordstrom solution, it has been found that all timelike geodesics are not necessarily repelled from the origin.

New Spectral Model for Constraining Torus Covering Factors from Broadband X-Ray Spectra of Active Galactic Nuclei

NASA Astrophysics Data System (ADS)

Baloković, M.; Brightman, M.; Harrison, F. A.; Comastri, A.; Ricci, C.; Buchner, J.; Gandhi, P.; Farrah, D.; Stern, D.

2018-02-01

The basic unified model of active galactic nuclei (AGNs) invokes an anisotropic obscuring structure, usually referred to as a torus, to explain AGN obscuration as an angle-dependent effect. We present a new grid of X-ray spectral templates based on radiative transfer calculations in neutral gas in an approximately toroidal geometry, appropriate for CCD-resolution X-ray spectra (FWHM ≥ 130 eV). Fitting the templates to broadband X-ray spectra of AGNs provides constraints on two important geometrical parameters of the gas distribution around the supermassive black hole: the average column density and the covering factor. Compared to the currently available spectral templates, our model is more flexible, and capable of providing constraints on the main torus parameters in a wider range of AGNs. We demonstrate the application of this model using hard X-ray spectra from NuSTAR (3–79 keV) for four AGNs covering a variety of classifications: 3C 390.3, NGC 2110, IC 5063, and NGC 7582. This small set of examples was chosen to illustrate the range of possible torus configurations, from disk-like to sphere-like geometries with column densities below, as well as above, the Compton-thick threshold. This diversity of torus properties challenges the simple assumption of a standard geometrically and optically thick toroidal structure commonly invoked in the basic form of the unified model of AGNs. Finding broad consistency between our constraints and those from infrared modeling, we discuss how the approach from the X-ray band complements similar measurements of AGN structures at other wavelengths.

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

Mazurkiewicz, Kamil; Haranczyk, Maciej; Gutowski, Maciej S.

The electron affinity and the propensity to electron-induced proton transfer (PT) of hydrogen-bonded complexes between the Watson–Crick adenine–thymine pair (AT) and simple organic acid (HX), attached to adenine in the Hoogsteen-type configuration, were studied at the B3LYP/6-31+G** level. Although the carboxyl group is deprotonated at physiological pH, its neutral form, COOH, resembles the peptide bond or the amide fragment in the side chain of asparagine (Asn) or glutamine (Gln). Thus, these complexes mimic the interaction between the DNA environment (e.g., proteins) and nucleobase pairs incorporated in the biopolymer. Electron attachment is thermodynamically feasible and adiabatic electron affinities range from 0.41more » to 1.28 eV, while the vertical detachment energies of the resulting anions span the range of 0.39 –2.88 eV. Low-energy activation barriers separate the anionic minima: aHX(AT) from the more stable single-PT anionic geometry, aHX(AT)-SPT, and aHX(AT)-SPT from the double-PT anionic geometry, aHX(AT)-DPT. Interaction between the adenine of the Watson–Crick AT base pair with an acidic proton donor probably counterbalances the larger EA of isolated thymine, as SOMO is almost evenly delocalized over both types of nucleic bases in the aHX(AT) anions. Moreover, as a result of PT the excess electron localizes entirely on adenine. Thus, in DNA interacting with its physiological environment, damage induced by low-energy electrons could begin, contrary to the current view, with the formation of purine anions, which are not formed in isolated DNA because of the greater stability of anionic pyrimidines.« less

New Constraints on the Geometry and Kinematics of Matter Surrounding the Accretion Flow in X-Ray Binaries from Chandra High-energy Transmission Grating X-Ray Spectroscopy

NASA Astrophysics Data System (ADS)

Tzanavaris, P.; Yaqoob, T.

2018-03-01

The narrow, neutral Fe Kα fluorescence emission line in X-ray binaries (XRBs) is a powerful probe of the geometry, kinematics, and Fe abundance of matter around the accretion flow. In a recent study it has been claimed, using Chandra High-Energy Transmission Grating (HETG) spectra for a sample of XRBs, that the circumnuclear material is consistent with a solar-abundance, uniform, spherical distribution. It was also claimed that the Fe Kα line was unresolved in all cases by the HETG. However, these conclusions were based on ad hoc models that did not attempt to relate the global column density to the Fe Kα line emission. We revisit the sample and test a self-consistent model of a uniform, spherical X-ray reprocessor against HETG spectra from 56 observations of 14 Galactic XRBs. We find that the model is ruled out in 13/14 sources because a variable Fe abundance is required. In two sources a spherical distribution is viable, but with nonsolar Fe abundance. We also applied a solar-abundance Compton-thick reflection model, which can account for the spectra that are inconsistent with a spherical model, but spectra with a broader bandpass are required to better constrain model parameters. We also robustly measured the velocity width of the Fe Kα line and found FWHM values of up to ∼5000 km s‑1. Only in some spectra was the Fe Kα line unresolved by the HETG.

Impacts of Freshets on Hyporheic Exchange Flow under Neutral Conditions

NASA Astrophysics Data System (ADS)

Singh, T.; Wu, L.; Worman, A. L. E.; Hannah, D. M.; Krause, S.; Gomez-Velez, J. D.

2016-12-01

Hyporheic zones (HZs) are characterized by the exchange of water, solutes, momentum and energy between streams and aquifers. Hyporheic exchange flow (HEF) is driven by pressure gradients along the sediment-water interface, which in turn are caused by interactions between channel flow and bed topography. With this in mind, changes in channel flow can have significant effects in the hydrodynamic and transport characteristics of HZs. While previous research has improved our understanding of the drivers and controls of HEF, little attention has been paid to the potential impacts of transient dynamic hydrologic forcing, such as freshets. In this study, we use a two-dimensional, homogeneous flow and transport model with a time-varying pressure distribution at the sediment-water interface to explore the dynamic development of HZ characteristics in response to discharge fluctuations (i.e., freshets). With this model, we explore a wide range of plausible scenarios for discharge and bed geometry. Our modelling results show that a single freshet alters the spatial extent and penetration of the HZ, though quantitatively different, when investigated using hydrological (streamlines/flow field) and geochemical (>90% of surface water in streambed) approaches of HZ. We summarize the results of a detailed sensitivity analysis where the effects of hydraulic geometry (slope, amplitude of the streambed), flood characteristics (duration, skewness and magnitude of the flood wave) and biogeochemical timescales (time-scale for oxygen consumption) on the HZ's extent, mean age, and oxic/anoxic zonation are explored. Taking into consideration these multiple morphological characteristics along with variable hydrological controls has clear potential to facilitate process understanding and upscaling.

Photoionisation study of Xe.CF{sub 4} and Kr.CF{sub 4} van-der-Waals molecules

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

Alekseev, V. A., E-mail: alekseev@va3474.spb.edu; Kevorkyants, R.; Garcia, G. A.

2016-05-14

We report on photoionization studies of Xe.CF{sub 4} and Kr.CF{sub 4} van-der-Waals complexes produced in a supersonic expansion and detected using synchrotron radiation and photoelectron-photoion coincidence techniques. The ionization potential of CF{sub 4} is larger than those of the Xe and Kr atoms and the ground state of the Rg.CF{sub 4}{sup +} ion correlates with Rg{sup +} ({sup 2}P{sub 3/2}) + CF{sub 4}. The onset of the Rg.CF{sub 4}{sup +} signals was found to be only ∼0.2 eV below the Rg ionization potential. In agreement with experiment, complementary ab initio calculations show that vertical transitions originating from the potential minimummore » of the ground state of Rg.CF{sub 4} terminate at a part of the potential energy surfaces of Rg.CF{sub 4}{sup +}, which are approximately 0.05 eV below the Rg{sup +} ({sup 2}P{sub 3/2}) + CF{sub 4} dissociation limit. In contrast to the neutral complexes, which are most stable in the face geometry, for the Rg.CF{sub 4}{sup +} ions, the calculations show that the minimum of the potential energy surface is in the vertex geometry. Experiments which have been performed only with Xe.CF{sub 4} revealed no Xe.CF{sub 4}{sup +} signal above the first ionization threshold of Xe, suggesting that the Rg.CF{sub 4}{sup +} ions are not stable above the first dissociation limit.« less

Synthesis, structure and catalytic activities of nickel(II) complexes bearing N4 tetradentate Schiff base ligand

NASA Astrophysics Data System (ADS)

Sarkar, Saikat; Nag, Sanat Kumar; Chattopadhyay, Asoke Prasun; Dey, Kamalendu; Islam, Sk. Manirul; Sarkar, Avijit; Sarkar, Sougata

2018-05-01

Two new nickel(II) complexes [Ni(L)Cl2] (1) and [Ni(L)(NCS)2] (2) of a neutral tetradentate mono-condensed Schiff base ligand, 3-(2-(2-aminoethylamino)ethylimino)butan-2-one oxime (L) have been synthesized and characterized using different physicochemical techniques e.g. elemental analyses, spectroscopic (IR, Electronic, NMR) methods, conductivity and molecular measurements. The crystal structure of complex (2) has been determined by using single crystal X-ray diffraction method and it suggests a distorted octahedral geometry around nickel(II) having a NiN6 coordinating atmosphere. The non-coordinated Osbnd H group on the ligand L remain engaged in H-bonding interactions with the S end of the coordinated thiocyanate moiety. These H-bonding interactions lead to Osbnd S separations of 3.132 Å and play prominent role in crystal packing. It is observed that the mononuclear units are glued together with such Osbnd H…S interactions and finally results in an 1D supramolecular sheet-like arrangement. DFT/TDDFT based theoretical calculations were also performed on the ligand and the complexes aiming at the accomplishment of idea regarding their optimized geometry, electronic transitions and the molecular energy levels. Finally the catalytic behavior of the complexes for oxidation of styrene has also been carried out. A variety of reaction conditions like the effect of solvent, effect of temperature and time as well as the effect of ratio of substrate to oxidant were thoroughly studied to judge the catalytic efficiency of the Ni(II) coordination entity.

Vibrational analysis and Y-aromaticity in bis (N,N‧-diphenyl guanidinium) oxalate crystal: A DFT study

NASA Astrophysics Data System (ADS)

Binoy, J.; James, C.; Hubert Joe, I.; Jayakumar, V. S.

2006-02-01

The compound of therapeutic interest, Bis ( N, N'-diphenyl guanidinium) oxalate, have been crystallized and is subjected to FT IR and Raman spectral studies, along with quantum chemical computations using density functional theory. In the crystal, diphenyl guanidinium ion is found to possess anti anti conformation although syn syn conformer is energetically favored based on the single point energy calculations at B3LYP/6-31G(d) level, which shows the counter ion influence on conformation. The optimized geometry at the same level of theory indicates that guanidinium moiety of diphenyl guanidinium ion is planar, possibly induced by the sp 2 hybridized central carbon atom and the twisting of phenyl ring with respect to guanidinium moiety has been observed. The charge delocalization of the planar oxalate ion predicted by XRD is confirmed by the DFT values of bond lengths. The presence of N-H⋯O intermolecular interactions can be observed in IR spectrum by the broadness of the band in the stretching region and its vibrational spectral consequences can be found as the shifting of band positions for amino group and CO group vibrations. The geometry, vibrational spectra, covalent bond orders and atomic charges of guanidinium ion, diphenyl guanidinium ion and of their corresponding neutral species have been used to investigate the effects of charge delocalization leading to Y-aromaticity. The FT IR and Raman spectra of diphenyl guanidine indicates that phenyl ring modes 8b, 18a, 9b and 6b, active in diphenyl guanidine molecule, are found to be dormant in their ionic species.

A comparative study of the Au + H{sub 2}, Au{sup +} + H{sub 2}, and Au{sup −} + H{sub 2} systems: Potential energy surfaces and dynamics of reactive collisions

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

Dorta-Urra, Anaís; Zanchet, Alexandre; Roncero, Octavio

2015-04-21

In order to study the Au{sup −} + H{sub 2} collision, a new global potential energy surface (PES) describing the ground electronic state of AuH{sub 2}{sup −} system is developed and compared with the PESs of the neutral [Zanchet et al., J. Chem. Phys. 132, 034301 (2010)] and cationic systems [Anaís et al., J. Chem. Phys. 135, 091102 (2011)]. We found that Au{sup −} − H{sub 2} presents a H-Au-H insertion minimum attributed to the stabilization of the LUMO 3b{sub 2} orbital, which can be considered as the preamble of the chemisorption well appearing in larger gold clusters. While themore » LUMO orbital is stabilized, the HOMO 6a{sub 1} is destabilized, creating a barrier at the geometry where the energy orbitals’ curves are crossing. In the anion, this HOMO is doubly occupied, while in the neutral system is half-filled and completely empty in the cation, explaining the gradual disappearance of the well and the barrier as the number of electrons decreases. The cation presents a well in the entrance channel partially explained by electrostatic interactions. The three systems’ reactions are highly endothermic, by 1.66, 2.79, and 3.23 eV for AuH, AuH{sup +}, and AuH{sup −} products, respectively. The reaction dynamics is studied using quasi-classical trajectory method for the three systems. The one corresponding to the anionic system is new in this work. Collision energies between 1.00 and 8.00 eV, measured for the cation, are in good agreement with the simulated cross section for the AuH{sup +}. It was also found that the total fragmentation, in three atoms, competes becoming dominant at sufficiently high energy. Here, we study the competition between the two different reaction pathways for the anionic, cationic, and neutral species, explaining the differences using a simple model based on the topology of the potential energy surfaces.« less

The Lyman Alpha Reference Sample. V. The Impact of Neutral ISM Kinematics and Geometry on Lyα Escape

NASA Astrophysics Data System (ADS)

Rivera-Thorsen, Thøger E.; Hayes, Matthew; Östlin, Göran; Duval, Florent; Orlitová, Ivana; Verhamme, Anne; Mas-Hesse, J. Miguel; Schaerer, Daniel; Cannon, John M.; Otí-Floranes, Héctor; Sandberg, Andreas; Guaita, Lucia; Adamo, Angela; Atek, Hakim; Herenz, E. Christian; Kunth, Daniel; Laursen, Peter; Melinder, Jens

2015-05-01

We present high-resolution far-UV spectroscopy of the 14 galaxies of the Lyα Reference Sample; a sample of strongly star-forming galaxies at low redshifts (0.028 < z < 0.18). We compare the derived properties to global properties derived from multi-band imaging and 21 cm H i interferometry and single-dish observations, as well as archival optical SDSS spectra. Besides the Lyα line, the spectra contain a number of metal absorption features allowing us to probe the kinematics of the neutral ISM and evaluate the optical depth and and covering fraction of the neutral medium as a function of line of sight velocity. Furthermore, we show how this, in combination with the precise determination of systemic velocity and good Lyα spectra, can be used to distinguish a model in which separate clumps together fully cover the background source, from the “picket fence” model named by Heckman et al. We find that no one single effect dominates in governing Lyα radiative transfer and escape. Lyα escape in our sample coincides with a maximum velocity-binned covering fraction of ≲0.9 and bulk outflow velocities of ≳50 km s-1, although a number of galaxies show these characteristics and yet little or no Lyα escape. We find that Lyα peak velocities, where available, are not consistent with a strong backscattered component, but rather with a simpler model of an intrinsic emission line overlaid by a blueshifted absorption profile from the outflowing wind. Finally, we find a strong anticorrelation between Hα equivalent width and maximum velocity-binned covering factor, and propose a heuristic explanatory model. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555. These observations are associated with programs GO 11522, GO 11727, GO 12027, and GO 12583.

Baculite 3D Modeling: a New Method for Computing Buoyancy, Stability, and Orientation with Implications for Ectocochleate Cephalopod Hydrostatics

NASA Astrophysics Data System (ADS)

Peterman, D. J.; Barton, C. C.

2017-12-01

Ectocochleate (external) cephalopod shells are comprised of a body chamber which houses the organism's soft parts and the phragmocone which consists of a series of progressively larger chambers (camerae) divided by septa. The phragmocone is used as a passive gas float for buoyancy regulation. The soft body and the mineralized shell are denser than water and are negatively buoyant while the phragmocone is positively buoyant due to some fraction of gas in its chambers. This provides a neutrally buoyant condition when the total mass of the organism is equal to the mass of the displaced water. The static orientation of the organism occurs when the centers of buoyancy and mass are vertically aligned and stability is determined by their degree of separation. Three-dimensional modeling of a specimen of Baculites compressus (which has a straight conical shell) was performed using Autodesk Meshmixer, Netfabb ®, Blender 2.78, and MeshLab. The initial 3D mesh shapefile was created by Autodesk ReCap 360™ photogrammetry software. The specimen requirements for the models include: an external shell (ideally complete, otherwise approximated), a septum showing lower order frilling, and a suture pattern to reconstruct the higher order septal frilling (for complex septa). Volumes and centers of mass/buoyancy were calculated with MeshLab in order to determine neutrality, stability, and orientation. Our method can be used to investigate the influence of morphological features on these hydrostatic properties of ectocochleate cephalopods and also the paleoecological implications of different morphotypes. Baculites compressus, is found to assume relatively stable vertical orientations when the shell is positively or neutrally buoyant. By arbitrarily flooding all chambers, the ammonite becomes negatively buoyant, and the centers of buoyancy and mass virtually coincide. This reduces stability but allows the living ammonite to assume a larger range of orientations, including horizontal, possibly by the active use of its hyponome (funnel used for jet propulsion). The geometry of the shell and amount of cameral gas, relative to the soft body and cameral liquid, have the greatest influence on the hydrostatic properties of ectocochleate cephalopods due to their large differences in density relative to that of seawater.

Modeling photoabsorption of the asFP595 chromophore.

PubMed

Bravaya, Ksenia B; Bochenkova, Anastasia V; Granovsky, Alexander A; Savitsky, Alexander P; Nemukhin, Alexander V

2008-09-18

The fluorescent protein asFP595 is a promising photoswitchable biomarker for studying processes in living cells. We present the results of a high level theoretical study of photoabsorption properties of the model asFP595 chromophore molecule in biologically relevant protonation states: anionic, zwitterionic, and neutral. Ground state equilibrium geometry parameters are optimized in the PBE0/(aug)-cc-pVDZ density functional theory approximation. An augmented version of multiconfigurational quasidegenerate perturbation theory (aug-MCQDPT2) following the state-averaged CASSCF/(aug)-cc-pVDZ calculations is used to estimate the vertical S0-S1 excitation energies for all chromophore species. An accuracy of this approach is validated by comparing the computed estimates of the S0-S1 absorption maximum of the closely related chromophore from the DsRed protein to the known experimental value in the gas phase. An influence of the CASSCF active space on the aug-MCQDPT2 excitation energies is analyzed. The zwitterionic form of the asFP595 chromophore is found to be the most sensitive to a particular choice and amount of active orbitals. This observation is explained by the charge-transfer type of the S0-S1 transition involving the entire conjugated pi-electron system for the zwitterionic protonation state. According to the calculation results, the anionic form in the trans conformation is found to possess the most red-shifted absorption band with the maximum located at 543 nm. The bands of the zwitterionic and neutral forms are considerably blue-shifted compared to those of the anionic form. These conclusions are at variance with the results obtained in the TDDFT approximation for the asFP595 chromophore. The absorption wavelengths computed in the aug-MCQDPT2/CASSCF theory are as follows: 543 (535), 470 (476), and 415 (417) nm for the anionic, zwitterionic, and neutral forms of the trans and cis (in parentheses) isomers of the asFP595 chromophore. These data can be used as a reference for further theoretical studies of the asFP595 chromophore in different media and for modeling photoabsorption properties of the asFP595 fluorescent protein.

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.

Wind tunnel investigation on the retention of air pollutants in three-dimensional recirculation zones in urban areas

NASA Astrophysics Data System (ADS)

Gomes, Marcos Sebastião de Paula; Isnard, André Augusto; Pinto, José Maurício do Carmo

The article discusses an experimental investigation of turbulent dispersion processes in a typical three-dimensional urban geometry, in reduced scale, in neutrally stable conditions. Wind tunnel experiments were carried out for characterizing the flow and the dispersion of a pollutant around a scaled model (1:400) of a group of eight 10-floor buildings surrounding a square. The situation corresponded to the dispersion of fine inertialess particles released from a line source positioned upstream of the urban geometry. After the sudden interruption of the source generation, the particles persisted in the recirculation cavity between the buildings, with the concentration decaying exponentially with time. This is in accordance with previous works on the dispersion process around bluff bodies of different shapes [e.g., Humphries and Vincent, 1976. An experimental investigation of the detention of airborne smoke in the wake bubble behind a disk. Journal of Fluid Mechanics 73, 453-464; Vincent, 1977. Model experiments on the nature of air pollution transport near buildings. Atmospheric Environment 11, 765-774; Fackrell, 1984. Parameters characterizing dispersion in the near wake of buildings. Journal of Wind Engineering and Industrial Aerodynamics 16, 97-118]. The main parameter in the investigation was the characteristic time constant for the concentration decay. The measurements of the variation in the concentration of the fine particles were performed by means of a photo-detection technique based on the attenuation of light. The velocity fields were evaluated with the particle image velocimetry (PIV) technique. The dimensionless residence time H for the particles ( H= τU/ L, where τ is the time constant for the concentration decay, U the free-stream velocity, and L is a characteristic dimension for the urban geometry, as defined by Humphries and Vincent [1976. An experimental investigation of the detention of airborne smoke in the wake bubble behind a disk. Journal of Fluid Mechanics 73, 453-464] was determined for various locations in the scaled model, in the range of Reynolds numbers ( Re) between 8000 and 64,000. H was found to be 6.5±1.0.

DERIVING THE PROPERTIES OF CORONAL PRESSURE FRONTS IN 3D: APPLICATION TO THE 2012 MAY 17 GROUND LEVEL ENHANCEMENT

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

Rouillard, A. P.; Plotnikov, I.; Pinto, R. F.

2016-12-10

We study the link between an expanding coronal shock and the energetic particles measured near Earth during the ground level enhancement of 2012 May 17. We developed a new technique based on multipoint imaging to triangulate the three-dimensional (3D) expansion of the shock forming in the corona. It uses images from three vantage points by mapping the outermost extent of the coronal region perturbed by the pressure front. We derive for the first time the 3D velocity vector and the distribution of Mach numbers, M {sub FM}, of the entire front as a function of time. Our approach uses magneticmore » field reconstructions of the coronal field, full magnetohydrodynamic simulations and imaging inversion techniques. We find that the highest M {sub FM} values appear near the coronal neutral line within a few minutes of the coronal mass ejection onset; this neutral line is usually associated with the source of the heliospheric current and plasma sheet. We illustrate the variability of the shock speed, shock geometry, and Mach number along different modeled magnetic field lines. Despite the level of uncertainty in deriving the shock Mach numbers, all employed reconstruction techniques show that the release time of GeV particles occurs when the coronal shock becomes super-critical ( M {sub FM} > 3). Combining in situ measurements with heliospheric imagery, we also demonstrate that magnetic connectivity between the accelerator (the coronal shock of 2012 May 17) and the near-Earth environment is established via a magnetic cloud that erupted from the same active region roughly five days earlier.« less

Interaction of the Local Interstellar Medium with the Heliosphere: Role of the Interior and Exterior Magnetic Fields

NASA Technical Reports Server (NTRS)

Barnes, Aaron; DeVincenzi, Donald (Technical Monitor)

2000-01-01

A complete model of the global interaction between the solar wind and the local interstellar medium must take account of interstellar neutral atoms, interstellar ionized gas, solar and galactic magnetic fields, galactic and anomalous cosmic rays. For now, however, in view of the many uncertainties about conditions in the interstellar medium, etc., all models must be regarded as highly idealized and incomplete. In the present review I concentrate on the role of magnetic fields of solar and interstellar origin. The former, the interior field, has negligible influence on the unshocked solar wind; the immediate post-shock solar wind is probably low-beta, so that the interior magnetic field is still unimportant, but this situation changes as the plasma flows through the heliosheath, and a ridge of strong magnetic field may form to separate materials of polar and equatorial origin. The exterior (interstellar) field is likely to play an important role in determining the global morphology of the system outside the termination shock. If the exterior field is strong enough, it can compress the heliosphere (although exterior neutral and/or ionized hydrogen may play the dominant role). Even if the interstellar magnetic field does not provide the dominant pressure, its orientation can substantially affect the configuration of the heliosphere, especially the location and orientation of the heliospheric discontinuities. The configurations can be quite different for the situations in which the field and flow are (a) aligned or (b) transverse. Obliquity of the field produces asymmetry in the geometry of the system; in particular the noses of heliopause and interstellar bow shock are shifted away from the interstellar flow direction, and in opposite directions, due to the asymmetric draping of the magnetic field.

Electrostatic, elastic and hydration-dependent interactions in dermis influencing volume exclusion and macromolecular transport.

PubMed

Øien, Alf H; Wiig, Helge

2016-07-07

Interstitial exclusion refers to the limitation of space available for plasma proteins and other macromolecules based on collagen and negatively charged glycosaminoglycans (GAGs) in the interstitial space. It is of particular importance to interstitial fluid and plasma volume regulation. Here we present a novel mechanical and mathematical model of the dynamic interactions of structural elements within the interstitium of the dermis at the microscopic level that may explain volume exclusion of charged and neutral macroparticles. At this level, the interstitium is considered to consist of elements called extracellular matrix (ECM) cells, again containing two main interacting structural components on a fluid background including anions and cations setting up osmotic forces: one smaller GAG component, having an intrinsic expansive electric force, and one bigger collagen component, having an intrinsic elastic force. Because of size differences, the GAG component interacts with a fraction of the collagen component only at normal hydration. This fraction, however, increases with rising hydration as a consequence of the modeled form of the interaction force between the GAGs and collagen. Collagen is locally displaced at variable degrees as hydration changes. Two models of GAGs are considered, having largely different geometries which demands different, but related, forms of GAG-collagen interaction forces. The effects of variable fixed charges on GAGs and of GAG density in tissue are evaluated taking into account observed volume exclusion properties of charged macromolecules as a function of tissue hydration. The presented models may improve our biophysical understanding of acting forces influencing tissue fluid dynamics. Such knowledge is significant when evaluating the transport of electrically charged and neutral macromolecules into and through the interstitium, and therefore to drug uptake and the therapeutic effects of macromolecular agents. Copyright © 2016 Elsevier Ltd. All rights reserved.

Plasma Flowfields Around Low Earth Orbit Objects: Aerodynamics to Underpin Orbit Predictions

NASA Astrophysics Data System (ADS)

Capon, Christopher; Boyce, Russell; Brown, Melrose

2016-07-01

Interactions between orbiting bodies and the charged space environment are complex. The large variation in passive body parameters e.g. size, geometry and materials, makes the plasma-body interaction in Low Earth Orbit (LEO) a region rich in fundamental physical phenomena. The aerodynamic interaction of LEO orbiting bodies with the neutral environment constitutes the largest non-conservative force on the body. However in general, study of the LEO plasma-body interaction has not been concerned with external flow physics, but rather with the effects on surface charging. The impact of ionospheric flow physics on the forces on space debris (and active objects) is not well understood. The work presented here investigates the contribution that plasma-body interactions have on the flow structure and hence on the total atmospheric force vector experienced by a polar orbiting LEO body. This work applies a hybrid Particle-in-Cell (PIC) - Direct Simulation Monte Carlo (DSMC) code, pdFoam, to self-consistently model the electrostatic flowfield about a cylinder with a uniform, fixed surface potential. Flow conditions are representative of the mean conditions experienced by the Earth Observing Satellite (EOS) based on the International Reference Ionosphere model (IRI-86). The electron distribution function is represented by a non-linear Boltzmann electron fluid and ion gas-surface interactions are assumed to be that of a neutralising, conducting, thermally accommodating solid wall with diffuse reflections. The variation in flowfield and aerodynamic properties with surface potential at a fixed flow condition is investigated, and insight into the relative contributions of charged and neutral species to the flow physics experienced by a LEO orbiting body is provided. This in turn is intended to help improve the fidelity of physics-based orbit predictions for space debris and other near-Earth space objects.

Ion propulsion

NASA Technical Reports Server (NTRS)

Meserole, J. S.; Keefer, Dennis; Ruyten, Wilhelmus; Peng, Xiaohang

1995-01-01

An ion engine is a plasma thruster which produces thrust by extracting ions from the plasma and accelerating them to high velocity with an electrostatic field. The ions are then neutralized and leave the engine as high velocity neutral particles. The advantages of ion engines are high specific impulse and efficiency and their ability to operate over a wide range of input powers. In comparison with other electric thrusters, the ion engine has higher efficiency and specific impulse than thermal electric devices such as the arcjet, microwave, radiofrequency and laser heated thrusters and can operate at much lower current levels than the MPD thruster. However, the thrust level for an ion engine may be lower than a thermal electric thruster of the same operating power, consistent with its higher specific impulse, and therefore ion engines are best suited for missions which can tolerate longer duration propulsive phases. The critical issue for the ion engine is lifetime, since the prospective missions may require operation for several thousands of hours. The critical components of the ion engine, with respect to engine lifetime, are the screen and accelerating grid structures. Typically, these are large metal screens that must support a large voltage difference and maintain a small gap between them. Metallic whisker growth, distortion and vibration can lead to arcing, and over a long period of time ion sputtering will erode the grid structures and change their geometry. In order to study the effects of long time operation of the grid structure, we are developing computer codes based on the Particle-In-Cell (PIC) technique and Laser Induced Fluorescence (LIF) diagnostic techniques to study the physical processes which control the performance and lifetime of the grid structures.

Synthesis and characterization of fac-[M(CO)3(P)(OO)] and cis-trans-[M(CO)2(P)2(OO)] complexes (M = Re, (99m)Tc) with acetylacetone and curcumin as OO donor bidentate ligands.

PubMed

Triantis, Charalampos; Tsotakos, Theodoros; Tsoukalas, Charalampos; Sagnou, Marina; Raptopoulou, Catherine; Terzis, Aris; Psycharis, Vassilis; Pelecanou, Maria; Pirmettis, Ioannis; Papadopoulos, Minas

2013-11-18

The synthesis and characterization of neutral mixed ligand complexes fac-[M(CO)3(P)(OO)] and cis-trans-[M(CO)2(P)2(OO)] (M = Re, (99m)Tc), with deprotonated acetylacetone or curcumin as the OO donor bidentate ligands and a phosphine (triphenylphosphine or methyldiphenylphosphine) as the monodentate P ligand, is described. The complexes were synthesized through the corresponding fac-[M(CO)3(H2O)(OO)] (M = Re, (99m)Tc) intermediate aqua complex. In the presence of phosphine, replacement of the H2O molecule of the intermediate complex at room temperature generates the neutral tricarbonyl monophosphine fac-[Re(CO)3(P)(OO)] complex, while under reflux conditions further replacement of the trans to the phosphine carbonyl generates the new stable dicarbonyl bisphosphine complex cis-trans-[Re(CO)2(P)2(OO)]. The Re complexes were fully characterized by elemental analysis, spectroscopic methods, and X-ray crystallography showing a distorted octahedral geometry around Re. Both the monophosphine and the bisphosphine complexes of curcumin show selective binding to β-amyloid plaques of Alzheimer's disease. At the (99m)Tc tracer level, the same type of complexes, fac-[(99m)Tc(CO)3(P)(OO)] and cis-trans-[(99m)Tc(CO)2(P)2(OO)], are formed introducing new donor combinations for (99m)Tc(I). Overall, β-diketonate and phosphine constitute a versatile ligand combination for Re(I) and (99m)Tc(I), and the successful employment of the multipotent curcumin as β-diketone provides a solid example of the pharmacological potential of this system.

X-ray detection of warm ionized matter in the Galactic halo

NASA Astrophysics Data System (ADS)

Nicastro, F.; Senatore, F.; Gupta, A.; Guainazzi, M.; Mathur, S.; Krongold, Y.; Elvis, M.; Piro, L.

2016-03-01

We report on a systematic investigation of the cold and mildly ionized gaseous baryonic metal components of our Galaxy, through the analysis of high-resolution Chandra and XMM-Newton spectra of two samples of Galactic and extragalactic sources. The comparison between lines of sight towards sources located in the disc of our Galaxy and extragalactic sources allows us for the first time to clearly distinguish between gaseous metal components in the disc and halo of our Galaxy. We find that a warm ionized metal medium (WIMM) permeates a large volume above and below the Galaxy's disc, perhaps up to the circum-galactic space. This halo WIMM imprints virtually the totality of the O I and O II absorption seen in the spectra of our extragalactic targets, has a temperature of T_{WIMM}^{Halo}=2900 ± 900 K, a density < n_H > _{WIMM}^{Halo} = 0.023 ± 0.009 cm-3 and a metallicity Z_{WIMM}^{Halo} = (0.4 ± 0.1) Z⊙. Consistently with previous works, we also confirm that the disc of the Galaxy contains at least two distinct gaseous metal components, one cold and neutral (the CNMM: cold neutral metal medium) and one warm and mildly ionized, with the same temperature of the halo WIMM, but higher density (< n_H > _{WIMM}^{Disc} = 0.09 ± 0.03 cm-3) and metallicity (Z_{WIMM}^{Disc} = 0.8 ± 0.1 Z⊙). By adopting a simple disc+sphere geometry for the Galaxy, we estimate masses of the CNMM and the total (disc + halo) WIMM of MCNMM ≲ 8 × 108 M⊙ and MWIMM ≃ 8.2 × 109 M⊙.

Neutral particle beam intensity controller

DOEpatents

Dagenhart, William K.

1986-01-01

A neutral beam intensity controller is provided for a neutral beam generator in which a neutral beam is established by accelerating ions from an ion source into a gas neutralizer. An amplitude modulated, rotating magnetic field is applied to the accelerated ion beam in the gas neutralizer to defocus the resultant neutral beam in a controlled manner to achieve intensity control of the neutral beam along the beam axis at constant beam energy. The rotating magnetic field alters the orbits of ions in the gas neutralizer before they are neutralized, thereby controlling the fraction of neutral particles transmitted out of the neutralizer along the central beam axis to a fusion device or the like. The altered path or defocused neutral particles are sprayed onto an actively cooled beam dump disposed perpendicular to the neutral beam axis and having a central open for passage of the focused beam at the central axis of the beamline. Virtually zero therough 100% intensity control is achieved by varying the magnetic field strength without altering the ion source beam intensity or its species yield.

Response of hyporheic zones to transient forcing

NASA Astrophysics Data System (ADS)

Singh, T.; Wu, L.; Gomez-Velez, J. D.; Krause, S.; Hannah, D. M.; Lewandowski, J.; Nuetzmann, G.

2017-12-01

Exchange of water, solutes, and energy between river channels and hyporheic zones (HZs) modulates biogeochemical cycling, regulates stream temperature and impacts ecological structure and function. Numerical modelling of HZ processes is required as field observations are challenging for transient flow. To gain a deeper mechanistic understanding of the effects of transient discharge on hyporheic exchange, we performed a systematic analysis using numerical experiments. In this case, we vary (i) the characteristics of time-varying flood events; (ii) river bedform geometry; (iii) river hydraulic geometry; and (iv) the magnitude and direction of groundwater fluxes (neutral, gaining and losing conditions). We conceptualize the stream bed as a two-dimensional system. Whereby the flow is driven by a dynamically changing head distribution at the water-sediment interface and is modulated by steady groundwater flow. Our model estimates both net values for a single bedform and spatial distributions of (i) the flow field; (ii) mean residence times; and (iii) the concentration of a conservative tracer. A detailed sensitivity analysis was performed by changing channel slope, flood characteristics, groundwater upwelling/downwelling fluxes and biogeochemical time-scales in different bedforms such as ripples, dunes and alternating bars. Results show that change of parameters can have a substantial impact on exchange fluxes which can lead to the expansion, contraction, emergence and/or dissipation of HZs . Our results also reveal that groundwater fluxes have different impacts on HZs during flood events, depending on the channel slope and bedform topography. It is found that topographies with smaller aspect ratios and shallower slopes are more affected by groundwater upwelling/downwelling fluxes during flood events. The analysis of biogeochemical transformations shows that discharge events can potentially affects the efficiencies of nitrate removal. Taking into consideration multiple morphological characteristics along with hydrological controls are important to improve model conceptualizations at the reach and watershed scale.

Global hybrid simulation of the solar wind interaction with the dayside of Venus

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

Moore, K.R.; Thomas, V.A.; McComas, D.J.

1991-05-01

The authors present a 3-dimensional global hybrid simulation of the interaction of the solar wind with the entire dayside of Venus. The model obstacle is half the size of Venus, and planetary ion mass loading is included self-consistently. Results are compared to observations as well as to results from gasdynamic convected field modeling. Magnetic field magnitudes and bulk flow speeds along the planet-Sun line are comparable in both models, but only the hybrid model reproduces the experimentally observed magnetic barrier proton density depletions. The finite gyroradius of the planetary pickup ions causes a number density asymmetry in the direction ofmore » the convective ({minus}V {times} B) electric field, as predicted and observed. Mass addition consistent with photoionization of the planetary neutral hot oxygen corona has little effect on the geometry of the shock, including the subsolar and terminator shock altitudes. Mass addition rates well in excess of likely values are required to significantly affect the model shock geometry. The hybrid model results imply that oxygen ions originating deep within the dayside Venus magnetic barrier are nearly fluidlike while oxygen ions produced higher on the dayside, at much lower densities, behave more as test particles. Gasdynamic modeling incorporating both fluid and test particle mass addition reproduces the O{sup +} terminator escape flux (a few times 10{sup 24} s{sup {minus}1}) found in the hybrid model and inferred from observations, but underestimates the escape region spatial extent. The hybrid model predictions include a shock asymmetry dependent on the upstream IMF orientation, asymmetries in the magnetic barrier position and field magnitude, an asymmetry in pickup ion speed altitude profiles, and a finite gyroradius effect asymmetry in pickup ion number density caused by field draping.« less

Comparative studies of mononuclear Ni(II) and UO2(II) complexes having bifunctional coordinated groups: Synthesis, thermal analysis, X-ray diffraction, surface morphology studies and biological evaluation

NASA Astrophysics Data System (ADS)

Fahem, Abeer A.

2012-03-01

Two Schiff base ligands derived from condensation of phthalaldehyde and o-phenylenediamine in 1:2 (L1) and 2:1 (L2) having bifunctional coordinated groups (NH2 and CHO groups, respectively) and their metal complexes with Ni(II) and UO2(II) have been synthesized and characterized by elemental analysis, molar conductance, magnetic susceptibilities and spectral data (IR, 1H NMR, mass and solid reflectance) as well as thermal, XRPD and SEM analysis. The formula [Ni(L1)Cl2]·2.5H2O, [UO2(L1)(NO3)2]·2H2O, [Ni(L2)Cl2]·1.5H2O and [UO2(L2)(NO3)2] have been suggested for the complexes. The vibrational spectral data show that the ligands behave as neutral ligands and coordinated to the metal ions in a tetradentate manner. The Ni(II) complexes are six coordinate with octahedral geometry and the ligand field parameters: Dq, B, β and LFSE were calculated while, UO2(II) complexes are eight coordinate with dodecahedral geometry and the force constant, FUsbnd O and bond length, RUsbnd O were calculated. The thermal decomposition of complexes ended with metal chloride/nitrate as a final product and the highest thermal stability is displayed by [UO2(L2)(NO3)2] complex. The X-ray powder diffraction data revealed the formation of nano sized crystalline complexes. The SEM analysis provides the morphology of the synthesized compounds and SEM image of [UO2(L2)(NO3)2] complex exhibits nano rod structure. The growth-inhibiting potential of the ligands and their complexes has been assessed against a variety of bacterial and fungal strains.

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

Lazarus, E; Peng, Yueng Kay Martin

Oak Ridge National Laboratory (ORNL) proposes to build the Spherical Torus Experiment (STX), a very low aspect ratio toroidal confinement device. This proposal concentrates on tokamak operation of the experiment; however, it can in principle be operated as a pinch or reversed-field pinch as well. As a tokamak, the spherical torus confines a plasma that is characterized by high toroidal beta, low poloidal beta, large natural elongation, high plasma current for a given edge q, and strong paramagnetism. These features combine to offer the possibility of a compact, low-field fusion device. The figure below shows that when compared to amore » conventional tokamak the spherical torus represents a major change in geometry. The primary goals of the experiment will be to demonstrate a capability for high beta (20%) in the first stability regime, to extend our knowledge of tokamak confinement scaling, and to test oscillating-field current drive. The experiment will operate in the high-beta, collisionless regime, which is achieved in STX at low temperatures because of the geometry. At a minimum, operation of STX will help to resolve fundamental questions regarding the scaling of beta and confinement in tokamaks. Complete success in this program would have a significant impact on toroidal fusion research in that it would demonstrate solutions to the problems of beta and steady-state operation in the tokamak. The proposed device has a major radius of 0.45 m, a toroidai field of 0.5 T, a plasma current of 900 kA, and heating by neutral beam injection. We estimate 30 months for design, construction, and assembly. The budget estimate, including contingency and escalation, is $6.8 million.« less

Plasma Diagnostics For The Investigation of Silane Based Glow Discharge Deposition Processes

NASA Astrophysics Data System (ADS)

Mataras, Dimitrios

2001-10-01

In this work is presented the study of microcrystalline silicon PECVD process through highly diluted silane in hydrogen discharges. The investigation is performed by applying different non intrusive plasma diagnostics (electrical, optical, mass spectrometric and laser interferometric measurements). Each of these measurements is related to different plasma sub-processes (gas physics, plasma chemistry and plasma surface interaction) and compose a complete set, proper for the investigation of the effect of external discharge parameters on the deposition processes. In the specific case these plasma diagnostics are applied for prospecting the optimal experimental conditions from the ic-Si:H deposition rate point of view. Namely, the main characteristics of the effect of frequency, discharge geometry, power consumption and total gas pressure on the deposition process are presented successively. Special attention is given to the study of the frequency effect (13.56 MHz 50 MHz) indicating that the correct way to compare results of different driving frequency discharges is by maintaining constant the total power dissipation in the discharge. The important role of frequency in the achievement of high deposition rates and on the optimization of all other parameters is underlined. Finally, the proper combination of experimental conditions that result from the optimal choice of each of the above-mentioned discharge parameters and lead to high microcrystalline silicon deposition rates (7.5 Å/sec) is presented. The increase of silane dissociation rate towards neutral radicals (frequency effect), the contribution of highly sticking to the surface radicals (discharge geometry optimum) and the controlled production of higher radicals through secondary gas phase reactions (total gas pressure), are presented as prerequisites for the achievement of high deposition rates.

Sost deficiency leads to reduced mechanical strains at the tibia midshaft in strain-matched in vivo loading experiments in mice.

PubMed

Albiol, Laia; Cilla, Myriam; Pflanz, David; Kramer, Ina; Kneissel, Michaela; Duda, Georg N; Willie, Bettina M; Checa, Sara

2018-04-01

Sclerostin, a product of the Sost gene, is a Wnt-inhibitor and thus negatively regulates bone accrual. Canonical Wnt/β-catenin signalling is also known to be activated in mechanotransduction. Sclerostin neutralizing antibodies are being tested in ongoing clinical trials to target osteoporosis and osteogenesis imperfecta but their interaction with mechanical stimuli on bone formation remains unclear. Sost knockout (KO) mice were examined to gain insight into how long-term Sost deficiency alters the local mechanical environment within the bone. This knowledge is crucial as the strain environment regulates bone adaptation. We characterized the bone geometry at the tibial midshaft of young and adult Sost KO and age-matched littermate control (LC) mice using microcomputed tomography imaging. The cortical area and the minimal and maximal moment of inertia were higher in Sost KO than in LC mice, whereas no difference was detected in either the anterior-posterior or medio-lateral bone curvature. Differences observed between age-matched genotypes were greater in adult mice. We analysed the local mechanical environment in the bone using finite-element models (FEMs), which showed that strains in the tibiae of Sost KO mice are lower than in age-matched LC mice at the diaphyseal midshaft, a region commonly used to assess cortical bone formation and resorption. Our FEMs also suggested that tissue mineral density is only a minor contributor to the strain distribution in tibial cortical bone from Sost KO mice compared to bone geometry. Furthermore, they indicated that although strain gauging experiments matched strains at the gauge site, strains along the tibial length were not comparable between age-matched Sost KO and LC mice or between young and adult animals within the same genotype. © 2018 The Author(s).

Changes in the flexor digitorum profundus tendon geometry in the carpal tunnel due to force production and posture of metacarpophalangeal joint of the index finger: an MRI study.

PubMed

Martin, Joel R; Paclet, Florent; Latash, Mark L; Zatsiorsky, Vladimir M

2013-02-01

Carpal tunnel syndrome is a disorder caused by increased pressure in the carpal tunnel associated with repetitive, stereotypical finger actions. Little is known about in vivo geometrical changes in the carpal tunnel caused by motion at the finger joints and exerting a fingertip force. The hands and forearms of five subjects were scanned using a 3.0 T magnetic resonance imaging scanner. The metacarpophalangeal joint of the index finger was placed in: flexion, neutral and extension. For each joint posture subjects either produced no active force (passive condition) or exerted a flexion force to resist a load (~4.0 N) at the fingertip (active condition). Changes in the radii of curvature, position and transverse plane area of the flexor digitorum profundus tendons at the carpal tunnel level were measured. The radius of curvature of the flexor digitorum profundus tendons, at the carpal tunnel level, was significantly affected by posture of the index finger metacarpophalangeal joint (P<0.05) and the radii was significantly different between fingers (P<0.05). Actively producing force caused a significant shift (P<0.05) in the flexor digitorum profundus tendons in the ventral (palmar) direction. No significant change in the area of an ellipse containing the flexor digitorum profundus tendons was observed between conditions. The results show that relatively small changes in the posture and force production of a single finger can lead to significant changes in the geometry of all the flexor digitorum profundus tendons in the carpal tunnel. Additionally, voluntary force production at the fingertip increases the moment arm of the FDP tendons about the wrist joint. Copyright © 2012 Elsevier Ltd. All rights reserved.

The possible role of Reynolds stress in the creation of a transport barrier in tokamak edge plasmas

NASA Astrophysics Data System (ADS)

Vergote, M.; van Schoor, M.; Xu, Y.; Jachmich, S.; Weynants, R.; Hron, M.; Stöckel, J.

2005-03-01

To obtain a good confinement, mandatory in a fusion reactor, the understanding of the formation of transport barriers in the edge plasma of a tokamak is essential. Turbulence, the major candidate to explain anomalous transport, can be quenched by sheared flows in the edge which rip the convective cells apart, thus forming a barrier. Experimental evidence from the Chinese HT-6M tokamak [Y.H. Xu et al.: Phys. Rev. Lett. 84 (2000) 3867], points to the fact that momentum transfer from the turbulence can create these sheared flows via the Reynolds stresses. A new 1-D fluid model for the generation of the poloidal flow, has been developed taking into account the driving force of the Reynolds stress and the friction forces due to neutrals and parallel viscosity. Special attention has been dedicated to the computation of the flux-surface-averaging for the various terms. This model has been confronted with the experimental results obtained in the HT-6M tokamak, where Reynolds stresses were generated by application of a turbulent heating pulse. If the model is applied in cylindrical geometry, the calculated Reynolds stress-induced flow agrees well with the measured poloidal velocity in the plasma edge. However, when the full toroidal geometry is taken into account, it seems that the Reynolds stresses are too small to explain the observed rotation. This indicates that the role of the Reynolds stresses in inducing macroscopic flow in the torus is weakened. A combined system of probes allowing to measure the Reynolds stress and the rotation velocity simultaneously, has been developed and installed on the CASTOR tokamak (Prague). We report here on the first results obtained.

Molecules in Laboratory and in Interstellar Space?

NASA Astrophysics Data System (ADS)

Thimmakondu, Venkatesan S.

2016-06-01

In this talk, the quantum chemistry of astronomically relevant molecules will be outlined with an emphasis on the structures and energetics of C_7H_2 isomers, which are yet to be identified in space. Although more than 100's of isomers are possible for C_7H_2, to date only 6 isomers had been identified in the laboratory. The equilibrium geometries of heptatriynylidene (1), cyclohepta-1,2,3,4-tetraen-6-yne (2), and heptahexaenylidene (3), which we had investigated theoretically will be discussed briefly. While 1 and 3 are observed in the laboratory, 2 is a hypothetical molecule. The theoretical data may be useful for the laboratory detection of 2 and astronomical detection of 2 and 3. THIS WORK IS SUPPORTED BY A RESEARCH GRANT (YSS/2015/00099) FROM SERB, DST, GOVERNMENT OF INDIA. Apponi, A. P.; McCarthy, M. C.; Gottlieb, C. A.; Thaddeus, P. Laboratory Detection of Four New Cumulene Carbenes: H_2C_7, H_2C_8, H_2C_9, and D_2C10, Astrophys. J. 2000, 530, 357-361 Ball, C. D; McCarthy, M. C.; Thaddeus, P. Cavity Ringdown Spectroscopy of the Linear Carbon Chains HC_7H, HC_9H, HC11H, and HC13H. J. Chem. Phys. 2000, 112, 10149-10155 Dua, S.; Blanksby, S. J.; Bowie, J. H. Formation of Neutral C_7H_2 Isomers from Four Isomeric C_7H_2 Radical Anion Precursors in the Gas Phase. J. Phys. Chem. A, 2000, 104, 77-85. Thimmakondu, V. S. The equilibrium geometries of heptatriynylidene, cyclohepta-1,2,3,4-tetraen-6-yne, and heptahexaenylidene, Comput. Theoret. Chem. 2016, 1079, 1-10

Image Patch Analysis of Sunspots and Active Regions

NASA Astrophysics Data System (ADS)

Moon, K.; Delouille, V.; Hero, A.

2017-12-01

The flare productivity of an active region has been observed to be related to its spatial complexity. Separating active regions that are quiet from potentially eruptive ones is a key issue in space weather applications. Traditional classification schemes such as Mount Wilson and McIntosh have been effective in relating an active region large scale magnetic configuration to its ability to produce eruptive events. However, their qualitative nature does not use all of the information present in the observations. In our work, we present an image patch analysis for characterizing sunspots and active regions. We first propose fine-scale quantitative descriptors for an active region's complexity such as intrinsic dimension, and we relate them to the Mount Wilson classification. Second, we introduce a new clustering of active regions that is based on the local geometry observed in Line of Sight magnetogram and continuum images. To obtain this local geometry, we use a reduced-dimension representation of an active region that is obtained by factoring the corresponding data matrix comprised of local image patches using the singular value decomposition. The resulting factorizations of active regions can be compared via the definition of appropriate metrics on the factors. The distances obtained from these metrics are then used to cluster the active regions. Results. We find that these metrics result in natural clusterings of active regions. The clusterings are related to large scale descriptors of an active region such as its size, its local magnetic field distribution, and its complexity as measured by the Mount Wilson classification scheme. We also find that including data focused on the neutral line of an active region can result in an increased correspondence between our clustering results and other active region descriptors such as the Mount Wilson classifications and the R-value.

About Climate Neutral Research Campuses | Climate Neutral Research Campuses

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| NREL About Climate Neutral Research Campuses About Climate Neutral Research Campuses Research an example of climate neutrality. To better understand the concept of climate neutral research

Neutral and charged gallium clusters: structures, physical properties and implications for the melting features

NASA Astrophysics Data System (ADS)

Núñez, Sara; López, José M.; Aguado, Andrés

2012-09-01

We report the putative Global Minimum (GM) structures and electronic properties of GaN+, GaN and GaN- clusters with N = 13-37 atoms, obtained from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ an exchange-correlation functional which accounts for van der Waals dispersion interactions (vdW-DFT). We find a wide diversity of structural motifs within the located GM, including decahedral, polyicosahedral, polytetrahedral and layered structures. The GM structures are also extremely sensitive to the number of electrons in the cluster, so that the structures of neutral and charged clusters differ for most sizes. The main magic numbers (clusters with an enhanced stability) are identified and interpreted in terms of electronic and geometric shell closings. The theoretical results are consistent with experimental abundance mass spectra of GaN+ and with photoelectron spectra of GaN-. The size dependence of the latent heats of melting, the shape of the heat capacity peaks, and the temperature dependence of the collision cross-sections, all measured for GaN+ clusters, are properly interpreted in terms of the calculated cohesive energies, spectra of configurational excitations, and cluster shapes, respectively. The transition from ``non-melter'' to ``magic-melter'' behaviour, experimentally observed between Ga30+ and Ga31+, is traced back to a strong geometry change. Finally, the higher-than-bulk melting temperatures of gallium clusters are correlated with a more typically metallic behaviour of the clusters as compared to the bulk, contrary to previous theoretical claims.We report the putative Global Minimum (GM) structures and electronic properties of GaN+, GaN and GaN- clusters with N = 13-37 atoms, obtained from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ an exchange-correlation functional which accounts for van der Waals dispersion interactions (vdW-DFT). We find a wide diversity of structural motifs within the located GM, including decahedral, polyicosahedral, polytetrahedral and layered structures. The GM structures are also extremely sensitive to the number of electrons in the cluster, so that the structures of neutral and charged clusters differ for most sizes. The main magic numbers (clusters with an enhanced stability) are identified and interpreted in terms of electronic and geometric shell closings. The theoretical results are consistent with experimental abundance mass spectra of GaN+ and with photoelectron spectra of GaN-. The size dependence of the latent heats of melting, the shape of the heat capacity peaks, and the temperature dependence of the collision cross-sections, all measured for GaN+ clusters, are properly interpreted in terms of the calculated cohesive energies, spectra of configurational excitations, and cluster shapes, respectively. The transition from ``non-melter'' to ``magic-melter'' behaviour, experimentally observed between Ga30+ and Ga31+, is traced back to a strong geometry change. Finally, the higher-than-bulk melting temperatures of gallium clusters are correlated with a more typically metallic behaviour of the clusters as compared to the bulk, contrary to previous theoretical claims. Electronic supplementary information (ESI) available: Atomic coordinates (in xyz format and Å units) and point group symmetries for the global minimum structures reported in this paper. See DOI: 10.1039/c2nr31222k

Benchmark of 3D halo neutral simulation in TRANSP and FIDASIM and application to projected neutral-beam-heated NSTX-U plasmas

NASA Astrophysics Data System (ADS)

Liu, D.; Medley, S. S.; Gorelenkova, M. V.; Heidbrink, W. W.; Stagner, L.

2014-10-01

A cloud of halo neutrals is created in the vicinity of beam footprint during the neutral beam injection and the halo neutral density can be comparable with beam neutral density. Proper modeling of halo neutrals is critical to correctly interpret neutral particle analyzers (NPA) and fast ion D-alpha (FIDA) signals since these signals strongly depend on local beam and halo neutral density. A 3D halo neutral model has been recently developed and implemented inside TRANSP code. The 3D halo neutral code uses a ``beam-in-a-box'' model that encompasses both injected beam neutrals and resulting halo neutrals. Upon deposition by charge exchange, a subset of the full, one-half and one-third beam energy components produce thermal halo neutrals that are tracked through successive halo neutral generations until an ionization event occurs or a descendant halo exits the box. A benchmark between 3D halo neural model in TRANSP and in FIDA/NPA synthetic diagnostic code FIDASIM is carried out. Detailed comparison of halo neutral density profiles from two codes will be shown. The NPA and FIDA simulations with and without 3D halos are applied to projections of plasma performance for the National Spherical Tours eXperiment-Upgrade (NSTX-U) and the effects of halo neutral density on NPA and FIDA signal amplitude and profile will be presented. Work supported by US DOE.

Can hydroxylamine be a more potent nucleophile for the reactivation of tabun-inhibited AChE than prototype oxime drugs? An answer derived from quantum chemical and steered molecular dynamics studies.

PubMed

Lo, Rabindranath; Ganguly, Bishwajit

2014-07-29

Organophosphorus nerve agents are highly toxic compounds which strongly inhibit acetylcholinesterase (AChE) in the blood and in the central nervous system (CNS). Tabun is one of the highly toxic organophosphorus (OP) compounds and is resistant to many oxime drugs formulated for the reactivation of AChE. The reactivation mechanism of tabun-conjugated AChE with various drugs has been examined with density functional theory and ab initio quantum chemical calculations. The presence of a lone-pair located on the amidic group resists the nucleophilic attack at the phosphorus center of the tabun-conjugated AChE. We have shown that the newly designed drug candidate N-(pyridin-2-yl)hydroxylamine, at the MP2/6-31+G*//M05-2X/6-31G* level in the aqueous phase with the polarizable continuum solvation model (PCM), is more effective in reactivating the tabun-conjugated AChE than typical oxime drugs. The rate determining activation barrier with N-(pyridin-2-yl)hydroxylamine was found to be ∼1.7 kcal mol(-1), which is 7.2 kcal mol(-1) lower than the charged oxime trimedoxime (one of the most efficient reactivators in tabun poisonings). The greater nucleophilicity index (ω(-)) and higher CHelpG charge of pyridinylhydroxylamine compared to TMB4 support this observation. Furthermore, we have also examined the reactivation process of tabun-inhibited AChE with some other bis-quaternary oxime drug candidates such as methoxime (MMB4) and obidoxime. The docking analysis suggests that charged bis-quaternary pyridinium oximes have greater binding affinity inside the active-site gorge of AChE compared to the neutral pyridinylhydroxylamine. The peripheral ligand attached to the neutral pyridinylhydroxylamine enhanced the binding with the aromatic residues in the active-site gorge of AChE through effective π-π interactions. Steered molecular dynamics (SMD) simulations have also been performed with the charged oxime (TMB4) and the neutral hydroxylamine. From protein-drug interaction parameters (rupture force profiles, hydrogen bonds, hydrophobic interactions), geometry and the orientation of the drug candidates, the hydroxylamine is suggested to orchestrate the reactivation process better than TMB4. Furthermore, the calculated log P values show the effective penetration of the neutral drug candidate through the blood-brain barrier. The toxicity measurements and the IC50 values (a measure of the intrinsic affinity toward AChE) suggest that the pyridinylhydroxylamine compound could have similar toxic behavior compared to the prototype oxime antidotes used for reactivation purposes. The newly designed pyridinylhydroxylamine drug candidate can be an effective antidote both kinetically and structurally to reactivate the tabun-inhibited enzyme.

Analyzing the Signatures of High Red-shift Hydrogen: The Lyman Alpha and 21cm Emission Lines

NASA Astrophysics Data System (ADS)

Hansen, Matthew

Hydrogen line emission is an important window on galaxy formation due to the large abundance of neutral hydrogen in the early Universe. This dissertation comprises two theoretical/computational studies of two types of hydrogen line emission: Lyman alpha emission and escape from young stellar populations, and 21cm radiation from neutral hydrogen clouds at the time of the first luminous objects. The Lyman alpha research concerns the radiative transfer of resonant line radiation from a central source escaping from a multi-phase medium appropriate to young star forming regions. To analyze the properties of this novel radiative transfer problem I develop new theoretical formulations of the problem, substantiated by physically accurate monte carlo simulations of photon scattering and absorption through multi-phase gas geometries. I find that the escape fraction of resonant line photons from young star forming regions--ionized gas filled with neutral hydrogen clouds with low dust content--can exceed the continuum photon escape fraction by up to an order of magnitude. Additionally, I study the effect of gas outflow on the line profile of escaping resonant photons. In light of these results, I discuss why a young normal stellar populations surrounded by a clumpy multi-phase gas outflow can explain the Lyman alpha spectra seen from high red-shift Lyman Alpha Emitters (LAEs). The 21cm research concerns the ionization evolution of the Intergalactic Medium (IGM) during the era of the first luminous objects in the Universe. Large radio-array observatories are currently being built to specifically detect the red-shifted 21cm radiation from neutral hydrogen at red-shifts z ˜ 12 - - 6; the output will be three dimensional maps of ionized regions across the plane of the sky at various red-shift depths. The signal in the resulting ionization maps will be limited by observational noise, mainly from foreground galactic emission in radio frequencies. The research presented here is a unique approach to data mining the planned observational ionization map data. I develop the one-point statistics of the observed 21cm intensity appropriate for the IGM at high red-shifts using a mixture model technique. I show that physically interesting parameters of such mixture models, such as the total ionized gas fraction at a given red-shift slice, can be estimated by applying Maximum Likelihood Expectation to the mixture model of the observed 21cm intensity distribution. The confidence intervals on the expected model parameters are rigorously calculated, and applied to expected detection capabilities of the planned radio-array observatories. I find that at least one of the observatories, the Low Frequency Array (LOFAR), will be able to statistically detect the evolution of the total ionized gas fraction with good precision.

Helicon wave excitation to produce energetic electrons for manufacturing semiconductors

DOEpatents

Molvik, Arthur W.; Ellingboe, Albert R.

1998-01-01

A helicon plasma source is controlled by varying the axial magnetic field or rf power controlling the formation of the helicon wave. An energetic electron current is carried on the wave when the magnetic field is 90 G; but there is minimal energetic electron current when the magnetic field is 100 G in one particular plasma source. Similar performance can be expected from other helicon sources by properly adjusting the magnetic field and power to the particular geometry. This control for adjusting the production of energetic electrons can be used in the semiconductor and thin-film manufacture process. By applying energetic electrons to the insulator layer, such as silicon oxide, etching ions are attracted to the insulator layer and bombard the insulator layer at higher energy than areas that have not accumulated the energetic electrons. Thus, silicon and metal layers, which can neutralize the energetic electron currents will etch at a slower or non-existent rate. This procedure is especially advantageous in the multilayer semiconductor manufacturing because trenches can be formed that are in the range of 0.18-0.35 mm or less.

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

PubMed

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

Fast imaging diagnostics on the C-2U advanced beam-driven field-reversed configuration device

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

Granstedt, E. M., E-mail: egranstedt@trialphaenergy.com; Petrov, P.; Knapp, K.

2016-11-15

The C-2U device employed neutral beam injection, end-biasing, and various particle fueling techniques to sustain a Field-Reversed Configuration (FRC) plasma. As part of the diagnostic suite, two fast imaging instruments with radial and nearly axial plasma views were developed using a common camera platform. To achieve the necessary viewing geometry, imaging lenses were mounted behind re-entrant viewports attached to welded bellows. During gettering, the vacuum optics were retracted and isolated behind a gate valve permitting their removal if cleaning was necessary. The axial view incorporated a stainless-steel mirror in a protective cap assembly attached to the vacuum-side of the viewport.more » For each system, a custom lens-based, high-throughput optical periscope was designed to relay the plasma image about half a meter to a high-speed camera. Each instrument also contained a remote-controlled filter wheel, set between shots to isolate a particular hydrogen or impurity emission line. The design of the camera platform, imaging performance, and sample data for each view is presented.« less

Helicon wave excitation to produce energetic electrons for manufacturing semiconductors

DOEpatents

Molvik, A.W.; Ellingboe, A.R.

1998-10-20

A helicon plasma source is controlled by varying the axial magnetic field or rf power controlling the formation of the helicon wave. An energetic electron current is carried on the wave when the magnetic field is 90 G; but there is minimal energetic electron current when the magnetic field is 100 G in one particular plasma source. Similar performance can be expected from other helicon sources by properly adjusting the magnetic field and power to the particular geometry. This control for adjusting the production of energetic electrons can be used in the semiconductor and thin-film manufacture process. By applying energetic electrons to the insulator layer, such as silicon oxide, etching ions are attracted to the insulator layer and bombard the insulator layer at higher energy than areas that have not accumulated the energetic electrons. Thus, silicon and metal layers, which can neutralize the energetic electron currents will etch at a slower or non-existent rate. This procedure is especially advantageous in the multilayer semiconductor manufacturing because trenches can be formed that are in the range of 0.18--0.35 mm or less. 16 figs.

X-ray and EUV Observations of CME Eruption Onset

NASA Technical Reports Server (NTRS)

Sterling, A. C.

2004-01-01

Why Coronal Mass Ejections (CMEs) erupt is a major outstanding puzzle of solar physics. Signatures observable at the earliest stages of eruption onset may hold precious clues about the onset mechanism. We present observations from SOHO/EIT and from TRACE in EUV, and from Yohkoh/SXT in soft X-rays of the pre-eruption and eruption phases of CME expulsion, along with the eruption's magnetic setting found from SOHO/MDI magnetograms. Most of our events involve clearly-observable filament eruptions and multiple neutral lines, and we use the magnetic settings and motions of the filaments to help infer the geometry and behavior of the associated erupting magnetic fields. Pre-eruption and early-eruption signatures include a relatively slow filament rise prior to eruption, and intensity "dimmings" and brightenings, both in the immediate neighborhood of the "core" (location of greatest magnetic shear) of the erupting fields and at locations remote from the core. These signatures and their relative timings place observational constraints on eruption mechanisms; our recent work has focused on implications for the so-called "tether cutting" and "breakout" models, but the same observational constraints are applicable to any model.

CME Eruption Onset Observations from EIT and SXT

NASA Technical Reports Server (NTRS)

Sterling, A. C.

2004-01-01

Why CMEs erupt is a major outstanding puzzle of solar physics. Signatures observable at the earliest stages of eruption onset may hold precious clues about the onset mechanism. We present observations in EUV from SOHO/EIT and in soft X-rays from Yohkoh/SXT of the re-eruption and eruption phases of CME expulsion, along with the eruption's magnetic setting found from SOHO/MDI magnetograms. Most of our events involve clearly-observable filament eruptions and multiple neutral lines, and we use the magnetic settings and motions of the filaments to help infer the geometry and behavior of the associated erupting magnetic fields. Pre-eruption and early-eruption signatures include a relatively slow filament rise prior to eruption, and intensity "dimmings" and brightenings, both in the immediate neighborhood of the "core" (location of greatest magnetic shear) of the erupting fields and at locations remote from the core. These signatures and their relative timings place observational constraints on eruption mechanisms; our recent work has focused on implications for the so-called "tether cutting" and "breakout" models, but the same observational constraints are applicable to any model.

Airfoil sampling of a pulsed Laval beam with tunable vacuum ultraviolet synchrotron ionization quadrupole mass spectrometry: application to low-temperature kinetics and product detection.

PubMed

Soorkia, Satchin; Liu, Chen-Lin; Savee, John D; Ferrell, Sarah J; Leone, Stephen R; Wilson, Kevin R

2011-12-01

A new pulsed Laval nozzle apparatus with vacuum ultraviolet (VUV) synchrotron photoionization quadrupole mass spectrometry is constructed to study low-temperature radical-neutral chemical reactions of importance for modeling the atmosphere of Titan and the outer planets. A design for the sampling geometry of a pulsed Laval nozzle expansion has been developed that operates successfully for the determination of rate coefficients by time-resolved mass spectrometry. The new concept employs airfoil sampling of the collimated expansion with excellent sampling throughput. Time-resolved profiles of the high Mach number gas flow obtained by photoionization signals show that perturbation of the collimated expansion by the airfoil is negligible. The reaction of C(2)H with C(2)H(2) is studied at 70 K as a proof-of-principle result for both low-temperature rate coefficient measurements and product identification based on the photoionization spectrum of the reaction product versus VUV photon energy. This approach can be used to provide new insights into reaction mechanisms occurring at kinetic rates close to the collision-determined limit.

ON THE ORIGIN OF THE 11.3 MICRON UNIDENTIFIED INFRARED EMISSION FEATURE

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

Sadjadi, SeyedAbdolreza; Zhang, Yong; Kwok, Sun, E-mail: sunkwok@hku.hk

2015-07-01

The 11.3 μm emission feature is a prominent member of the family of unidentified infrared emission (UIE) bands and is frequently attributed to out-of-plane bending modes of polycyclic aromatic hydrocarbon (PAH) molecules. We have performed quantum mechanical calculations of 60 neutral PAH molecules and found that it is difficult to reconcile the observed astronomical feature with any or a mix of these PAH molecules. We have further analyzed the fitting of spectra of several astronomical objects by the NASA PAH database program and found that reasonable fittings to the observed spectra are only possible by including significant contributions from oxygen-more » and/or magnesium-containing molecules in the mix. A mix of pure PAH molecules, even including units of different sizes, geometry, and charged states, is unable to fit the astronomical spectra. Preliminary theoretical results on the vibrational spectra of simple molecules with mixed aromatic/aliphatic structures show that these structures have consistent clusters of vibrational modes and could be viable carriers of the UIE bands.« less

Electron-acoustic solitary waves in dense quantum electron-ion plasmas

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

Misra, A. P.; Shukla, P. K.; Bhowmik, C.

2007-08-15

A quantum hydrodynamic (QHD) model is used to investigate the propagation characteristics of nonlinear electron-acoustic solitary waves (EASWs) in a dense quantum plasma whose constituents are two groups of electrons: one inertial cold electrons and other inertialess hot electrons, and the stationary ions which form the neutralizing background. By using the standard reductive perturbation technique, a Kadomtsev-Petviashvili (KP) equation, which governs the dynamics of EASWs, is derived in both spherical and cylindrical geometry. The effects of cold electrons and the density correlations due to quantum fluctuations on the profiles of the amplitudes and widths of the solitary structures are examinedmore » numerically. The nondimensional parameter {delta}=n{sub c0}/n{sub h0}, which is the equilibrium density ratio of the cold to hot electron component, is shown to play a vital role in the formation of both bright and dark solitons. It is also found that the angular dependence of the physical quantities and the presence of cold electrons in a quantum plasma lead to the coexistence of some new interesting novel solitary structures quite distinctive from the classical ones.« less

Hydrogen bonding in water clusters and their ionized counterparts.

PubMed

Neela, Y Indra; Mahadevi, A Subha; Sastry, G Narahari

2010-12-30

Ab initio and DFT computations were carried out on four distinct hydrogen-bonded arrangements of water clusters (H(2)O)(n), n = 2-20, represented as W1D, W2D, W2DH, and W3D. The variation in the strength of hydrogen bond as a function of the chain length is studied. In all the four cases, there is a substantial cooperative interaction, albeit in different degrees. The effect of basis set superposition error (BSSE) on the complexation energy of water clusters has been analyzed. Atoms in molecules (AIM) analysis performed to evaluate the nature of the hydrogen bonding shows a high correlation between hydrogen bond strength and the trends in complexation energy. Solvated water clusters exhibit lower complexation energies compared to corresponding gas-phase geometries on PCM (polarized continuum model) optimization. The feasibility of stripping an electron or addition of an electron increases dramatically as the cluster size increases. Although W3D caged structures are stable for neutral clusters, the helical W2DH arrangement appeared to be an optimal choice for its ionized counterparts.

Ru(II) complexes of N 4 and N 2O 2 macrocyclic Schiff base ligands: Their antibacterial and antifungal studies

NASA Astrophysics Data System (ADS)

Shanker, Kanne; Rohini, Rondla; Ravinder, Vadde; Reddy, P. Muralidhar; Ho, Yen-Peng

2009-07-01

Reactions of [RuCl 2(DMSO) 4] with some of the biologically active macrocyclic Schiff base ligands containing N 4 and N 2O 2 donor group yielded a number of stable complexes, effecting complete displacement of DMSO groups from the complex. The interaction of tetradentate ligand with [RuCl 2(DMSO) 4] gave neutral complexes of the type [RuCl 2(L)] [where L = tetradentate macrocyclic ligand]. These complexes were characterized by elemental, IR, 1H, 13C NMR, mass, electronic, thermal, molar conductance and magnetic susceptibility measurements. An octahedral geometry has been proposed for all complexes. All the macrocycles and macrocyclic Ru(II) complexes along with existing antibacterial drugs were screened for antibacterial activity against Gram +ve ( Bacillus subtilis, Staphylococcus aureus) and Gram -ve ( Escherichia coli, Klebsiella pneumonia) bacteria. All these compounds were found to be more active when compared to streptomycin and ampicillin. The representative macrocyclic Schiff bases and their complexes were also tested in vitro to evaluate their activity against fungi, namely, Aspergillus flavus and Fusarium species.

Current sheet formation in a sheared force-free-magnetic field. [in sun

NASA Technical Reports Server (NTRS)

Wolfson, Richard

1989-01-01

This paper presents the results of a study showing how continuous shearing motion of magnetic footpoints in a tenuous, infinitely conducting plasma can lead to the development of current sheets, despite the absence of such sheets or even of neutral points in the initial state. The calculations discussed here verify the earlier suggestion by Low and Wolfson (1988) that extended current sheets should form due to the shearing of a force-free quadrupolar magnetic field. More generally, this work augments earlier studies suggesting that the appearance of discontinuities - current sheets - may be a necessary consequence of the topological invariance imposed on the magnetic field geometry of an ideal MHD system by virtue of its infinite conductivity. In the context of solar physics, the work shows how the gradual and continuous motion of magnetic footpoints at the solar photosphere may lead to the buildup of magnetic energy that can then be released explosively when finite conductivity effects become important and lead to the rapid dissipation of current sheets. Such energy release may be important in solar flares, coronal mass ejections, and other eruptive events.

Fast imaging diagnostics on the C-2U advanced beam-driven field-reversed configuration device

NASA Astrophysics Data System (ADS)

Granstedt, E. M.; Petrov, P.; Knapp, K.; Cordero, M.; Patel, V.

2016-11-01

The C-2U device employed neutral beam injection, end-biasing, and various particle fueling techniques to sustain a Field-Reversed Configuration (FRC) plasma. As part of the diagnostic suite, two fast imaging instruments with radial and nearly axial plasma views were developed using a common camera platform. To achieve the necessary viewing geometry, imaging lenses were mounted behind re-entrant viewports attached to welded bellows. During gettering, the vacuum optics were retracted and isolated behind a gate valve permitting their removal if cleaning was necessary. The axial view incorporated a stainless-steel mirror in a protective cap assembly attached to the vacuum-side of the viewport. For each system, a custom lens-based, high-throughput optical periscope was designed to relay the plasma image about half a meter to a high-speed camera. Each instrument also contained a remote-controlled filter wheel, set between shots to isolate a particular hydrogen or impurity emission line. The design of the camera platform, imaging performance, and sample data for each view is presented.

Carbon microgranule injection into NSTX-U discharges for edge diagnostic research

NASA Astrophysics Data System (ADS)

Lunsford, Robert; Roquemore, A. Lane; Scotti, Filippo; Mansfield, Dennis; Bortolon, Alessandro; Kaita, Robert; Maingi, Rajesh

2016-10-01

Microgranule injection is a versatile means for investigating edge plasmas in fusion devices. Employing a dual bladed rotary turbine, carbon microgranules ranging in diameter from 300 - 700 microns are radially injected into NSTX-U discharges at approximately 50 m/sec. Utilizing multiple high speed camera views, a 3D reconstruction of the injection geometry is created which characterizes the ablation rate and granule trajectory. By coupling this with a neutral gas shielding (NGS) ablation model, the granule mass deposition profile can be determined. Simulation projects a depositional barycenter near the pedestal shoulder for H-mode discharges, and 20 cm inboard of the LCFS for L-mode discharges. Spectroscopic measurements of this localized particle source can be used to characterize impurity transport within the discharge, and potentially allows for direct measurement of the safety factor profile (q). In addition, the transient pressure peaking resultant from injection into H-mode plasmas can also result in the prompt triggering of an edge localized mode (ELM). Work supported by DOE Contract No. DE-AC02-09CH11466.

Cylindrical fast magnetosonic solitary waves in quantum degenerate electron-positron-ion plasma

NASA Astrophysics Data System (ADS)

Abdikian, A.

2018-02-01

The nonlinear properties of fast magnetosonic solitary waves in a quantum degenerate electron-positron (e-p) plasma in the presence of stationary ions for neutralizing the plasma background of bounded cylindrical geometry were studied. By employing the standard reductive perturbation technique and the quantum hydrodynamic model for the e-p fluid, the cylindrical Kadomtsev-Petviashvili (CKP) equation was derived for small, but finite, amplitude waves and was given the solitary wave solution for the parameters relevant to dense astrophysical objects such as white dwarf stars. By a suitable coordinate transformation, the CKP equation can be solved analytically. An analytical solution for magnetosonic solitons and periodic waves is presented. The numerical results reveal that the Bohm potential has a main effect on the periodic and solitary wave structures. By increasing the values of the plasma parameters, the amplitude of the solitary wave will be increased. The present study may be helpful in the understanding of nonlinear electromagnetic soliton waves propagating in both laboratory and astrophysical plasmas, and can help in providing good agreement between theoretical results and laboratory plasma experiments.

Co-Simulation for Advanced Process Design and Optimization

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

Stephen E. Zitney

2009-01-01

Meeting the increasing demand for clean, affordable, and secure energy is arguably the most important challenge facing the world today. Fossil fuels can play a central role in a portfolio of carbon-neutral energy options provided CO{sub 2} emissions can be dramatically reduced by capturing CO{sub 2} and storing it safely and effectively. Fossil energy industry faces the challenge of meeting aggressive design goals for next-generation power plants with CCS. Process designs will involve large, highly-integrated, and multipurpose systems with advanced equipment items with complex geometries and multiphysics. APECS is enabling software to facilitate effective integration, solution, and analysis of high-fidelitymore » process/equipment (CFD) co-simulations. APECS helps to optimize fluid flow and related phenomena that impact overall power plant performance. APECS offers many advanced capabilities including ROMs, design optimization, parallel execution, stochastic analysis, and virtual plant co-simulations. NETL and its collaborative R&D partners are using APECS to reduce the time, cost, and technical risk of developing high-efficiency, zero-emission power plants with CCS.« less

A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects.

PubMed

Etienne, Thibaud; Very, Thibaut; Perpète, Eric A; Monari, Antonio; Assfeld, Xavier

2013-05-02

We present a time-dependent density functional theory computation of the absorption spectra of one β-carboline system: the harmane molecule in its neutral and cationic forms. The spectra are computed in aqueous solution. The interaction of cationic harmane with DNA is also studied. In particular, the use of hybrid quantum mechanics/molecular mechanics methods is discussed, together with its coupling to a molecular dynamics strategy to take into account dynamic effects of the environment and the vibrational degrees of freedom of the chromophore. Different levels of treatment of the environment are addressed starting from purely mechanical embedding to electrostatic and polarizable embedding. We show that a static description of the spectrum based on equilibrium geometry only is unable to give a correct agreement with experimental results, and dynamic effects need to be taken into account. The presence of two stable noncovalent interaction modes between harmane and DNA is also presented, as well as the associated absorption spectrum of harmane cation.

Instability behaviour of cosmic gravito-coupled correlative complex bi-fluidic admixture

NASA Astrophysics Data System (ADS)

Das, Papari; Karmakar, Pralay Kumar

2017-10-01

The gravitational instability of an unbounded infinitely extended composite gravitating cloud system composed of gravito-coupled neutral gaseous fluid (NGF) and dark matter fluid (DMF) is theoretically investigated in a classical framework. It is based on a spatially-flat geometry approximation (1D, sheet-like, boundless) at the backdrop that the radius of curvature of the gravito-confined bi-fluidic-boundary is much larger than all the hydro-characteristic scale lengths of interest. The relevant collective correlative dynamics, via the lowest-order mnemonic viscoelasticity, is mooted. We apply a standard formalism of normal mode analysis to yield a unique brand of generalized quadratic dispersion relation having variable multi-parametric coefficients dependent on the diversified equilibrium properties. It is parametrically seen that the DMF flow speed and the DMF viscoelasticity introduce stabilizing effects against the composite cloud collapse. The instability physiognomies, as specialized extreme corollaries, are in good accord with the previously reported predictions. The analysis may be widely useful to see the gravito-thermally coupled wave dynamics leading to the formation of large-scale hierarchical non-homologous structures in dark-matter-dominated dwarf galaxies.

Co(II), Ni(II) and Cu(II) complexes of methyl-5-(Phenylthio) benzimidazole-2-carbamate: Molecular structures, spectral and DFT calculations

NASA Astrophysics Data System (ADS)

Mansour, Ahmed M.; El Bakry, Eslam M.; Abdel-Ghani, Nour T.

2016-05-01

[Co(FBZ)2(H2O)]·2NO3·0.5H2O (1), [Ni(FBZ)2X2]·zH2O (X = Cl​-, z = 0.5 (2) and X = CH3COO-, z = 1 (3)) and [Cu(FBZ)2(H2O) (NO3)]·NO3·1.5H2O (4) (FBZ = methyl-5-(Phenylthio) benzimidazole-2-carbamate; Fenbendazole) complexes were synthesized and characterized by elemental analysis, thermal, IR, EPR, UV-Vis, magnetic and conductance measurements. Geometry optimization, molecular electrostatic potential maps and natural bond orbital analysis were carried out at DFT/B3LYP/6-31G∗ level of theory. FBZ behaves as a neutral bidentate ligand via the pyridine-type nitrogen of the benzimidazole moiety and the carbamate group. Three-step ionization with pKa values of 3.38, 4.06 and 10.07 were reported for FBZ. The coordination of FBZ to the metal ions led to an increase in the antibacterial activity against the tested Staphylococcus aureus and Escherichia coli bacteria.

Daubechies wavelets for linear scaling density functional theory.

PubMed

Mohr, Stephan; Ratcliff, Laura E; Boulanger, Paul; Genovese, Luigi; Caliste, Damien; Deutsch, Thierry; Goedecker, Stefan

2014-05-28

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized adaptively contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground state energies and the forces acting on the ions can be calculated in this basis with the same accuracy as if they were calculated directly in a Daubechies wavelets basis, provided that the amplitude of these adaptively contracted basis functions is sufficiently small on the surface of the localization region, which is guaranteed by the optimization procedure described in this work. This approach reduces the computational costs of density functional theory calculations, and can be combined with sparse matrix algebra to obtain linear scaling with respect to the number of electrons in the system. Calculations on systems of 10,000 atoms or more thus become feasible in a systematic basis set with moderate computational resources. Further computational savings can be achieved by exploiting the similarity of the adaptively contracted basis functions for closely related environments, e.g., in geometry optimizations or combined calculations of neutral and charged systems.

Synthesis of Diamond-Like Carbon Films on Planar and Non-Planar Geometries by the Atmospheric Pressure Plasma Chemical Vapor Deposition Method

NASA Astrophysics Data System (ADS)

Noborisaka, Mayui; Hirako, Tomoaki; Shirakura, Akira; Watanabe, Toshiyuki; Morikawa, Masashi; Seki, Masaki; Suzuki, Tetsuya

2012-09-01

Diamond-like carbon (DLC) films were synthesized by the dielectric barrier discharge-based plasma deposition at atmospheric pressure and their hardness and gas barrier properties were measured. A decrease in size of grains and heating substrate temperature improved nano-hardness up to 3.3 GPa. The gas barrier properties of DLC-coated poly(ethylene terephthalate) (PET) sheets were obtained by 3-5 times of non-coated PET with approximately 0.5 µm in film thickness. The high-gas-barrier DLC films deposited on PET sheets are expected to wrap elevated bridge of the super express and prevent them from neutralization of concrete. We also deposited DLC films inside PET bottles by the microwave surface-wave plasma chemical vapor deposition (CVD) method at near-atmospheric pressure. Under atmospheric pressure, the films were coated uniformly inside the PET bottles, but did not show high gas barrier properties. In this paper, we summarize recent progress of DLC films synthesized at atmospheric pressure with the aimed of food packaging and concrete pillar.

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

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

Tiago, Murilo L; Kent, Paul R; Hood, Randolph Q.

2008-01-01

We use first-principles many-body theories to investigate the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80. Properties are calculated via the GW-Bethe-Salpeter Equation (GW-BSE) and diffusion Quantum Monte Carlo (QMC) methods. At a lower level of theoretical complexity, we also calculate these properties using static and time-dependent density-functional theory. We critically compare these theories and assess their accuracy against available experimental data. The first ionization potentials are consistently well reproduced and are similar for all the fullerenes and methods studied. The electron affinities and first triplet excitation energies show substantial method and geometry dependence.more » Compared to available experiment, GW-BSE underestimates excitation energies by approximately 0.3 eV while QMC overestimates them by approximately 0.5 eV. We show the GW-BSE errors result primarily from a systematic overestimation of the electron affinities, while the QMC errors likely result from nodal error in both ground and excited state calculations.« less

Etch Profile Simulation Using Level Set Methods

NASA Technical Reports Server (NTRS)

Hwang, Helen H.; Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

1997-01-01

Etching and deposition of materials are critical steps in semiconductor processing for device manufacturing. Both etching and deposition may have isotropic and anisotropic components, due to directional sputtering and redeposition of materials, for example. Previous attempts at modeling profile evolution have used so-called "string theory" to simulate the moving solid-gas interface between the semiconductor and the plasma. One complication of this method is that extensive de-looping schemes are required at the profile corners. We will present a 2D profile evolution simulation using level set theory to model the surface. (1) By embedding the location of the interface in a field variable, the need for de-looping schemes is eliminated and profile corners are more accurately modeled. This level set profile evolution model will calculate both isotropic and anisotropic etch and deposition rates of a substrate in low pressure (10s mTorr) plasmas, considering the incident ion energy angular distribution functions and neutral fluxes. We will present etching profiles of Si substrates in Ar/Cl2 discharges for various incident ion energies and trench geometries.

Flow and Pollutant Transport in Urban Street Canyons of Different Aspect Ratios with Ground Heating: Large-Eddy Simulation

NASA Astrophysics Data System (ADS)

Li, Xian-Xiang; Britter, Rex E.; Norford, Leslie K.; Koh, Tieh-Yong; Entekhabi, Dara

2012-02-01

A validated large-eddy simulation model was employed to study the effect of the aspect ratio and ground heating on the flow and pollutant dispersion in urban street canyons. Three ground-heating intensities (neutral, weak and strong) were imposed in street canyons of aspect ratio 1, 2, and 0.5. The detailed patterns of flow, turbulence, temperature and pollutant transport were analyzed and compared. Significant changes of flow and scalar patterns were caused by ground heating in the street canyon of aspect ratio 2 and 0.5, while only the street canyon of aspect ratio 0.5 showed a change in flow regime (from wake interference flow to skimming flow). The street canyon of aspect ratio 1 does not show any significant change in the flow field. Ground heating generated strong mixing of heat and pollutant; the normalized temperature inside street canyons was approximately spatially uniform and somewhat insensitive to the aspect ratio and heating intensity. This study helps elucidate the combined effects of urban geometry and thermal stratification on the urban canyon flow and pollutant dispersion.

A simple model for metal cation-phosphate interactions in nucleic acids in the gas phase: alkali metal cations and trimethyl phosphate.

PubMed

Ruan, Chunhai; Huang, Hai; Rodgers, M T

2008-02-01

Threshold collision-induced dissociation techniques are employed to determine the bond dissociation energies (BDEs) of complexes of alkali metal cations to trimethyl phosphate, TMP. Endothermic loss of the intact TMP ligand is the only dissociation pathway observed for all complexes. Theoretical calculations at the B3LYP/6-31G* level of theory are used to determine the structures, vibrational frequencies, and rotational constants of neutral TMP and the M+(TMP) complexes. Theoretical BDEs are determined from single point energy calculations at the B3LYP/6-311+G(2d,2p) level using the B3LYP/6-31G* optimized geometries. The agreement between theory and experiment is reasonably good for all complexes except Li+(TMP). The absolute M+-(TMP) BDEs are found to decrease monotonically as the size of the alkali metal cation increases. No activated dissociation was observed for alkali metal cation binding to TMP. The binding of alkali metal cations to TMP is compared with that to acetone and methanol.

Exciton–polaritons in van der Waals heterostructures embedded in tunable microcavities

PubMed Central

Dufferwiel, S.; Schwarz, S.; Withers, F.; Trichet, A. A. P.; Li, F.; Sich, M.; Del Pozo-Zamudio, O.; Clark, C.; Nalitov, A.; Solnyshkov, D. D.; Malpuech, G.; Novoselov, K. S.; Smith, J. M.; Skolnick, M. S.; Krizhanovskii, D. N.; Tartakovskii, A. I.

2015-01-01

Layered materials can be assembled vertically to fabricate a new class of van der Waals heterostructures a few atomic layers thick, compatible with a wide range of substrates and optoelectronic device geometries, enabling new strategies for control of light–matter coupling. Here, we incorporate molybdenum diselenide/hexagonal boron nitride (MoSe2/hBN) quantum wells in a tunable optical microcavity. Part-light–part-matter polariton eigenstates are observed as a result of the strong coupling between MoSe2 excitons and cavity photons, evidenced from a clear anticrossing between the neutral exciton and the cavity modes with a splitting of 20 meV for a single MoSe2 monolayer, enhanced to 29 meV in MoSe2/hBN/MoSe2 double-quantum wells. The splitting at resonance provides an estimate of the exciton radiative lifetime of 0.4 ps. Our results pave the way for room-temperature polaritonic devices based on multiple-quantum-well van der Waals heterostructures, where polariton condensation and electrical polariton injection through the incorporation of graphene contacts may be realized. PMID:26446783

An application protocol for CAD to CAD transfer of electronic information

NASA Technical Reports Server (NTRS)

Azu, Charles C., Jr.

1993-01-01

The exchange of Computer Aided Design (CAD) information between dissimilar CAD systems is a problem. This is especially true for transferring electronics CAD information such as multi-chip module (MCM), hybrid microcircuit assembly (HMA), and printed circuit board (PCB) designs. Currently, there exists several neutral data formats for transferring electronics CAD information. These include IGES, EDIF, and DXF formats. All these formats have limitations for use in exchanging electronic data. In an attempt to overcome these limitations, the Navy's MicroCIM program implemented a project to transfer hybrid microcircuit design information between dissimilar CAD systems. The IGES (Initial Graphics Exchange Specification) format is used since it is well established within the CAD industry. The goal of the project is to have a complete transfer of microelectronic CAD information, using IGES, without any data loss. An Application Protocol (AP) is being developed to specify how hybrid microcircuit CAD information will be represented by IGES entity constructs. The AP defines which IGES data items are appropriate for describing HMA geometry, connectivity, and processing as well as HMA material characteristics.

Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,−1) in the gas phase

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

Yaghlane, Saida Ben; Cotton, C. Eric; Francisco, Joseph S., E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr

2013-11-07

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = −1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality.more » By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup −1} above the minima of the corresponding PESs.« less

Performance modelling of plasma microthruster nozzles in vacuum

NASA Astrophysics Data System (ADS)

Ho, Teck Seng; Charles, Christine; Boswell, Rod

2018-05-01

Computational fluid dynamics and plasma simulations of three geometrical variations of the Pocket Rocket radiofrequency plasma electrothermal microthruster are conducted, comparing pulsed plasma to steady state cold gas operation. While numerical limitations prevent plasma modelling in a vacuum environment, results may be obtained by extrapolating from plasma simulations performed in a pressurised environment, using the performance delta from cold gas simulations performed in both environments. Slip regime boundary layer effects are significant at these operating conditions. The present investigation targets a power budget of ˜10 W for applications on CubeSats. During plasma operation, the thrust force increases by ˜30% with a power efficiency of ˜30 μNW-1. These performance metrics represent instantaneous or pulsed operation and will increase over time as the discharge chamber attains thermal equilibrium with the heated propellant. Additionally, the sculpted nozzle geometry achieves plasma confinement facilitated by the formation of a plasma sheath at the nozzle throat, and fast recombination ensures a neutral exhaust plume that avoids the contamination of solar panels and interference with externally mounted instruments.

Molecular Modelling of the H2 -Adsorptive Properties of Tetrazolate-Based Metal-Organic Frameworks: From the Cluster Approach to Periodic Simulations.

PubMed

Brea, Oriana; Luna, Alberto; Díaz, Cristina; Corral, Inés

2018-06-05

Hydrogen has been proposed as a long-term non-fossil fuel to be used in a future ideal carbon-neutral energetic economy. However, its low volumetric energy density hinders its storage and transportation. Metal-organic frameworks (MOFs) represent very promising materials for this purpose due to their very extended surface areas. Azolates, in particular tetrazolates, are - together with carboxylate functionalities - very common organic linkers connecting metallic secondary building units in MOFs. This study addresses, from a theoretical perspective, the H 2 adsorptive properties of tetrazolate linkers at the molecular level, following a size-progressive approach. Specifically, we have investigated how the physisorption energies and geometries are affected when changing the environment of the linker by considering the azolates in the gas phase, immersed in a finite cluster, or being part of an infinite extended crystal material. Furthermore, we also study the H 2 adsorptive capacity of these linkers within the cluster model. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Vorticity generation and jetting caused by a laser-induced optical breakdown

NASA Astrophysics Data System (ADS)

Wang, Jonathan; Buchta, David; Freund, Jonathan

2017-11-01

A focused laser can cause optical breakdown of a gas that absorbs energy and can seed ignition. The local hydrodynamics are complex. The breakdown is observed to produce vorticity that subsequently collects into a jetting flow towards the laser source. The strength and the very direction of the jet is observed to be sensitive to the plasma kernel geometry. We use detailed numerical simulations to examine the short-time (< 1 μ s) dynamics leading to this vorticity and jetting. The simulation employs a two-temperature model, free-electron generation by multi-photon ionization, absorption of laser energy by inverse Bremsstrahlung, and 11 charged and neutral species for air. We quantify the early-time contributions of different thermodynamic and gas-dynamic effects to the baroclinic torque. It is found that the breakdown produces compression waves within the plasma kernel, and that the mismatch in their strengths precipitates the involution of the plasma remnants and yields the net vorticity that ultimately develops into the jet. We also quantify the temperature distribution and local strain rates and demonstrate their importance in seeding ignition in non-homogeneous hydrogen/air mixtures.

Detailed study of spontaneous rotation generation in diverted H-mode plasma using the full-f gyrokinetic code XGC1

NASA Astrophysics Data System (ADS)

Seo, Janghoon; Chang, C. S.; Ku, S.; Kwon, J. M.; Yoon, E. S.

2013-10-01

The Full-f gyrokinetic code XGC1 is used to study the details of toroidal momentum generation in H-mode plasma. Diverted DIII-D geometry is used, with Monte Carlo neutral particles that are recycled at the limiter wall. Nonlinear Coulomb collisions conserve particle, momentum, and energy. Gyrokinetic ions and adiabatic electrons are used in the present simulation to include the effects from ion gyrokinetic turbulence and neoclassical physics, under self-consistent radial electric field generation. Ion orbit loss physics is automatically included. Simulations show a strong co-Ip flow in the H-mode layer at outside midplane, similarly to the experimental observation from DIII-D and ASDEX-U. The co-Ip flow in the edge propagates inward into core. It is found that the strong co-Ip flow generation is mostly from neoclassical physics. On the other hand, the inward momentum transport is from turbulence physics, consistently with the theory of residual stress from symmetry breaking. Therefore, interaction between the neoclassical and turbulence physics is a key factor in the spontaneous momentum generation.

Extending a CAD-Based Cartesian Mesh Generator for the Lattice Boltzmann Method

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

Cantrell, J Nathan; Inclan, Eric J; Joshi, Abhijit S

2012-01-01

This paper describes the development of a custom preprocessor for the PaRAllel Thermal Hydraulics simulations using Advanced Mesoscopic methods (PRATHAM) code based on an open-source mesh generator, CartGen [1]. PRATHAM is a three-dimensional (3D) lattice Boltzmann method (LBM) based parallel flow simulation software currently under development at the Oak Ridge National Laboratory. The LBM algorithm in PRATHAM requires a uniform, coordinate system-aligned, non-body-fitted structured mesh for its computational domain. CartGen [1], which is a GNU-licensed open source code, already comes with some of the above needed functionalities. However, it needs to be further extended to fully support the LBM specificmore » preprocessing requirements. Therefore, CartGen is being modified to (i) be compiler independent while converting a neutral-format STL (Stereolithography) CAD geometry to a uniform structured Cartesian mesh, (ii) provide a mechanism for PRATHAM to import the mesh and identify the fluid/solid domains, and (iii) provide a mechanism to visually identify and tag the domain boundaries on which to apply different boundary conditions.« less

Exploration for the stabilities of CHN7 and CN7-: A theoretical study on the formation and dissociation mechanisms

NASA Astrophysics Data System (ADS)

Yu, Tao; Liu, Ying-Zhe; Lai, Wei-Peng

2018-03-01

CHN7 and CN7- are meta-stable species. In order to study on the relationship between thermodynamic and kinetic stabilities, the potential energy surfaces of CHN7 and CN7- were scanned at the B3LYP/aug-cc-pVDZ level. After the analysis of potential energy surfaces, the optimum pathways were got to conclude the dissociation and formation mechanisms. The dissociation barriers of 5-azido-1H-tetrazole and 5-azido-2H-tetrazole are about 150 kJ mol-1. They are sufficient to keep the two azidotetrazoles stable. The reaction between cyanogen azide and azide anion cannot produce azidotetrazolate anion, but produce the linear CN7- with a lower barrier. The reaction between cyanogen azide and hydrazoic acid preferentially produce 5-azido-1H-tetrazole. The decyclization barriers of 1H-tetrazolo[1,5-d]tetrazole and tetrazolo[1,5-d]tetrazolate anion are 44.7 and 81.6 kJ mol-1, respectively. The deprotoned anion is more available than the neutral compound. Heptaazacubane and heptaazacubanide anion with cubic geometries are highly unstable.

Neutral theory and the species abundance distribution: recent developments and prospects for unifying niche and neutral perspectives

PubMed Central

Matthews, Thomas J; Whittaker, Robert J

2014-01-01

Published in 2001, The Unified Neutral Theory of Biodiversity and Biogeography (UNTB) emphasizes the importance of stochastic processes in ecological community structure, and has challenged the traditional niche-based view of ecology. While neutral models have since been applied to a broad range of ecological and macroecological phenomena, the majority of research relating to neutral theory has focused exclusively on the species abundance distribution (SAD). Here, we synthesize the large body of work on neutral theory in the context of the species abundance distribution, with a particular focus on integrating ideas from neutral theory with traditional niche theory. First, we summarize the basic tenets of neutral theory; both in general and in the context of SADs. Second, we explore the issues associated with neutral theory and the SAD, such as complications with fitting and model comparison, the underlying assumptions of neutral models, and the difficultly of linking pattern to process. Third, we highlight the advances in understanding of SADs that have resulted from neutral theory and models. Finally, we focus consideration on recent developments aimed at unifying neutral- and niche-based approaches to ecology, with a particular emphasis on what this means for SAD theory, embracing, for instance, ideas of emergent neutrality and stochastic niche theory. We put forward the argument that the prospect of the unification of niche and neutral perspectives represents one of the most promising future avenues of neutral theory research. PMID:25360266

Neutral theory and the species abundance distribution: recent developments and prospects for unifying niche and neutral perspectives.

PubMed

Matthews, Thomas J; Whittaker, Robert J

2014-06-01

Published in 2001, The Unified Neutral Theory of Biodiversity and Biogeography (UNTB) emphasizes the importance of stochastic processes in ecological community structure, and has challenged the traditional niche-based view of ecology. While neutral models have since been applied to a broad range of ecological and macroecological phenomena, the majority of research relating to neutral theory has focused exclusively on the species abundance distribution (SAD). Here, we synthesize the large body of work on neutral theory in the context of the species abundance distribution, with a particular focus on integrating ideas from neutral theory with traditional niche theory. First, we summarize the basic tenets of neutral theory; both in general and in the context of SADs. Second, we explore the issues associated with neutral theory and the SAD, such as complications with fitting and model comparison, the underlying assumptions of neutral models, and the difficultly of linking pattern to process. Third, we highlight the advances in understanding of SADs that have resulted from neutral theory and models. Finally, we focus consideration on recent developments aimed at unifying neutral- and niche-based approaches to ecology, with a particular emphasis on what this means for SAD theory, embracing, for instance, ideas of emergent neutrality and stochastic niche theory. We put forward the argument that the prospect of the unification of niche and neutral perspectives represents one of the most promising future avenues of neutral theory research.

Rhenium(V) Oxo Complexes of Novel N(2)S(2) Dithiourea (DTU) Chelate Ligands: Synthesis and Structural Characterization.

PubMed

Lipowska, Malgorzata; Hayes, Brittany L.; Hansen, Lory; Taylor, Andrew; Marzilli, Luigi G.

1996-07-03

The compounds RNHC(=S)NH(CH(2))(n)()NHC(=S)NHR were prepared in a search for new, relatively small N(2)S(2) ligands. These dithiourea (DTU) ligands are the first chelates containing two potentially bidentate thiourea moieties. A one-step reaction of 1,3-diaminopropane (1) with aryl or alkyl isothiocyanates or of 1,2-diaminoethane (2) with phenyl isothiocyanate afforded the target ligands in excellent yields (95-98%). The Re(V)=O complexes of RNHC(=S)NH(CH(2))(3)NHC(=S)NHR ligands were obtained through ligand exchange reactions with Re(V) precursors. The chemistry required neither protection of the sulfur atoms for ligand synthesis nor deprotection prior to metal complexation. The structure of (1-phenyl-3-(3-phenylthioureido)propyl]thioureato)oxorhenium(V) (7a), determined by X-ray diffraction methods, revealed the expected pseudo-square-pyramidal geometry with an N(2)S(2) basal and an apical oxo donor set. Both coordinated N's (N(c)) were deprotonated. One uncoordinated N (N(u)) was deprotonated, producing a neutral complex containing an unexpected new type of dianionic, four-membered N,S chelate. In the crystal, the N(u) atoms, N(3)H and N(4), of one complex each formed an H-bond with N(4) and N(3)H, respectively, of a symmetry-related complex. The N(c)-C-S bond angles (106.1(6) and 101.5(6) degrees ) were severely distorted from the 120 degrees expected for an sp(2)-hybridized C. However, these small bite angles and the large N-Re-N bond angle (86.1(3) degrees ) allowed for the formation of two four-membered chelate rings with normal Re-N and Re-S bond distances. Attempts to prepare complexes with the PhNHC(=S)NH(CH(2))(2)NHC(=S)NHPh ligand were unsuccessful. These results suggest that a central five-membered chelate ring is too small to accommodate bidentate coordination of both thiourea moieties. NMR studies in methanol established that the neutral complex with one uncoordinated N deprotonated was the favored form in neutral and basic solutions. However, under acidic conditions, a cationic form with both uncoordinated N's protonated was favored.

Laser ablation-miniature mass spectrometer for elemental and isotopic analysis of rocks.

PubMed

Sinha, M P; Neidholdt, E L; Hurowitz, J; Sturhahn, W; Beard, B; Hecht, M H

2011-09-01

A laser ablation-miniature mass spectrometer (LA-MMS) for the chemical and isotopic measurement of rocks and minerals is described. In the LA-MMS method, neutral atoms ablated by a pulsed laser are led into an electron impact ionization source, where they are ionized by a 70 eV electron beam. This results in a secondary ion pulse typically 10-100 μs wide, compared to the original 5-10 ns laser pulse duration. Ions of different masses are then spatially dispersed along the focal plane of the magnetic sector of the miniature mass spectrometer (MMS) and measured in parallel by a modified CCD array detector capable of detecting ions directly. Compared to conventional scanning techniques, simultaneous measurement of the ion pulse along the focal plane effectively offers a 100% duty cycle over a wide mass range. LA-MMS offers a more quantitative assessment of elemental composition than techniques that detect ions directly generated by the ablation process because the latter can be strongly influenced by matrix effects that vary with the structure and geometry of the surface, the wavelength of the laser beam, and the not well characterized ionization efficiencies of the elements in the process. The above problems attendant to the direct ion analysis has been minimized in the LA-MMS by analyzing the ablated neutral species after their post-ionization by electron impaction. These neutral species are much more abundant than the directly ablated ions in the ablated vapor plume and are, therefore, expected to be characteristic of the chemical composition of the solid. Also, the electron impact ionization of elements is well studied and their ionization cross sections are known and easy to find in databases. Currently, the LA-MMS limit of detection is 0.4 wt.%. Here we describe LA-MMS elemental composition measurements of various minerals including microcline, lepidolite, anorthoclase, and USGS BCR-2G samples. The measurements of high precision isotopic ratios including (41)K/(39)K (0.077 ± 0.004) and (29)Si/(28)Si (0.052 ± 0.006) in these minerals by LA-MMS are also described. The LA-MMS has been developed as a prototype instrument system for space applications for geochemical and geochronological measurements on the surface of extraterrestrial bodies. © 2011 American Institute of Physics

AMS of an Analogue Non-Scale Model Simulating Diapiric Pluton Emplacement

NASA Astrophysics Data System (ADS)

Hrouda, F.; Kratinova, Z.; Zavada, P.; Schulmann, K.

2004-12-01

Development of magnetic fabric within a pluton during its diapiric ascent was investigated using an analogue non-scale model of plaster of Paris containing small amount of fine-grained (less than 0.09 mm) homogeneously mixed magnetite, with resulting bulk susceptibility being in the order of 10-3 [SI]. The apparatus for this modelling consists of a manual squeezer with calibrated spring and a perspex container. Stratified coloured to visualize internal flow geometries, weak plaster layer at the bottom of the container was forced to intrude overlying fine-grained (>0.017mm) sand through a hole in a board attached to the squeezer. A retarding compound was admixed into the plaster to postpone the solidification of plaster. After solidifying the model, small oriented cylindrical specimens (7 mm in diameter and 6 mm in height) were drilled and their anisotropy of magnetic susceptibility (AMS) was measured with the KLY-4S Kappabridge. The magnetic fabric in the margins of the vertical column of the diapir is characterized by high degree of AMS (P'=1.26-1.30), neutral to oblate AMS ellipsoid (T=0.2-0.6) and vertical magnetic lineations and foliations. In the vent area, the degree of AMS is also high, but the AMS ellipsoid being strongly prolate (T= -1 to -0.8) with vertical magnetic lineations. In the interior of the plug above the vent zone, abrupt transition into horizontal lineations and foliations take place and the low degree of AMS (P'=1.05-1.10) marks the area where strongly prolate magnetic fabric is being gradually changed into the magnetic fabric characterized by neutral to oblate AMS ellipsoid. This type of magnetic fabric extends to the apical part of the body. In the extrusive portions of the diapir, oblate magnetic fabric increases in anisotropy (T=0.8-1, P'=1.26-1.29), while the front of the radial extrusion shows horizontal lineations parallel to the margin and neutral AMS ellipsoids (T=0.2-0.6,P'=1.23-1.26). This changeover of fabric thus indicates divergent flow in the radial extrusion. The development of AMS fabric is correlated with complex flow pattern indicated by coloured and originally horizontal plaster layers. Narrow shear zones in the margins of the plug indicate non-linear behavior of plaster during experiments.

Trigonal Mn3 and Co3 Clusters Supported by Weak-Field Ligands: A Structural, Spectroscopic, Magnetic, and Computational Investigation into the Correlation of Molecular and Electronic Structure

PubMed Central

Fout, Alison R.; Xiao, Dianne J.; Zhao, Qinliang; Harris, T. David; King, Evan R.; Eames, Emily V.; Zheng, Shao-Liang; Betley, Theodore A.

2012-01-01

Transamination of divalent transition metal starting materials (M2(N(SiMe3)2)4, M = Mn, Co) with hexadentate ligand platforms RLH6 (RLH6 = MeC(CH2NPh-o-NR)3 where R = H, Ph, Mes (Mes = Mesityl)) or H,CyLH6 = 1,3,5-C6H9(NHPh-o-NH2)3 with added pyridine or tertiary phosphine co-ligands afforded trinuclear complexes of the type (RL)Mn3(py)3 and (RL)Co3(PMe2R’)3 (R’ = Me, Ph). While the sterically less encumbered ligand varieties, HL or PhL, give rise to local square-pyramidal geometries at each of the bound metal atoms, with four anilides forming an equatorial plane and an exogenous pyridine or phosphine in the apical site, the mesityl-substituted ligand (MesL) engenders local tetrahedral coordination. Both the neutral Mn3 and Co3 clusters feature S = 1/2 ground states, as determined by dc magnetometry, 1H NMR spectroscopy, and low-temperature EPR spectroscopy. Within the Mn3 clusters, the long internuclear Mn–Mn separations suggest minimal direct metal-metal orbital overlap. Accordingly, fits to variable-temperature magnetic susceptibility data reveal the presence of weak antiferromagnetic superexchange interactions through the bridging anilide ligands with exchange couplings ranging from J = −16.8 to −42 cm−1. Conversely, the short Co–Co interatomic distances suggest a significant degree of direct metal-metal orbital overlap, akin to the related Fe3 clusters. With the Co3 series, the S = 1/2 ground state can be attributed to population of a single molecular orbital manifold that arises from mixing of the metal- and o-phenylenediamide (OPDA) ligand-based frontier orbitals. Chemical oxidation of the neutral Co3 clusters affords diamagnetic cationic clusters of the type [(RL)Co3(PMe2R)3]+. DFT calculations on the neutral (S = ½) and cationic (S = 0) Co3 clusters reveal that oxidation occurs at an oribital with contributions from both the Co3 core and OPDA subunits. The predicted bond elongations within the ligand OPDA units are corroborated by the ligand bond perturbations observed by X-ray crystallography. PMID:22991939

Spectroscopic Signatures and Structural Motifs of Dopamine: a Computational Study

NASA Astrophysics Data System (ADS)

Srivastava, Santosh Kumar; Singh, Vipin Bahadur

2016-06-01

Dopamine (DA) is an essential neurotransmitter in the central nervous system and it plays integral role in numerous brain functions including behaviour, cognition, emotion, working memory and associated learning. In the present work the conformational landscapes of neutral and protonated dopamine have been investigated in the gas phase and in aqueous solution by MP2 and DFT (M06-2X, ωB97X-D, B3LYP and B3LYP-D3) methods. Twenty lowest energy structures of neutral DA were subjected to geometry optimization and the gauche conformer, GIa, was found to be the lowest gas phase structure at the each level of theory in agreement with the experimental rotational spectroscopy. All folded gauche conformers (GI) where lone electron pair of the NH2 group is directed towards the π system of the aromatic ring ( 'non up' ) are found more stable in the gas phase. While in aqueous solution, all those gauche conformers (GII) where lone electron pair of the NH2 group is directed opposite from the π system of the aromatic ring ('up' structures) are stabilized significantly.Nine lowest energy structures, protonated at the amino group, are optimized at the same MP2/aug-cc-pVDZ level of theory. In the most stable gauche structures, g-1 and g+1, mainly electrostatic cation - π interaction is further stabilized by significant dispersion forces as predicted by the substantial differences between the DFT and dispersion corrected DFT-D3 calculations. In aqueous environment the intra-molecular cation- π distance in g-1 and g+1 isomers, slightly increases compared to the gas phase and the magnitude of the cation- π interaction is reduced relative to the gas phase, because solvation of the cation decreases its interaction energy with the π face of aromatic system. The IR intensity of the bound N-H+ stretching mode provides characteristic 'IR spectroscopic signatures' which can reflect the strength of cation- π interaction energy. The CC2 lowest lying S1 ( 1ππ* ) excited state of neutral dopamine is significantly red shifted upon protonation at amino site. E. Dragicevic, J. Schiemann and B. Liss, Neuroscience, 2015, 284, 798. Y. T. Chien et al. Science, 2010, 330, 1091. Cabezas etal., J. Phys. Chem. Lett. 2013, 4, 486.

Analysis of variola and vaccinia virus neutralization assays for smallpox vaccines.

PubMed

Hughes, Christine M; Newman, Frances K; Davidson, Whitni B; Olson, Victoria A; Smith, Scott K; Holman, Robert C; Yan, Lihan; Frey, Sharon E; Belshe, Robert B; Karem, Kevin L; Damon, Inger K

2012-07-01

Possible smallpox reemergence drives research for third-generation vaccines that effectively neutralize variola virus. A comparison of neutralization assays using different substrates, variola and vaccinia (Dryvax and modified vaccinia Ankara [MVA]), showed significantly different 90% neutralization titers; Dryvax underestimated while MVA overestimated variola neutralization. Third-generation vaccines may rely upon neutralization as a correlate of protection.

Moldova Quo Vadis: Neutrality and European Integration? Problems of Policy

DTIC Science & Technology

2008-03-01

42 2. The End of the Cold War and a New Political Approach to Neutrality...relations, neutrality as a security strategy is approached and described in a number of different ways. The major schools of thought maintain...opposing approaches to the advantages and disadvantages of a neutrality posture, dividing scholars into neutrality realists and neutrality idealists

Implementation of a 3D halo neutral model in the TRANSP code and application to projected NSTX-U plasmas

NASA Astrophysics Data System (ADS)

Medley, S. S.; Liu, D.; Gorelenkova, M. V.; Heidbrink, W. W.; Stagner, L.

2016-02-01

A 3D halo neutral code developed at the Princeton Plasma Physics Laboratory and implemented for analysis using the TRANSP code is applied to projected National Spherical Torus eXperiment-Upgrade (NSTX-U plasmas). The legacy TRANSP code did not handle halo neutrals properly since they were distributed over the plasma volume rather than remaining in the vicinity of the neutral beam footprint as is actually the case. The 3D halo neutral code uses a ‘beam-in-a-box’ model that encompasses both injected beam neutrals and resulting halo neutrals. Upon deposition by charge exchange, a subset of the full, one-half and one-third beam energy components produce first generation halo neutrals that are tracked through successive generations until an ionization event occurs or the descendant halos exit the box. The 3D halo neutral model and neutral particle analyzer (NPA) simulator in the TRANSP code have been benchmarked with the Fast-Ion D-Alpha simulation (FIDAsim) code, which provides Monte Carlo simulations of beam neutral injection, attenuation, halo generation, halo spatial diffusion, and photoemission processes. When using the same atomic physics database, TRANSP and FIDAsim simulations achieve excellent agreement on the spatial profile and magnitude of beam and halo neutral densities and the NPA energy spectrum. The simulations show that the halo neutral density can be comparable to the beam neutral density. These halo neutrals can double the NPA flux, but they have minor effects on the NPA energy spectrum shape. The TRANSP and FIDAsim simulations also suggest that the magnitudes of beam and halo neutral densities are relatively sensitive to the choice of the atomic physics databases.

Implementation of a 3D halo neutral model in the TRANSP code and application to projected NSTX-U plasmas

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

Medley, S. S.; Liu, D.; Gorelenkova, M. V.

2016-01-12

A 3D halo neutral code developed at the Princeton Plasma Physics Laboratory and implemented for analysis using the TRANSP code is applied to projected National Spherical Torus eXperiment-Upgrade (NSTX-U plasmas). The legacy TRANSP code did not handle halo neutrals properly since they were distributed over the plasma volume rather than remaining in the vicinity of the neutral beam footprint as is actually the case. The 3D halo neutral code uses a 'beam-in-a-box' model that encompasses both injected beam neutrals and resulting halo neutrals. Upon deposition by charge exchange, a subset of the full, one-half and one-third beam energy components producemore » first generation halo neutrals that are tracked through successive generations until an ionization event occurs or the descendant halos exit the box. The 3D halo neutral model and neutral particle analyzer (NPA) simulator in the TRANSP code have been benchmarked with the Fast-Ion D-Alpha simulation (FIDAsim) code, which provides Monte Carlo simulations of beam neutral injection, attenuation, halo generation, halo spatial diffusion, and photoemission processes. When using the same atomic physics database, TRANSP and FIDAsim simulations achieve excellent agreement on the spatial profile and magnitude of beam and halo neutral densities and the NPA energy spectrum. The simulations show that the halo neutral density can be comparable to the beam neutral density. These halo neutrals can double the NPA flux, but they have minor effects on the NPA energy spectrum shape. The TRANSP and FIDAsim simulations also suggest that the magnitudes of beam and halo neutral densities are relatively sensitive to the choice of the atomic physics databases.« less

Cabri-Geometre: Does Dynamic Geometry Software (DGS) Change Geometry and Its Teaching and Learning?

ERIC Educational Resources Information Center

Straesser, Rudolf

2001-01-01

Discusses geometry and Dynamical Geometry Software (DGS). Analyses the way DGS-use influences traditional geometry. Highlights changes in the interactions between geometry, computers, and DGS and human users, focusing on changes in the teaching and learning of geometry. Concludes that DGS deeply changes geometry if it is taken as a human activity…

Three-dimensional modeling of the neutral gas depletion effect in a helicon discharge plasma

NASA Astrophysics Data System (ADS)

Kollasch, Jeffrey; Schmitz, Oliver; Norval, Ryan; Reiter, Detlev; Sovinec, Carl

2016-10-01

Helicon discharges provide an attractive radio-frequency driven regime for plasma, but neutral-particle dynamics present a challenge to extending performance. A neutral gas depletion effect occurs when neutrals in the plasma core are not replenished at a sufficient rate to sustain a higher plasma density. The Monte Carlo neutral particle tracking code EIRENE was setup for the MARIA helicon experiment at UW Madison to study its neutral particle dynamics. Prescribed plasma temperature and density profiles similar to those in the MARIA device are used in EIRENE to investigate the main causes of the neutral gas depletion effect. The most dominant plasma-neutral interactions are included so far, namely electron impact ionization of neutrals, charge exchange interactions of neutrals with plasma ions, and recycling at the wall. Parameter scans show how the neutral depletion effect depends on parameters such as Knudsen number, plasma density and temperature, and gas-surface interaction accommodation coefficients. Results are compared to similar analytic studies in the low Knudsen number limit. Plans to incorporate a similar Monte Carlo neutral model into a larger helicon modeling framework are discussed. This work is funded by the NSF CAREER Award PHY-1455210.

Neutralizer Characterization of a NEXT Multi-Thruster Array With Electrostatic Probes

NASA Technical Reports Server (NTRS)

Foster, John E.; Patterson, Michael; Pencil, Eric; McEwen, Heather; Diaz, Esther

2006-01-01

Neutralizers in a multi-thruster array configuration were characterized using conventional diagnostics such as peak-to-peak keeper oscillation amplitude as well as unconventional methods which featured the application of electrostatic probes. The response of the array local plasma environment to neutralizer flow rate changes were documented using Langmuir probes and retarding potential analyzers. Such characterization is necessary for system efficiency and stability optimization. Because the local plasma environment was measured in conjunction with the neutralizer characterization, particle fluxes at the array and thus array lifetime impacts associated with neutralizer operating mode could also be investigated. Neutralizer operating condition was documented for a number of multithruster array configurations ranging from three-engines, three-neutralizers to a single engine, one-neutralizer all as a function of neutralizer flow rate.

The Common Evolution of Geometry and Architecture from a Geodetic Point of View

NASA Astrophysics Data System (ADS)

Bellone, T.; Fiermonte, F.; Mussio, L.

2017-05-01

Throughout history the link between geometry and architecture has been strong and while architects have used mathematics to construct their buildings, geometry has always been the essential tool allowing them to choose spatial shapes which are aesthetically appropriate. Sometimes it is geometry which drives architectural choices, but at other times it is architectural innovation which facilitates the emergence of new ideas in geometry. Among the best known types of geometry (Euclidean, projective, analytical, Topology, descriptive, fractal,…) those most frequently employed in architectural design are: - Euclidean Geometry - Projective Geometry - The non-Euclidean geometries. Entire architectural periods are linked to specific types of geometry. Euclidean geometry, for example, was the basis for architectural styles from Antiquity through to the Romanesque period. Perspective and Projective geometry, for their part, were important from the Gothic period through the Renaissance and into the Baroque and Neo-classical eras, while non-Euclidean geometries characterize modern architecture.

Reactivity of molecular dioxygen towards a series of isostructural dichloroiron(III) complexes with tripodal tetraamine ligands: general access to mu-oxodiiron(III) complexes and effect of alpha-fluorination on the reaction kinetics.

PubMed

Thallaj, Nasser K; Rotthaus, Olaf; Benhamou, Leila; Humbert, Nicolas; Elhabiri, Mourad; Lachkar, Mohammed; Welter, Richard; Albrecht-Gary, Anne-Marie; Mandon, Dominique

2008-01-01

We have synthesized the mono, di-, and tri-alpha-fluoro ligands in the tris(2-pyridylmethyl)amine (TPA) series, namely, FTPA, F(2)TPA and F(3)TPA, respectively. Fluorination at the alpha-position of these nitrogen-containing tripods shifts the oxidation potential of the ligand by 45-70 mV per added fluorine atom. The crystal structures of the dichloroiron(II) complexes with FTPA and F(2)TPA reveal that the iron center lies in a distorted octahedral geometry comparable to that already found in TPAFeCl(2). All spectroscopic data indicate that the geometry is retained in solution. These three isostructural complexes all react with molecular dioxygen to yield stable mu-oxodiiron(III) complexes. Crystal structure analyses are reported for each of these three mu-oxo compounds. With TPA, a symmetrical structure is obtained for a dicationic compound with the tripod coordinated in the kappa(4)N coordination mode. With FTPA, the compound is a neutral mu-oxodiiron(III) complex with a kappa(3)N coordination mode of the ligand. Oxygenation of the F(2)TPA complex gave a neutral unsymmetrical compound, the structure of which is reminiscent of that already found with the trifluorinated ligand. On reduction, all mu-oxodiiron(III) complexes revert to the starting iron(II) species. The oxygenation reaction parallels the well-known formation of mu-oxo derivatives from dioxygen in the chemistry of porphyrins reported almost three decades ago. The striking feature of the series of iron(II) precursors is the effect of the ligand on the kinetics of oxygenation of the complexes. Whereas the parent complex undergoes 90 % conversion over 40 h, the monofluorinated ligand provides a complex that has fully reacted after 30 h, whereas the reaction time for the complex with the difluorinated ligand is only 10 h. Analysis of the spectroscopic data reveals that formation of the mu-oxo complexes proceeds in two distinct reversible kinetic steps with k(1) approximately 10 k(2). For TPAFeCl(2) and FTPAFeCl(2) only small variations in the k(1) and k(2) values are observed. By contrast, F(2)TPAFeCl(2) exhibits k(1) and k(2) values that are ten times higher. These differences in kinetics are interpreted in the light of structural and electronic effects, especially the Lewis acidity at the metal center. Our results suggest coordination of dioxygen as an initial step in the process leading to formation of mu-oxodiiron(III) compounds, by contrast with an unlikely outer-sphere reduction of dioxygen, which generally occurs at negative potentials.

Domed, 40-cm-Diameter Ion Optics for an Ion Thruster

NASA Technical Reports Server (NTRS)

Soulas, George C.; Haag, Thomas W.; Patterson, Michael J.

2006-01-01

Improved accelerator and screen grids for an ion accelerator have been designed and tested in a continuing effort to increase the sustainable power and thrust at the high end of the accelerator throttling range. The accelerator and screen grids are undergoing development for intended use as NASA s Evolutionary Xenon Thruster (NEXT) a spacecraft thruster that would have an input-power throttling range of 1.2 to 6.9 kW. The improved accelerator and screen grids could also be incorporated into ion accelerators used in such industrial processes as ion implantation and ion milling. NEXT is a successor to the NASA Solar Electric Propulsion Technology Application Readiness (NSTAR) thruster - a state-of-the-art ion thruster characterized by, among other things, a beam-extraction diameter of 28 cm, a span-to-gap ratio (defined as this diameter divided by the distance between the grids) of about 430, and a rated peak input power of 2.3 kW. To enable the NEXT thruster to operate at the required higher peak power, the beam-extraction diameter was increased to 40 cm almost doubling the beam-extraction area over that of NSTAR (see figure). The span-to-gap ratio was increased to 600 to enable throttling to the low end of the required input-power range. The geometry of the apertures in the grids was selected on the basis of experience in the use of grids of similar geometry in the NSTAR thruster. Characteristics of the aperture geometry include a high open-area fraction in the screen grid to reduce discharge losses and a low open-area fraction in the accelerator grid to reduce losses of electrically neutral gas atoms or molecules. The NEXT accelerator grid was made thicker than that of the NSTAR to make more material available for erosion, thereby increasing the service life and, hence, the total impulse. The NEXT grids are made of molybdenum, which was chosen because its combination of high strength and low thermal expansion helps to minimize thermally and inertially induced deflections of the grids. A secondary reason for choosing molybdenum is the availability of a large database for this material. To keep development costs low, the NEXT grids have been fabricated by the same techniques used to fabricate the NSTAR grids. In tests, the NEXT ion optics have been found to outperform the NSTAR ion optics, as expected.

Impact of neutral density fluctuations on gas puff imaging diagnostics

NASA Astrophysics Data System (ADS)

Wersal, C.; Ricci, P.

2017-11-01

A three-dimensional turbulence simulation of the SOL and edge regions of a toroidally limited tokamak is carried out. The simulation couples self-consistently the drift-reduced two-fluid Braginskii equations to a kinetic equation for neutral atoms. A diagnostic neutral gas puff on the low-field side midplane is included and the impact of neutral density fluctuations on D_α light emission investigated. We find that neutral density fluctuations affect the D_α emission. In particular, at a radial distance from the gas puff smaller than the neutral mean free path, neutral density fluctuations are anti-correlated with plasma density, electron temperature, and D_α fluctuations. It follows that the neutral fluctuations reduce the D_α emission in most of the observed region and, therefore, have to be taken into account when interpreting the amplitude of the D_α emission. On the other hand, higher order statistical moments (skewness, kurtosis) and turbulence characteristics (such as correlation length, or the autocorrelation time) are not significantly affected by the neutral fluctuations. At distances from the gas puff larger than the neutral mean free path, a non-local shadowing effect influences the neutral density fluctuations. There, the D_α fluctuations are correlated with the neutral density fluctuations, and the high-order statistical moments and measurements of other turbulence properties are strongly affected by the neutral density fluctuations.

Neutral-red reaction is related to virulence and cell wall methyl-branched lipids in Mycobacterium tuberculosis.

PubMed

Cardona, P-J; Soto, C Y; Martín, C; Giquel, B; Agustí, G; Andreu, Núria; Guirado, E; Sirakova, T; Kolattukudy, P; Julián, E; Luquin, M

2006-01-01

Searching for virulence marking tests for Mycobacterium tuberculosis, Dubos and Middlebrook reported in 1948 that in an alkaline aqueous solution of neutral-red, the cells of the virulent H37Rv M. tuberculosis strain fixed the dye and became red in color, whereas the cells of the avirulent H37Ra M. tuberculosis strain remained unstained. In the 1950 and 1960s, fresh isolates of M. tuberculosis were tested for this neutral-red cytochemical reaction and it was reported that they were neutral-red positive, whereas other mycobacteria of diverse environmental origins that were non-pathogenic for guinea pigs were neutral-red negative. However, neutral-red has not really been proven to be a virulence marker. To test if virulence is in fact correlated to neutral-red, we studied a clinical isolate of M. tuberculosis that was originally neutral-red positive but, after more than 1 year passing through culture mediums, turned neutral-red negative. We found that, in comparison to the original neutral-red positive strain, this neutral-red negative variant was attenuated in two murine models of experimental tuberculosis. Lipid analysis showed that this neutral-red negative natural mutant lost the capacity to synthesize pthiocerol dimycocerosates, a cell wall methyl-branched lipid that has been related to virulence in M. tuberculosis. We also studied the neutral-red of different gene-targeted M. tuberculosis mutants unable to produce pthiocerol dimycocerosates or other cell wall methyl-branched lipids such as sulfolipids, and polyacyltrehaloses. We found a negative neutral-red reaction in mutants that were deficient in more than one type of methyl-branched lipids. We conclude that neutral-red is indeed a marker of virulence and it indicates important perturbations in the external surface of M. tuberculosis cells.

Neutral particle beam intensity controller

DOEpatents

Dagenhart, W.K.

1984-05-29

The neutral beam intensity controller is based on selected magnetic defocusing of the ion beam prior to neutralization. The defocused portion of the beam is dumped onto a beam dump disposed perpendicular to the beam axis. Selective defocusing is accomplished by means of a magnetic field generator disposed about the neutralizer so that the field is transverse to the beam axis. The magnetic field intensity is varied to provide the selected partial beam defocusing of the ions prior to neutralization. The desired focused neutral beam portion passes along the beam path through a defining aperture in the beam dump, thereby controlling the desired fraction of neutral particles transmitted to a utilization device without altering the kinetic energy level of the desired neutral particle fraction. By proper selection of the magnetic field intensity, virtually zero through 100% intensity control of the neutral beam is achieved.

46 CFR 502.404 - Neutrals.

Code of Federal Regulations, 2010 CFR

2010-10-01

... resolution proceeding. A neutral shall have no official, financial, or personal conflict of interest with... Dispute Resolution § 502.404 Neutrals. (a) A neutral may be a permanent or temporary officer or employee... Maritime Commission Dispute Resolution Specialist will seek to provide a neutral in dispute resolution...

Unconscious Processing of Facial Expressions in Individuals with Internet Gaming Disorder.

PubMed

Peng, Xiaozhe; Cui, Fang; Wang, Ting; Jiao, Can

2017-01-01

Internet Gaming Disorder (IGD) is characterized by impairments in social communication and the avoidance of social contact. Facial expression processing is the basis of social communication. However, few studies have investigated how individuals with IGD process facial expressions, and whether they have deficits in emotional facial processing remains unclear. The aim of the present study was to explore these two issues by investigating the time course of emotional facial processing in individuals with IGD. A backward masking task was used to investigate the differences between individuals with IGD and normal controls (NC) in the processing of subliminally presented facial expressions (sad, happy, and neutral) with event-related potentials (ERPs). The behavioral results showed that individuals with IGD are slower than NC in response to both sad and neutral expressions in the sad-neutral context. The ERP results showed that individuals with IGD exhibit decreased amplitudes in ERP component N170 (an index of early face processing) in response to neutral expressions compared to happy expressions in the happy-neutral expressions context, which might be due to their expectancies for positive emotional content. The NC, on the other hand, exhibited comparable N170 amplitudes in response to both happy and neutral expressions in the happy-neutral expressions context, as well as sad and neutral expressions in the sad-neutral expressions context. Both individuals with IGD and NC showed comparable ERP amplitudes during the processing of sad expressions and neutral expressions. The present study revealed that individuals with IGD have different unconscious neutral facial processing patterns compared with normal individuals and suggested that individuals with IGD may expect more positive emotion in the happy-neutral expressions context. • The present study investigated whether the unconscious processing of facial expressions is influenced by excessive online gaming. A validated backward masking paradigm was used to investigate whether individuals with Internet Gaming Disorder (IGD) and normal controls (NC) exhibit different patterns in facial expression processing.• The results demonstrated that individuals with IGD respond differently to facial expressions compared with NC on a preattentive level. Behaviorally, individuals with IGD are slower than NC in response to both sad and neutral expressions in the sad-neutral context. The ERP results further showed (1) decreased amplitudes in the N170 component (an index of early face processing) in individuals with IGD when they process neutral expressions compared with happy expressions in the happy-neutral expressions context, whereas the NC exhibited comparable N170 amplitudes in response to these two expressions; (2) both the IGD and NC group demonstrated similar N170 amplitudes in response to sad and neutral faces in the sad-neutral expressions context.• The decreased amplitudes of N170 to neutral faces than happy faces in individuals with IGD might due to their less expectancies for neutral content in the happy-neutral expressions context, while individuals with IGD may have no different expectancies for neutral and sad faces in the sad-neutral expressions context.

46 CFR 111.05-27 - Grounded neutral alternating current systems.

Code of Federal Regulations, 2011 CFR

2011-10-01

... the ground connection, is able to withstand the maximum available fault current without damage, and... 46 Shipping 4 2011-10-01 2011-10-01 false Grounded neutral alternating current systems. 111.05-27... Grounded neutral alternating current systems. Grounded neutral and high-impedance grounded neutral...

46 CFR 111.05-27 - Grounded neutral alternating current systems.

Code of Federal Regulations, 2010 CFR

2010-10-01

... the ground connection, is able to withstand the maximum available fault current without damage, and... 46 Shipping 4 2010-10-01 2010-10-01 false Grounded neutral alternating current systems. 111.05-27... Grounded neutral alternating current systems. Grounded neutral and high-impedance grounded neutral...

The neural fate of neutral information in emotion-enhanced memory.

PubMed

Watts, Sarah; Buratto, Luciano G; Brotherhood, Emilie V; Barnacle, Gemma E; Schaefer, Alexandre

2014-07-01

In this study, we report evidence that neural activity reflecting the encoding of emotionally neutral information in memory is reduced when neutral and emotional stimuli are intermixed during encoding. Specifically, participants studied emotional and neutral pictures organized in mixed lists (in which emotional and neutral pictures were intermixed) or in pure lists (only-neutral or only-emotional pictures) and performed a recall test. To estimate encoding efficiency, we used the Dm effect, measured with event-related potentials. Recall for neutral items was lower in mixed compared to pure lists and posterior Dm activity for neutral items was reduced in mixed lists, whereas it remained robust in pure lists. These findings might be caused by an asymmetrical competition for attentional and working memory resources between emotional and neutral information, which could be a major determinant of emotional memory effects. Copyright © 2014 Society for Psychophysiological Research.

Association of X-ray arches with chromospheric neutral lines

NASA Technical Reports Server (NTRS)

Mcintosh, P. S.; Krieger, A. S.; Nolte, J. T.; Vaiana, G.

1976-01-01

Daily maps of magnetic neutral lines derived from H-alpha observations have been superimposed on solar X-ray images for the period from June 15 to 30, 1973. Nearly all X-ray-emitting structures consist of systems of arches covering chromospheric neutral lines. Areas of low emissivity, coronal holes, appear as the areas between arcades of arches. The presence of a coronal hole, therefore, is determined by the spacing between neutral lines and the scale of the arches over those neutral lines. X-ray emissivity on the solar disk extends from neutral lines in proportion to the vertical and horizontal scale of the arches over those neutral lines. Increasing scale of arches corresponds with increasing age of magnetic fields associated with the neutral line. All X-ray filament cavities coincided with neutral lines, but filaments appeared under cavities for only part of their length and for only a fraction of the disk passage.

Analysis of the Fc Gamma Receptor-Dependent Component of Neutralization Measured by Anthrax Toxin Neutralization Assays▿

PubMed Central

Verma, Anita; Ngundi, Miriam M.; Meade, Bruce D.; De Pascalis, Roberto; Elkins, Karen L.; Burns, Drusilla L.

2009-01-01

Anthrax toxin neutralization assays are used to measure functional antibody levels elicited by anthrax vaccines in both preclinical and clinical studies. In this study, we investigated the magnitude and molecular nature of Fc gamma (Fcγ) receptor-dependent toxin neutralization observed in commonly used forms of the anthrax toxin neutralization assay. Significantly more Fcγ receptor-dependent neutralization was observed in the J774A.1 cell-based assay than in the RAW 264.7 cell-based assay, a finding that could be due to the larger numbers of Fcγ receptors that we found on J774A.1 cells by using flow cytometry. Thus, the extent to which Fcγ receptor-dependent neutralization contributes to the total neutralization measured by the assay depends on the specific cell type utilized in the assay. Using Fcγ receptor blocking monoclonal antibodies, we found that at least three murine Fcγ receptor classes, IIB, III, and IV, can contribute to Fcγ receptor-dependent neutralization. When antibodies elicited by immunization of rabbits with protective-antigen-based anthrax vaccines were analyzed, we found that the magnitude of Fcγ receptor-dependent neutralization observed in the J774A.1 cell-based assay was dependent on the concentration of protective antigen utilized in the assay. Our results suggest that the characteristics of the antibodies analyzed in the assay (e.g., species of origin, isotype, and subclass), as well as the assay design (e.g., cell type and protective antigen concentration), could significantly influence the extent to which Fcγ receptor-dependent neutralization contributes to the total neutralization measured by anthrax toxin neutralization assays. These findings should be considered when interpreting anthrax toxin neutralization assay output. PMID:19656993

Neutral beam monitoring

DOEpatents

Fink, Joel H.

1981-08-18

Method and apparatus for monitoring characteristics of a high energy neutral beam. A neutral beam is generated by passing accelerated ions through a walled cell containing a low energy neutral gas, such that charge exchange neutralizes the high energy ion beam. The neutral beam is monitored by detecting the current flowing through the cell wall produced by low energy ions which drift to the wall after the charge exchange. By segmenting the wall into radial and longitudinal segments various beam conditions are further identified.

In vivo emergence of HIV-1 highly sensitive to neutralizing antibodies.

PubMed

Aasa-Chapman, Marlén M I; Cheney, Kelly M; Hué, Stéphane; Forsman, Anna; O'Farrell, Stephen; Pellegrino, Pierre; Williams, Ian; McKnight, Áine

2011-01-01

The rapid and continual viral escape from neutralizing antibodies is well documented in HIV-1 infection. Here we report in vivo emergence of viruses with heightened sensitivity to neutralizing antibodies, sometimes paralleling the development of neutralization escape. Sequential viral envs were amplified from seven HIV-1 infected men monitored from seroconversion up to 5 years after infection. Env-recombinant infectious molecular clones were generated and tested for coreceptor use, macrophage tropism and neutralization sensitivity to homologous and heterologous serum, soluble CD4 and monoclonal antibodies IgG1b12, 2G12 and 17b. We found that HIV-1 evolves sensitivity to contemporaneous neutralizing antibodies during infection. Neutralization sensitive viruses grow out even when potent autologous neutralizing antibodies are present in patient serum. Increased sensitivity to neutralization was associated with susceptibility of the CD4 binding site or epitopes induced after CD4 binding, and mediated by complex envelope determinants including V3 and V4 residues. The development of neutralization sensitive viruses occurred without clinical progression, coreceptor switch or change in tropism for primary macrophages. We propose that an interplay of selective forces for greater virus replication efficiency without the need to resist neutralizing antibodies in a compartment protected from immune surveillance may explain the temporal course described here for the in vivo emergence of HIV-1 isolates with high sensitivity to neutralizing antibodies.

Edge momentum transport by neutrals: an interpretive numerical framework

NASA Astrophysics Data System (ADS)

Omotani, J. T.; Newton, S. L.; Pusztai, I.; Viezzer, E.; Fülöp, T.; The ASDEX Upgrade Team

2017-06-01

Due to their high cross-field mobility, neutrals can contribute to momentum transport even at the low relative densities found inside the separatrix and they can generate intrinsic rotation. We use a charge-exchange dominated solution to the neutral kinetic equation, coupled to neoclassical ions, to evaluate the momentum transport due to neutrals. Numerical solutions to the drift-kinetic equation allow us to cover the full range of collisionality, including the intermediate levels typical of the tokamak edge. In the edge there are several processes likely to contribute to momentum transport in addition to neutrals. Therefore, we present here an interpretive framework that can evaluate the momentum transport through neutrals based on radial plasma profiles. We demonstrate its application by analysing the neutral angular momentum flux for an L-mode discharge in the ASDEX Upgrade tokamak. The magnitudes of the angular momentum fluxes we find here due to neutrals of 0.6-2 \\text{N} \\text{m} are comparable to the net torque on the plasma from neutral beam injection, indicating the importance of neutrals for rotation in the edge.

A numerical study of neutral-plasma interaction in magnetically confined plasmas

NASA Astrophysics Data System (ADS)

Taheri, S.; Shumlak, U.; King, J. R.

2017-10-01

Interactions between plasma and neutral species can have a large effect on the dynamic behavior of magnetically confined plasma devices, such as the edge region of tokamaks and the plasma formation of Z-pinches. The presence of neutrals can affect the stability of the pinch and change the dynamics of the pinch collapse, and they can lead to deposition of high energy particles on the first wall. However, plasma-neutral interactions can also have beneficial effects such as quenching the disruptions in tokamaks. In this research a reacting plasma-neutral model, which combines a magnetohydrodynamic (MHD) plasma model with a gas dynamic neutral fluid model, is used to study the interaction between plasma and neutral gas. Incorporating this model into NIMROD allows the study of electron-impact ionization, radiative recombination, and resonant charge-exchange in plasma-neutral systems. An accelerated plasma moving through a neutral gas background is modeled in both a parallel plate and a coaxial electrode configuration to explore the effect of neutral gas in pinch-like devices. This work is supported by a Grant from US DOE.

Reactions of l-ergothioneine and some other aminothiones with 2,2′- and 4,4′-dipyridyl disulphides and of l-ergothioneine with iodoacetamide. 2-Mercaptoimidazoles, 2- and 4-thiopyridones, thiourea and thioacetamide as highly reactive neutral sulphur nucleophiles

PubMed Central

Carlsson, Jan; Kierstan, Marek P. J.; Brocklehurst, Keith

1974-01-01

1. The reactions of 2,2′- and 4,4′-dipyridyl disulphide (2-Py–S–S–2-Py and 4-Py–S–S–4-Py) with l-ergothioneine (2-mercapto-l-histidine betaine), 2-mercaptoimidazole, 1-methyl-2-mercaptoimidazole, thiourea, thioacetamide, 2-thiopyridone (Py–2-SH) and 4-thiopyridone (Py–4-SH) were investigated spectrophotometrically in the pH range approx. 1–9. 2. These reactions involve two sequential reversible thiol–disulphide interchanges. 3. The reaction of l-ergothioneine with 2-Py–S–S–2-Py and/or with the l-ergothioneine–Py–2-SH mixed disulphide, both of which provide Py–2-SH, is characterized by at least three reactive protonic states. This provides definitive evidence that neutral l-ergothioneine is a reactive nucleophile, particularly towards the highly electrophilic protonated disulphides. 4. A similar situation appears to obtain in the reactions of l-ergothioneine and Py–2-SH with 4-Py–S–S–4-Py and in the reactions of the other 2-mercaptoimidazoles, thiourea and Py–4-SH with 2-Py–S–S–2-Py. The nucleophilic reactivity of Py–4-SH suggests that general base catalysis provided by the disulphide in a cyclic or quasi-cyclic transition state is not necessary to generate nucleophilic reactivity in the other amino-thiones whose geometry could permit such catalysis. 5. The existence of a positive deuterium isotope effect in the l-ergothioneine–2-Py–S–S–2-Py system at pH6–7 provides no evidence for general base catalysis but is in accord with a mechanism involving specific acid catalysis and post-transition-state proton transfer. 6. The pH-dependences of the overall equilibrium positions of the various thiol–disulphide interchanges are described. 7. Reaction of thioacetamide with a stoicheiometric quantity of 2-Py–S–S–2-Py at pH1 provides 2 molecules of Py–2-SH per molecule of thioacetamide and elemental sulphur; these findings can be accounted for by thiol–disulphide interchange to provide a thioacetamide–Py–2-SH mixed disulphide followed by fragmentation to provide CH3CN, S and Py–2-SH. 8. Provision of high reactivity in the neutral forms of the members of this series of sulphur nucleophiles by electron donation by the amino group is compared with the well known α effect that provides enhanced nucleophilicity in compounds containing an electronegative atom adjacent to the nucleophilic atom. 9. The decrease in the u.v. absorption of l-ergothioneine at 257nm consequent on transformation of its aminothione moiety into an S-alkyl-2-mercaptoimidazole moiety provides a convenient method of following the alkylation of l-ergothioneine by iodoacetamide. 10. The pH dependence of the extinction coefficient of l-ergothioneine at 257nm is described by ε257={8×103/(1+Ka/[H+]} +6×103m−1·cm−1 in which pKa=10.8. 11. In the pH range 3–11 the reaction is characterized by two reactive protonic states (X and XH). 12. The X state, reaction of the ionized 2-mercaptoimidazole moiety of the l-ergothioneine dianion with neutral iodoacetamide, is characterized by the second-order rate constant 4.0m−1·s−1 (25.0°C, I=0.05). The XH state, characterized by the second-order rate constant 0.03m−1·s−1, is interpreted as reaction of the thione form of the neutral 2-mercaptoimidazole moiety of the l-ergothioneine monoanion with neutral iodoacetamide. 13. The XH state of the alkylation reaction does not exhibit a deuterium isotope effect. PMID:4463944

Naturally selected hepatitis C virus polymorphisms confer broad neutralizing antibody resistance.

PubMed

Bailey, Justin R; Wasilewski, Lisa N; Snider, Anna E; El-Diwany, Ramy; Osburn, William O; Keck, Zhenyong; Foung, Steven K H; Ray, Stuart C

2015-01-01

For hepatitis C virus (HCV) and other highly variable viruses, broadly neutralizing mAbs are an important guide for vaccine development. The development of resistance to anti-HCV mAbs is poorly understood, in part due to a lack of neutralization testing against diverse, representative panels of HCV variants. Here, we developed a neutralization panel expressing diverse, naturally occurring HCV envelopes (E1E2s) and used this panel to characterize neutralizing breadth and resistance mechanisms of 18 previously described broadly neutralizing anti-HCV human mAbs. The observed mAb resistance could not be attributed to polymorphisms in E1E2 at known mAb-binding residues. Additionally, hierarchical clustering analysis of neutralization resistance patterns revealed relationships between mAbs that were not predicted by prior epitope mapping, identifying 3 distinct neutralization clusters. Using this clustering analysis and envelope sequence data, we identified polymorphisms in E2 that confer resistance to multiple broadly neutralizing mAbs. These polymorphisms, which are not at mAb contact residues, also conferred resistance to neutralization by plasma from HCV-infected subjects. Together, our method of neutralization clustering with sequence analysis reveals that polymorphisms at noncontact residues may be a major immune evasion mechanism for HCV, facilitating viral persistence and presenting a challenge for HCV vaccine development.

Evaluation of a cone beam computed tomography geometry for image guided small animal irradiation.

PubMed

Yang, Yidong; Armour, Michael; Wang, Ken Kang-Hsin; Gandhi, Nishant; Iordachita, Iulian; Siewerdsen, Jeffrey; Wong, John

2015-07-07

The conventional imaging geometry for small animal cone beam computed tomography (CBCT) is that a detector panel rotates around the head-to-tail axis of an imaged animal ('tubular' geometry). Another unusual but possible imaging geometry is that the detector panel rotates around the anterior-to-posterior axis of the animal ('pancake' geometry). The small animal radiation research platform developed at Johns Hopkins University employs the pancake geometry where a prone-positioned animal is rotated horizontally between an x-ray source and detector panel. This study is to assess the CBCT image quality in the pancake geometry and investigate potential methods for improvement. We compared CBCT images acquired in the pancake geometry with those acquired in the tubular geometry when the phantom/animal was placed upright simulating the conventional CBCT geometry. Results showed signal-to-noise and contrast-to-noise ratios in the pancake geometry were reduced in comparison to the tubular geometry at the same dose level. But the overall spatial resolution within the transverse plane of the imaged cylinder/animal was better in the pancake geometry. A modest exposure increase to two folds in the pancake geometry can improve image quality to a level close to the tubular geometry. Image quality can also be improved by inclining the animal, which reduces streak artifacts caused by bony structures. The major factor resulting in the inferior image quality in the pancake geometry is the elevated beam attenuation along the long axis of the phantom/animal and consequently increased scatter-to-primary ratio in that orientation. Not withstanding, the image quality in the pancake-geometry CBCT is adequate to support image guided animal positioning, while providing unique advantages of non-coplanar and multiple mice irradiation. This study also provides useful knowledge about the image quality in the two very different imaging geometries, i.e. pancake and tubular geometry, respectively.

Evaluation of a Cone Beam Computed Tomography Geometry for Image Guided Small Animal Irradiation

PubMed Central

Yang, Yidong; Armour, Michael; Wang, Ken Kang-Hsin; Gandhi, Nishant; Iordachita, Iulian; Siewerdsen, Jeffrey; Wong, John

2015-01-01

The conventional imaging geometry for small animal cone beam computed tomography (CBCT) is that a detector panel rotates around the head-to-tail axis of an imaged animal (“tubular” geometry). Another unusual but possible imaging geometry is that the detector panel rotates around the anterior-to-posterior axis of the animal (“pancake” geometry). The small animal radiation research platform (SARRP) developed at Johns Hopkins University employs the pancake geometry where a prone-positioned animal is rotated horizontally between an x-ray source and detector panel. This study is to assess the CBCT image quality in the pancake geometry and investigate potential methods for improvement. We compared CBCT images acquired in the pancake geometry with those acquired in the tubular geometry when the phantom/animal was placed upright simulating the conventional CBCT geometry. Results showed signal-to-noise and contrast-to-noise ratios in the pancake geometry were reduced in comparison to the tubular geometry at the same dose level. But the overall spatial resolution within the transverse plane of the imaged cylinder/animal was better in the pancake geometry. A modest exposure increase to two folds in the pancake geometry can improve image quality to a level close to the tubular geometry. Image quality can also be improved by inclining the animal, which reduces streak artifacts caused by bony structures. The major factor resulting in the inferior image quality in the pancake geometry is the elevated beam attenuation along the long axis of the phantom/animal and consequently increased scatter-to-primary ratio in that orientation. Notwithstanding, the image quality in the pancake-geometry CBCT is adequate to support image guided animal positioning, while providing unique advantages of non-coplanar and multiple mice irradiation. This study also provides useful knowledge about the image quality in the two very different imaging geometries, i.e., pancake and tubular geometry, respectively. PMID:26083659

Increased frequencies of CD8+CD57+ T cells are associated with antibody neutralization breadth against HIV in viraemic controllers

PubMed Central

Palmer, Christine D; Romero-Tejeda, Marisol; Scully, Eileen P; Lockhart, Ainsley; Seaman, Michael S; Goldenthal, Ariel; Piechocka-Trocha, Alicja; Walker, Bruce D; Chibnik, Lori B; Jost, Stephanie; Porichis, Filippos

2016-01-01

Introduction An effective prophylactic vaccine against HIV will need to elicit antibody responses capable of recognizing and neutralizing rapidly evolving antigenic regions. The immunologic milieu associated with development of neutralizing antibody breadth remains to be fully defined. In this study, we sought to identify immunological signatures associated with neutralization breadth in HIV controllers. We applied an immune monitoring approach to analyze markers of T cell and myeloid cell activation by flow cytometry, comparing broad neutralizers with low- and non-neutralizers using multivariate and univariate analyses. Methods Antibody neutralization breadth was determined, and cryopreserved peripheral blood mononuclear cells were stained for T cell and myeloid cell activation markers. Subjects were grouped according to neutralization breadth, and T cell and myeloid cell activation was analyzed by partial least squares discriminant analysis to determine immune signatures associated with high neutralization breadth. Results We show that neutralization breadth in HIV viraemic controllers (VC) was strongly associated with increased frequencies of CD8+CD57+ T cells and that this association was independent of viral load, CD4 count and time since HIV diagnosis. Conclusions Our data show elevated frequencies of CD8+CD57+ T cells in VC who develop neutralization breadth against HIV. This immune signature could serve as a potential biomarker of neutralization breadth and should be further investigated in other HIV-positive cohorts and in HIV vaccine trials. PMID:27938646

On becoming neutral: effects of experimental neutralizing reconsidered.

PubMed

van den Hout, M; van Pol, M; Peters, M

2001-12-01

Behaviour Research and Therapy 34 (1996) 889-898 found that writing out a negative thought produced anxiety and an urge to neutralize the thought, that instructing participants to neutralize the thought reduced anxiety/neutralization urge in the short run (i.e. within 2 min), but that in the control group 20 min without instruction was attended by the same reduction in anxiety/urge to neutralize ("natural decay"). The observations were made with pariticipants who scored high on "thought action fusion" and the experiment was set up as exerimental model of obsessions. We repeated the study with participants that were not selected on thought action fusion. All the findings reported by Behaviour Research and Therapy 34 (1996) 889-898 were replicated. Correlational analysis indicated that the strength of the effect was not related to scores on scales measuring "thought action fusion". Behaviour Research and Therapy 34 (1996) 889-898 did not assess whether non-neutralizing was followed by immediate reductions in distress. We did assess this and found that the larger part of the immediate reduction of distress after neutralization also occurs when no neutralization instruction is given. The effects of neutralization instructions in the present type of experiment are considerably less powerful than suggested earlier.

Neutral beamline with ion energy recovery based on magnetic blocking of electrons

DOEpatents

Stirling, W.L.

1980-07-01

A neutral beamline generator with energy recovery of the full-energy ion component of the beam based on magnetic blocking of electrons is provided. Ions from a positive ion source are accelerated to the desired beam energy from a slightly positive potential level with respect to ground through a neutralizer cell by means of a negative acceleration voltage. The unneutralized full-energy ion component of the beam exiting the neutralizer are retarded and slightly deflected and the elecrons in the neutralizer are blocked by a magnetic field generated transverse to the beamline. An electron collector in the form of a coaxial cylinder surrounding and protruding axial a few centimeters beyond the neutralizer exit terminates the electrons which exit the neutralizer in an E x B drift to the collector when the collector is biased a few hundred volts positive with respect to the neutralizer voltage. The neutralizer is operated at the negative acceleration voltage. The neutralizer is operated at the negative acceleration voltage, and the deflected full energy ions are decelerated and the charge collected at ground potential thereby expending none of their energy received from the acceleration power supply.

Students Discovering Spherical Geometry Using Dynamic Geometry Software

ERIC Educational Resources Information Center

Guven, Bulent; Karatas, Ilhan

2009-01-01

Dynamic geometry software (DGS) such as Cabri and Geometers' Sketchpad has been regularly used worldwide for teaching and learning Euclidean geometry for a long time. The DGS with its inductive nature allows students to learn Euclidean geometry via explorations. However, with respect to non-Euclidean geometries, do we need to introduce them to…

[Induce of laccase from Trametes gallica and its degradation on neutral dyes and organophosphorus pesticides].

PubMed

Jing, De-Jun; Huang, Jian-Bo; Yang, Zhou-Ping; Hu, Rong; Cheng, Zi-Zhang; Huang, Qian-Ming

2011-12-01

The characteristics of the induction of laccase in Trametes gallica under different initial cultural pH, incubation time by different inducers were discussed, as well as the effects of temperature, pH and time on laccase degradation of six dyes and four organophosphors. The results showed that RB-bright blue, ABTS and o-toluidine affected the production of laccase at different levels, and ABTS was the best inductive agent in our test conditions, whose optimal initial pH and incubation time were 4.0 and 13 days, respectively. The appropriate reaction temperature of the laccase produced was 38 degrees C, and it got a good stability, for it could retain 78.6% of the enzyme activity after 20 min holding at 40 degrees C. Mediated by ABTS, the optimal temperature for laccase to degrade the six types of neutral dyes could be divided into two cases, that was 30 degrees C (neutral black, neutral bordeaux, neutral pink, methyl orange) and 60 degrees C (neutral dark yellow, cresol red), the optimal pH were 6.0 (neutral black), 2.0 (neutral bordeaux, neutral pink) and 4.0 (methyl orange, neutral dark yellow, cresol red), respectively, while the optimal times separately were 6 h (methyl orange, neutral dark yellow, cresol red), 12 h (neutral pink) and 24 h (neutral bordeaux). And using the same inductive agent, the best temperature for laccase to degrade dimethoate, chlorpyrifos, trichlorfon and parathion-pyridazine was 25 degrees C, the suitable time was 9 h, and the optimal pH was 10.0 for dimethoate, chlorpyrifos and parathion-pyridazine, and 8.0 for trichlorfon.

Neutralization efficiency of alcohol based products used for rapid hand disinfection

PubMed

Chojecka, Agnieszka; Tarka, Patryk; Kierzkowska, Anna; Nitsch-Osuch, Aneta; Kanecki, Krzysztof

Alcohols are the most commonly used active substances in preparations for quick hand disinfection. They should be bactericidal in very short contact time. PN-EN 13727 + A2: 2015-12 standard, for testing hygienic and surgical handrub disinfection preparations, provides mandatory test conditions of disinfectants in contact times with the range of 30 s to 60 s (hygienic handrub disinfection) and 60 s to 5 min (surgical handrub disinfection). A short contact times for hand hygiene products require a short time of neutralization process. For contact times less than or equal to 10 minutes, the estimated neutralization time is 10 s ± 1 s. Neutralization is a process that abolishes the action of disinfectants. Correct application of this process allows for proper use of disinfectants in practice and its biocidal effect. Objectives. Verification of the effectiveness of 10-second neutralization time of alcohol based preparations for hygienic handrub disinfection Neutralization of two products with different ethanol content (89% and 70%) for hygienic handrub disinfection according to PN-EN 13727 + A2: 2015-12 was investigated. The effectiveness of the neutralizer was assessed by determining toxicity of neutralizer, activity of residual effects of the tested products and their derivatives produced during neutralization (10 s) for test organisms (Staphylococcus aureus ATCC 6538; Pseudomonas aeruginosa ATCC 15442; Enterococcus hirae ATCC 10541; Escherichia coli K12 NCTC 10538) The 10-second neutralization time was sufficient to eliminate the residual activity of products for hygienic handrub disinfection with differentiated ethanol concentration. The neutralizer used did not show toxicity to bacteria and did not produce toxic products with tested preparations after neutralization Conclusions. The use of 10-second neutralization time allows in a precise way designate the contact times for hygienic handrub disinfection products

Longitudinal Analysis of Early HIV-1-Specific Neutralizing Activity in an Elite Neutralizer and in Five Patients Who Developed Cross-Reactive Neutralizing Activity

PubMed Central

Euler, Zelda; van den Kerkhof, Tom L. G. M.; van Gils, Marit J.; Burger, Judith A.; Edo-Matas, Diana; Phung, Pham; Wrin, Terri

2012-01-01

We previously established that at 3 years postseroconversion, ∼30% of HIV-infected individuals have cross-reactive neutralizing activity (CrNA) in their sera. Here we studied the kinetics with which CrNA develops and how these relate to the development of autologous neutralizing activity as well as viral escape and diversification. For this purpose, sera from five individuals with CrNA and one elite neutralizer that were obtained at three monthly intervals in the first year after seroconversion and at multiple intervals over the disease course were tested for neutralizing activity against an established multiclade panel of six viruses. The same serum samples, as well as sera from three individuals who lacked CrNA, were tested for their neutralizing activities against autologous clonal HIV-1 variants from multiple time points covering the disease course from seroconversion onward. The elite neutralizer already had CrNA at 9.8 months postseroconversion, in contrast with the findings for the other five patients, in whom CrNA was first detected at 20 to 35 months postseroconversion and peaked around 35 months postseroconversion. In all patients, CrNA coincided with neutralizing activity against autologous viruses that were isolated <12 months postseroconversion, while viruses from later time points had already escaped autologous neutralizing activity. Also, the peak in gp160 sequence diversity coincided with the peak of CrNA titers. Individuals who lacked CrNA had lower peak autologous neutralizing titers, viral escape, and sequence diversity than individuals with CrNA. A better understanding of the underlying factors that determine the presence of CrNA or even an elite neutralizer phenotype may aid in the design of an HIV-1 vaccine. PMID:22156522

Simultaneous calibration phantom commission and geometry calibration in cone beam CT

NASA Astrophysics Data System (ADS)

Xu, Yuan; Yang, Shuai; Ma, Jianhui; Li, Bin; Wu, Shuyu; Qi, Hongliang; Zhou, Linghong

2017-09-01

Geometry calibration is a vital step for describing the geometry of a cone beam computed tomography (CBCT) system and is a prerequisite for CBCT reconstruction. In current methods, calibration phantom commission and geometry calibration are divided into two independent tasks. Small errors in ball-bearing (BB) positioning in the phantom-making step will severely degrade the quality of phantom calibration. To solve this problem, we propose an integrated method to simultaneously realize geometry phantom commission and geometry calibration. Instead of assuming the accuracy of the geometry phantom, the integrated method considers BB centers in the phantom as an optimized parameter in the workflow. Specifically, an evaluation phantom and the corresponding evaluation contrast index are used to evaluate geometry artifacts for optimizing the BB coordinates in the geometry phantom. After utilizing particle swarm optimization, the CBCT geometry and BB coordinates in the geometry phantom are calibrated accurately and are then directly used for the next geometry calibration task in other CBCT systems. To evaluate the proposed method, both qualitative and quantitative studies were performed on simulated and realistic CBCT data. The spatial resolution of reconstructed images using dental CBCT can reach up to 15 line pair cm-1. The proposed method is also superior to the Wiesent method in experiments. This paper shows that the proposed method is attractive for simultaneous and accurate geometry phantom commission and geometry calibration.

Enrichment Activities for Geometry.

ERIC Educational Resources Information Center

Usiskin, Zalman

1983-01-01

Enrichment activities that teach about geometry as they instruct in geometry are given for some significant topics. The facets of geometry included are tessellations, round robin tournaments, geometric theorems on triangles, and connections between geometry and complex numbers. (MNS)

Neutral winds and electric fields from model studies using reduced ionograms

NASA Technical Reports Server (NTRS)

Baran, D. E.

1974-01-01

A relationship between the vertical component of the ion velocity and electron density profiles derived from reduced ionograms is developed. Methods for determining the horizontal components of the neutral winds and electric fields by using this relationship and making use of the variations of the inclinations and declinations of the earth's magnetic field are presented. The effects that electric fields have on the neutral wind calculations are estimated to be small but not second order. Seasonal and latitudinal variations of the calculated neutral winds are presented. From the calculated neutral winds a new set of neutral pressure gradients is determined. The new pressure gradients are compared with those generated from several static neutral atmospheric models. Sensitivity factors relating the pressure gradients and neutral winds are calculated and these indicate that mode coupling and harmonic generation are important to studies which assume linearized theories.

Plasma/Neutral-Beam Etching Apparatus

NASA Technical Reports Server (NTRS)

Langer, William; Cohen, Samuel; Cuthbertson, John; Manos, Dennis; Motley, Robert

1989-01-01

Energies of neutral particles controllable. Apparatus developed to produce intense beams of reactant atoms for simulating low-Earth-orbit oxygen erosion, for studying beam-gas collisions, and for etching semiconductor substrates. Neutral beam formed by neutralization and reflection of accelerated plasma on metal plate. Plasma ejected from coaxial plasma gun toward neutralizing plate, where turned into beam of atoms or molecules and aimed at substrate to be etched.

Introducing geometry concept based on history of Islamic geometry

NASA Astrophysics Data System (ADS)

Maarif, S.; Wahyudin; Raditya, A.; Perbowo, K. S.

2018-01-01

Geometry is one of the areas of mathematics interesting to discuss. Geometry also has a long history in mathematical developments. Therefore, it is important integrated historical development of geometry in the classroom to increase’ knowledge of how mathematicians earlier finding and constructing a geometric concept. Introduction geometrical concept can be started by introducing the Muslim mathematician who invented these concepts so that students can understand in detail how a concept of geometry can be found. However, the history of mathematics development, especially history of Islamic geometry today is less popular in the world of education in Indonesia. There are several concepts discovered by Muslim mathematicians that should be appreciated by the students in learning geometry. Great ideas of mathematicians Muslim can be used as study materials to supplement religious character values taught by Muslim mathematicians. Additionally, by integrating the history of geometry in teaching geometry are expected to improve motivation and geometrical understanding concept.

Molecular clock on a neutral network.

PubMed

Raval, Alpan

2007-09-28

The number of fixed mutations accumulated in an evolving population often displays a variance that is significantly larger than the mean (the overdispersed molecular clock). By examining a generic evolutionary process on a neutral network of high-fitness genotypes, we establish a formalism for computing all cumulants of the full probability distribution of accumulated mutations in terms of graph properties of the neutral network, and use the formalism to prove overdispersion of the molecular clock. We further show that significant overdispersion arises naturally in evolution when the neutral network is highly sparse, exhibits large global fluctuations in neutrality, and small local fluctuations in neutrality. The results are also relevant for elucidating aspects of neutral network topology from empirical measurements of the substitution process.

Molecular Clock on a Neutral Network

NASA Astrophysics Data System (ADS)

Raval, Alpan

2007-09-01

The number of fixed mutations accumulated in an evolving population often displays a variance that is significantly larger than the mean (the overdispersed molecular clock). By examining a generic evolutionary process on a neutral network of high-fitness genotypes, we establish a formalism for computing all cumulants of the full probability distribution of accumulated mutations in terms of graph properties of the neutral network, and use the formalism to prove overdispersion of the molecular clock. We further show that significant overdispersion arises naturally in evolution when the neutral network is highly sparse, exhibits large global fluctuations in neutrality, and small local fluctuations in neutrality. The results are also relevant for elucidating aspects of neutral network topology from empirical measurements of the substitution process.

Strain-Specific V3 and CD4 Binding Site Autologous HIV-1 Neutralizing Antibodies Select Neutralization-Resistant Viruses

DOE PAGES

Moody, M.  Anthony; Gao, Feng; Gurley, Thaddeus  C.; ...

2015-09-09

The third variable (V3) loop and the CD4 binding site (CD4bs) of the viral envelope are frequently targeted by neutralizing antibodies (nAbs) in HIV-1-infected individuals. In chronic infection, virus escape mutants repopulate the plasma and V3 and CD4bs nAbs emerge that can neutralize heterologous tier 1 easy-to-neutralize, but not tier 2 difficult-to-neutralize HIV-1 isolates. However, neutralization sensitivity of autologous plasma viruses to this type of nAb response has not been studied. We describe the development and evolution in vivo of antibodies distinguished by their target specificity for V3and CD4bs epitopes on autologous tier 2 viruses but not on heterologous tiermore » 2 viruses. A surprisingly high fraction of autologous circulating viruses was sensitive to these antibodies. These findings demonstrate a role for V3 and CD4bs antibodies in constraining the native envelope trimer in vivo to a neutralization-resistant phenotype, explaining why HIV-1 transmission generally occurs by tier 2 neutralization-resistant viruses.« less

Energetic neutral particles from Jupiter and Saturn

NASA Astrophysics Data System (ADS)

Cheng, A. F.

1986-04-01

The Voyager 1 spacecraft has detected energetic neutral particles escaping from the magnetospheres of Jupiter and Saturn. These energetic neutrals are created in charge exchange reactions between radiation belt ions and ambient atoms or molecules in the magnetosphere. If the Io torus is assumed to be the dominant Jovian source region for energetic neutrals, the Voyager observations can be used to infer upper limits to the average ion intensities there below about 200 keV. No readily interpretable in-situ measurements are available in the Io torus at these energies. The middle and outer Jovian magnetospheres may also be a significant source of energetic neutrals. At Saturn, the observed neutral particle count rates are too high to be explained by charge exchange between fast protons and H atoms of the Titan torus. Most of the energetic neutrals may be produced by charge exchanges between heavy ions and a neutral cloud containing H2O in Saturn's inner magnetosphere. If so, the Voyager measurements of energetic neutral fluxes would be the first detected emissions from this region of Saturn's magnetosphere.

Neutralization Escape Variants of Human Immunodeficiency Virus Type 1 Are Transmitted from Mother to Infant

PubMed Central

Wu, Xueling; Parast, Adam B.; Richardson, Barbra A.; Nduati, Ruth; John-Stewart, Grace; Mbori-Ngacha, Dorothy; Rainwater, Stephanie M. J.; Overbaugh, Julie

2006-01-01

Maternal passive immunity typically plays a critical role in protecting infants from new infections; however, the specific contribution of neutralizing antibodies in limiting mother-to-child transmission of human immunodeficiency virus type 1 is unclear. By examining cloned envelope variants from 12 transmission pairs, we found that vertically transmitted variants were more resistant to neutralization by maternal plasma than were maternal viral variants near the time of transmission. The vertically transmitted envelope variants were poorly neutralized by monoclonal antibodies biz, 2G12, 2F5, and 4E10 individually or in combination. Despite the fact that the infant viruses were among the most neutralization resistant in the mother, they had relatively few glycosylation sites. Moreover, the transmitted variants elicited de novo neutralizing antibodies in the infants, indicating that they were not inherently difficult to neutralize. The neutralization resistance of vertically transmitted viruses is in contrast to the relative neutralization sensitivity of viruses sexually transmitted within discordant couples, suggesting that the antigenic properties of viruses that are favored for transmission may differ depending upon mode of transmission. PMID:16378985

Strain-Specific V3 and CD4 Binding Site Autologous HIV-1 Neutralizing Antibodies Select Neutralization-Resistant Viruses

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

Moody, M.  Anthony; Gao, Feng; Gurley, Thaddeus  C.

The third variable (V3) loop and the CD4 binding site (CD4bs) of the viral envelope are frequently targeted by neutralizing antibodies (nAbs) in HIV-1-infected individuals. In chronic infection, virus escape mutants repopulate the plasma and V3 and CD4bs nAbs emerge that can neutralize heterologous tier 1 easy-to-neutralize, but not tier 2 difficult-to-neutralize HIV-1 isolates. However, neutralization sensitivity of autologous plasma viruses to this type of nAb response has not been studied. We describe the development and evolution in vivo of antibodies distinguished by their target specificity for V3and CD4bs epitopes on autologous tier 2 viruses but not on heterologous tiermore » 2 viruses. A surprisingly high fraction of autologous circulating viruses was sensitive to these antibodies. These findings demonstrate a role for V3 and CD4bs antibodies in constraining the native envelope trimer in vivo to a neutralization-resistant phenotype, explaining why HIV-1 transmission generally occurs by tier 2 neutralization-resistant viruses.« less

Neutral beamline with ion energy recovery based on magnetic blocking of electrons

DOEpatents

Stirling, William L.

1982-01-01

A neutral beamline generator with energy recovery of the full-energy ion ponent of the beam based on magnetic blocking of electrons is provided. Ions from a positive ion source are accelerated to the desired beam energy from a slightly positive potential level with respect to ground through a neutralizer cell by means of a negative acceleration voltage. The unneutralized full-energy ion component of the beam exiting the neutralizer are retarded and slightly deflected and the electrons in the neutralizer are blocked by a magnetic field generated transverse to the beamline. An electron collector in the form of a coaxial cylinder surrounding and protruding axial a few centimeters beyond the neutralizer exit terminates the electrons which exit the neutralizer in an E x B drift to the collector when the collector is biased a few hundred volts positive with respect to the neutralizer voltage. The neutralizer is operated at the negative acceleration voltage, and the deflected full energy ions are decelerated and the charge collected at ground potential thereby expending none of their energy received from the acceleration power supply.

Generation and acceleration of neutral atoms in intense laser plasma experiments

NASA Astrophysics Data System (ADS)

Tata, Sheroy; Mondal, Angana; Sarkar, Shobhik; Ved, Yash; Lad, Amit D.; Pasley, John; Colgan, James; Krishnamurthy, M.

2017-10-01

The interaction of a high intensity (>=1018 W/cm2), high contrast (>=109), ultra-short (30fs) laser with solid targets generates a highly dense hot plasma. The quasi-static electric fields in such plasmas are well known for ion acceleration via the target normal sheath acceleration process. Under such conditions charge reduction to generate fast neutral atoms is almost inhibited. Improvised Thomson parabola spectrometry with improved signal to noise ratio has enabled us to measure the signals of fast neutral atoms and negative ions having energies in excess of tens of keV. A study on the neutralization of accelerated protons in plasma shows that the neutral atom to all particle ratio rises sharply from a few percent at the highest detectable energy to 50 % at 15 keV. Using usual charge transfer reactions the generation of neutral atoms can not be explained, thus we conjecture that the neutralization of the accelerated ions is not from the hot dense region of the plasma but neutral atom formation takes place by co-propagating ions with low energy electrons enhancing the effective neutral ratio.

Implementation of a plasma-neutral model in NIMROD

NASA Astrophysics Data System (ADS)

Taheri, S.; Shumlak, U.; King, J. R.

2016-10-01

Interaction between plasma fluid and neutral species is of great importance in the edge region of magnetically confined fusion plasmas. The presence of neutrals can have beneficial effects such as fueling burning plasmas and quenching the disruptions in tokamaks, as well as deleterious effects like depositing high energy particles on the vessel wall. The behavior of edge plasmas in magnetically confined systems has been investigated using computational approaches that utilize the fluid description for the plasma and Monte Carlo transport for neutrals. In this research a reacting plasma-neutral model is implemented in NIMROD to study the interaction between plasma and neutral fluids. This model, developed by E. T. Meier and U. Shumlak, combines a single-fluid magnetohydrodynamic (MHD) plasma model with a gas dynamic neutral fluid model which accounts for electron-impact ionization, radiative recombination, and resonant charge exchange. Incorporating this model into NIMROD allows the study of the interaction between neutrals and plasma in a variety of plasma science problems. An accelerated plasma moving through a neutral gas background in a coaxial electrode configuration is modeled, and the results are compared with previous calculations from the HiFi code.

Potentials for Spatial Geometry Curriculum Development with Three-Dimensional Dynamic Geometry Software in Lower Secondary Mathematics

ERIC Educational Resources Information Center

Miyazaki, Mikio; Kimiho, Chino; Katoh, Ryuhei; Arai, Hitoshi; Ogihara, Fumihiro; Oguchi, Yuichi; Morozumi, Tatsuo; Kon, Mayuko; Komatsu, Kotaro

2012-01-01

Three-dimensional dynamic geometry software has the power to enhance students' learning of spatial geometry. The purpose of this research is to clarify what potential using three-dimensional dynamic geometry software can offer us in terms of how to develop the spatial geometry curriculum in lower secondary schools. By focusing on the impacts the…

Overview of the TCV tokamak program: scientific progress and facility upgrades

NASA Astrophysics Data System (ADS)

Coda, S.; Ahn, J.; Albanese, R.; Alberti, S.; Alessi, E.; Allan, S.; Anand, H.; Anastassiou, G.; Andrèbe, Y.; Angioni, C.; Ariola, M.; Bernert, M.; Beurskens, M.; Bin, W.; Blanchard, P.; Blanken, T. C.; Boedo, J. A.; Bolzonella, T.; Bouquey, F.; Braunmüller, F. H.; Bufferand, H.; Buratti, P.; Calabró, G.; Camenen, Y.; Carnevale, D.; Carpanese, F.; Causa, F.; Cesario, R.; Chapman, I. T.; Chellai, O.; Choi, D.; Cianfarani, C.; Ciraolo, G.; Citrin, J.; Costea, S.; Crisanti, F.; Cruz, N.; Czarnecka, A.; Decker, J.; De Masi, G.; De Tommasi, G.; Douai, D.; Dunne, M.; Duval, B. P.; Eich, T.; Elmore, S.; Esposito, B.; Faitsch, M.; Fasoli, A.; Fedorczak, N.; Felici, F.; Février, O.; Ficker, O.; Fietz, S.; Fontana, M.; Frassinetti, L.; Furno, I.; Galeani, S.; Gallo, A.; Galperti, C.; Garavaglia, S.; Garrido, I.; Geiger, B.; Giovannozzi, E.; Gobbin, M.; Goodman, T. P.; Gorini, G.; Gospodarczyk, M.; Granucci, G.; Graves, J. P.; Guirlet, R.; Hakola, A.; Ham, C.; Harrison, J.; Hawke, J.; Hennequin, P.; Hnat, B.; Hogeweij, D.; Hogge, J.-Ph.; Honoré, C.; Hopf, C.; Horáček, J.; Huang, Z.; Igochine, V.; Innocente, P.; Ionita Schrittwieser, C.; Isliker, H.; Jacquier, R.; Jardin, A.; Kamleitner, J.; Karpushov, A.; Keeling, D. L.; Kirneva, N.; Kong, M.; Koubiti, M.; Kovacic, J.; Krämer-Flecken, A.; Krawczyk, N.; Kudlacek, O.; Labit, B.; Lazzaro, E.; Le, H. B.; Lipschultz, B.; Llobet, X.; Lomanowski, B.; Loschiavo, V. P.; Lunt, T.; Maget, P.; Maljaars, E.; Malygin, A.; Maraschek, M.; Marini, C.; Martin, P.; Martin, Y.; Mastrostefano, S.; Maurizio, R.; Mavridis, M.; Mazon, D.; McAdams, R.; McDermott, R.; Merle, A.; Meyer, H.; Militello, F.; Miron, I. G.; Molina Cabrera, P. A.; Moret, J.-M.; Moro, A.; Moulton, D.; Naulin, V.; Nespoli, F.; Nielsen, A. H.; Nocente, M.; Nouailletas, R.; Nowak, S.; Odstrčil, T.; Papp, G.; Papřok, R.; Pau, A.; Pautasso, G.; Pericoli Ridolfini, V.; Piovesan, P.; Piron, C.; Pisokas, T.; Porte, L.; Preynas, M.; Ramogida, G.; Rapson, C.; Rasmussen, J. Juul; Reich, M.; Reimerdes, H.; Reux, C.; Ricci, P.; Rittich, D.; Riva, F.; Robinson, T.; Saarelma, S.; Saint-Laurent, F.; Sauter, O.; Scannell, R.; Schlatter, Ch.; Schneider, B.; Schneider, P.; Schrittwieser, R.; Sciortino, F.; Sertoli, M.; Sheikh, U.; Sieglin, B.; Silva, M.; Sinha, J.; Sozzi, C.; Spolaore, M.; Stange, T.; Stoltzfus-Dueck, T.; Tamain, P.; Teplukhina, A.; Testa, D.; Theiler, C.; Thornton, A.; Tophøj, L.; Tran, M. Q.; Tsironis, C.; Tsui, C.; Uccello, A.; Vartanian, S.; Verdoolaege, G.; Verhaegh, K.; Vermare, L.; Vianello, N.; Vijvers, W. A. J.; Vlahos, L.; Vu, N. M. T.; Walkden, N.; Wauters, T.; Weisen, H.; Wischmeier, M.; Zestanakis, P.; Zuin, M.; the EUROfusion MST1 Team

2017-10-01

The TCV tokamak is augmenting its unique historical capabilities (strong shaping, strong electron heating) with ion heating, additional electron heating compatible with high densities, and variable divertor geometry, in a multifaceted upgrade program designed to broaden its operational range without sacrificing its fundamental flexibility. The TCV program is rooted in a three-pronged approach aimed at ITER support, explorations towards DEMO, and fundamental research. A 1 MW, tangential neutral beam injector (NBI) was recently installed and promptly extended the TCV parameter range, with record ion temperatures and toroidal rotation velocities and measurable neutral-beam current drive. ITER-relevant scenario development has received particular attention, with strategies aimed at maximizing performance through optimized discharge trajectories to avoid MHD instabilities, such as peeling-ballooning and neoclassical tearing modes. Experiments on exhaust physics have focused particularly on detachment, a necessary step to a DEMO reactor, in a comprehensive set of conventional and advanced divertor concepts. The specific theoretical prediction of an enhanced radiation region between the two X-points in the low-field-side snowflake-minus configuration was experimentally confirmed. Fundamental investigations of the power decay length in the scrape-off layer (SOL) are progressing rapidly, again in widely varying configurations and in both D and He plasmas; in particular, the double decay length in L-mode limited plasmas was found to be replaced by a single length at high SOL resistivity. Experiments on disruption mitigation by massive gas injection and electron-cyclotron resonance heating (ECRH) have begun in earnest, in parallel with studies of runaway electron generation and control, in both stable and disruptive conditions; a quiescent runaway beam carrying the entire electrical current appears to develop in some cases. Developments in plasma control have benefited from progress in individual controller design and have evolved steadily towards controller integration, mostly within an environment supervised by a tokamak profile control simulator. TCV has demonstrated effective wall conditioning with ECRH in He in support of the preparations for JT-60SA operation.

Molecular recognition modes between adenine or adeniniun(1+) ion and binary M(II)(pdc) chelates (MCoZn; pdc=pyridine-2,6-dicarboxylate(2-) ion).

PubMed

Del Pilar Brandi-Blanco, María; Choquesillo-Lazarte, Duane; Domínguez-Martín, Alicia; Matilla-Hernández, Antonio; González-Pérez, Josefa María; Castiñeiras, Alfonso; Niclós-Gutiérrez, Juan

2013-10-01

Mixed ligand M(II)-complexes (MCoZn) with pyridine-2,6-dicarboxylate(2-) chelator (pdc) and adenine (Hade) have been synthesized and studied by X-ray diffraction and other spectral and thermal methods: [Cu(pdc)(H(N9)ade)(H2O)] (1), [Cu2(pdc)2(H2O)2(μ2-N3,N7-H(N9)ade)]·3H2O (2), trans-[M(pdc)(H(N9)ade)(H2O)2]·nH2O for MCo (3-L, 3-M, 3-H) or Zn (4-L, 4-H), where n is 0, 1 or 3 for the 'lowest' (L), 'medium' (M) and 'highest' (H) hydrated forms, and the salt trans-[Ni(pdc)(H2(N1,N9)ade)(H2O)2]Cl·2H2O (5). In all the nine compounds, both neutral and cationic adenine exist as their most stable tautomer and the molecular recognition pattern between the metal-pdc chelates and the adenine or adeninium(1+) ligands involves the MN7 bond in cooperation with an intra-molecular N6H⋯O(coordinated carboxylate) interligand interaction. In addition the dinuclear copper(II) compound (2) has the CuN3 bond and the N9H⋯O(coord. carboxylate) interaction. The structures of mononuclear ternary complexes proved that the molecular recognition pattern is the same irrespective of (a) the coordination geometry of the complex molecule, (b) the different hydrated forms of crystals with Co or Zn, and (c) the neutral of cationic form of the adenine ligand. These features are related to the mer-NO2 chelating ligand conformation (imposed by the planar rigidity of pdc) as a driving force for the observed metal binding mode. Copyright © 2013 Elsevier Inc. All rights reserved.

Addendum to: Modelling duality between bound and resonant meson spectra by means of free quantum motions on the de Sitter space-time dS4

NASA Astrophysics Data System (ADS)

Kirchbach, M.; Compean, C. B.

2017-04-01

In the article under discussion the analysis of the spectra of the unflavored mesons lead us to some intriguing insights into the possible geometry of space-time outside the causal Minkowski light cone and into the nature of strong interactions. In applying the potential theory concept of geometrization of interactions, we showed that the meson masses are best described by a confining potential composed by the centrifugal barrier on the three-dimensional spherical space, S3, and of a charge-dipole potential constructed from the Green function to the S3 Laplacian. The dipole potential emerged in view of the fact that S3 does not support single-charges without violation of the Gauss theorem and the superposition principle, thus providing a natural stage for the description of the general phenomenon of confined charge-neutral systems. However, in the original article we did not relate the charge-dipoles on S3 to the color neutral mesons, and did not express the magnitude of the confining dipole potential in terms of the strong coupling αS and the number of colors, Nc, the subject of the addendum. To the amount S3 can be thought of as the unique closed space-like geodesic of a four-dimensional de Sitter space-time, dS4, we hypothesized the space-like region outside the causal Einsteinian light cone (it describes virtual processes, among them interactions) as the (1+4)-dimensional subspace of the conformal (2+4) space-time, foliated with dS4 hyperboloids, and in this way assumed relevance of dS4 special relativity for strong interaction processes. The potential designed in this way predicted meson spectra of conformal degeneracy patterns, and in accord with the experimental observations. We now extract the αs values in the infrared from data on meson masses. The results obtained are compatible with the αs estimates provided by other approaches.

Formation and properties of surface-anchored polymer assemblies with tunable physico-chemical characteristics

NASA Astrophysics Data System (ADS)

Wu, Tao

We describe two new methodologies leading to the formation of novel surface-anchored polymer assemblies on solid substrates. While the main goal is to understand the fundamentals pertaining to the preparation and properties of the surface-bound polymer assemblies (including neutral and chargeable polymers), several examples also are mentioned throughout the Thesis that point out to practical applications of such structures. The first method is based on generating assemblies comprising anchored polymers with a gradual variation of grafting densities on solid substrates. These structures are prepared by first covering the substrate with a molecular gradient of the polymerization initiator, followed by polymerization from these substrate-bound initiator centers ("grafting from"). We apply this technique to prepare grafting density gradients of poly(acryl amide) (PAAm) and poly(acrylic acid) (PAA) on silica-covered substrates. We show that using the grafting density gradient geometry, the characteristics of surface-anchored polymers in both the low grafting density ("mushroom") regime as well as the high grafting density ("brush") regime can be accessed conveniently on a single sample. We use a battery of experimental methods, including Fourier transform infrared spectroscopy (FTIR), Near-edge absorption fine structure spectroscopy (NEXAFS), contact angle, ellipsometry, to study the characteristics of the surface-bound polymer layers. We also probe the scaling laws of neutral polymer as a function of grafting density, and for weak polyelectrolyte, in addition to the grafting density, we study the affect of solution ionic strength and pH values. In the second novel method, which we coined as "mechanically assisted polymer assembly" (MAPA), we form surface anchored polymers by "grafting from" polymerization initiators deposited on elastic surfaces that have been previously extended uniaxially by a certain length increment, Deltax. Upon releasing the strain in the substrate after completion of polymerization, we show the grafting density of the polymers grafted to flexible substrates can be tuned as a function of Deltax.

An innovative small angle slot divertor concept for long pulse advanced tokamaks

NASA Astrophysics Data System (ADS)

Guo, Houyang

2017-10-01

A new Small Angle Slot (SAS) divertor is being developed in DIII-D to address the challenge of efficient divertor heat dispersal at the relatively low plasma density required for non-inductive current drive in future advanced tokamaks. SAS features a small incident angle near the plasma strike point on the divertor target plate with a progressively opening slot. SOLPS (B2-Eirene) edge code analysis finds that SAS can achieve strong plasma cooling when the strike point is placed near the small angle target plate in the slot, leading to low electron temperature Te across the entire divertor target. This is enabled by strong coupling between a gas tight slot and directed neutral recycling by the small angle target to enhance neutral buildup near the target. SOLPS analysis reveals a strong correlation between Te and D2 density at the target for various divertor configurations including the flat target, slanted target, and lower single null divertor. The strong correlation suggests that achievement of low Te may reduce essentially to identifying the divertor baffle geometry that achieves the highest target gas density at a given upstream condition. The SAS divertor concept has recently been tested in DIII-D for a range of plasma configurations and conditions with precise control of slot strike point location. In confirmation of SOLPS predictions, a sharp transition is observed when the strike point is moved to the critical outer corner of SAS. A set of Langmuir probes imbedded in SAS show that the Te radial profile, which is peaked at the strike point when it is located away from the SAS corner, becomes low across the target when the strike point is located near the corner. With further increase in density, deep-slot detachment occurs with Te 1 eV, measured by the unique DIII-D divertor Thomson Scattering diagnostic. Work supported by US DOE under DE-FC02-04ER54698.

Biophysics and Structure of the Patch and the Gigaseal

PubMed Central

Suchyna, Thomas M.; Markin, Vladislav S.; Sachs, Frederick

2009-01-01

Abstract Interpreting channel behavior in patches requires an understanding of patch structure and dynamics, especially in studies of mechanosensitive channels. High resolution optical studies show that patch formation occurs via blebbing that disrupts normal membrane structure and redistributes in situ components including ion channels. There is a 1–2 μm region of the seal below the patch where proteins are excluded and this may consist of extracted lipids that form the gigaseal. Patch domes often have complex geometries with inhomogeneous stresses due to the membrane-glass adhesion energy (Ea), cytoskeletal forces, and possible lipid subdomains. The resting tension in the patch dome ranges from 1–4 mN/m, a significant fraction of the lytic tension of a bilayer (∼10 mN/m). Thus, all patch experiments are conducted under substantial, and uneven, resting tension that may alter the kinetics of many channels. Ea seems dominated by van der Waals attraction overlaid with a normally repulsive Coulombic force. High ionic strength pipette saline increased Ea and, surprisingly, increased cytoskeletal rigidity in cell-attached patches. Low pH pipette saline also increased Ea and reduced the seal selectivity for cations, presumably by neutralizing the membrane surface charge. The seal is a negatively charged, cation selective, space with a resistance of ∼7 gigohm/μm in 100 mM KCl, and the high resistivity of the space may result from the presence of high viscosity glycoproteins. Patches creep up the pipette over time with voltage independent and voltage dependent components. Voltage-independent creep is expected from the capillary attraction of Ea and the flow of fresh lipids from the cell. Voltage-dependent creep seems to arise from electroosmosis in the seal. Neutralization of negative charges on the seal membrane with low pH decreased the creep rate and reversed the direction of creep at positive pipette potentials. PMID:19651032

Cassini Radio Occultation by Enceladus Plume

NASA Astrophysics Data System (ADS)

Kliore, A.; Armstrong, J.; Flasar, F.; French, R.; Marouf, E.; Nagy, A.; Rappaport, N.; McGhee, C.; Schinder, P.; Anabtawi, A.; Asmar, S.; Barbinis, E.; Fleischman, D.; Goltz, G.; Aguilar, R.; Rochblatt, D.

2006-12-01

A fortuitous Cassini radio occultation by Enceladus plume occurs on September 15, 2006. The occultation track (the spacecraft trajectory in the plane of the sky as viewed from the Earth) has been designed to pass behind the plume (to pass above the south polar region of Enceladus) in a roughly symmetrical geometry centered on a minimum altitude above the surface of about 20 km. The minimum altitude was selected primarily to ensure probing much of the plume with good confidence given the uncertainty in the spacecraft trajectory. Three nearly-pure sinusoidal signals of 0.94, 3.6, and 13 cm-wavelength (Ka-, X-, and S-band, respectively) are simultaneously transmitted from Cassini and are monitored at two 34-m Earth receiving stations of the Deep Space Network (DSN) in Madrid, Spain (DSS-55 and DSS-65). The occultation of the visible plume is extremely fast, lasting less than about two minutes. The actual observation time extends over a much longer time interval, however, to provide a good reference baseline for potential detection of signal perturbations introduced by the tenuous neutral and ionized plume environment. Given the likely very small fraction of optical depth due to neutral particles of sizes larger than about 1 mm, detectable changes in signal intensity is perhaps unlikely. Detection of plume plasma along the radio path as perturbations in the signals frequency/phase is more likely and the magnitude will depend on the electron columnar density probed. The occultation time occurs not far from solar conjunction time (Sun-Earth-probe angle of about 33 degrees), causing phase scintillations due to the solar wind to be the primary limiting noise source. We estimate a delectability limit of about 1 to 3E16 electrons per square meter columnar density assuming about 100 seconds integration time. Potential measurement of the profile of electron columnar density along the occultation track is an exciting prospect at this time.

Effects of stream topology on ecological community results from neutral models

EPA Science Inventory

While neutral theory and models have stimulated considerable literature, less well investigated is the effect of topology on neutral metacommunity model simulations. We implemented a neutral metacommunity model using two different stream network topologies, a widely branched netw...

Comparing large eddy simulations and measurements of the turbulent kinetic energy budget in an urban canopy layer

NASA Astrophysics Data System (ADS)

Parlange, M. B.; Giometto, M. G.; Meneveau, C. V.; Fang, J.; Christen, A.

2013-12-01

Local turbulent kinetic energy (TKE) in the Urban Canopy Layer (UCL) is highly dependent on the actual configuration of obstacles relative to mean wind and stability. For many applications, building-resolving information is neither required nor feasible, and simply beyond the numerical capabilities of operational systems. Common urban canopy parameterizations (UCP) used in dispersion and mesoscale forecasting models hence rely on a horizontally averaged approach, where the UCL is represented as a 1D column, often for simplified geometries such as infinite street canyons. We use Large Eddy Simulations (LES) of the airflow over and within a realistic urban geometry in the city of Basel, Switzerland to determine all terms of the TKE budget in order to guide and validate current approaches used in UCPs. A series of high-resolution LES runs of the fully developed flow are performed in order to characterize the TKE budget terms in a horizontally averaged frame of view for various directions of the approaching flow under neutral conditions. Equations are solved on a regular domain with a horizontal resolution of 2 m. A Lagrangian scale-dependent LES model is adopted to parametrize the subgrid-scale stresses and buildings are taken into account adopting an immersed boundary approach with the geometry taken from a highly accurate digital building model. The modeled (periodic) domain is centered on the location of a 32 m tall tower, where measurements of turbulence were performed, during the BUBBLE program in 2001/02 (Rotach et al., Theor. Appl. Clim., 82, 231-261, 2005). Selected terms of the TKE budget were inferred from six levels of ultrasonic anemometer measurements operated over nearly a full year between ground level and two times the mean building height. This contribution answers the questions: (1) How well do TKE budget terms calculated by the LES at the exact tower location match the single point measurements on the tower under comparable conditions? (2) How representative are the single-point measurements at the tower-location compared to the horizontally-averaged TKE budget in the entire urban domain? (3) How important are non-measurable terms of the TKE budget (wake production, dispersive transport, pressure transport) under the current real urban geometry? Our results show good statistical agreement between tower measurements and numerically resolved quantities, validating the model and confirming our immersed boundary approach in the LES a valuable tool to study turbulence and dispersion within real UCLs. Turbulent kinetic energy (TKE) in the UCL is primarily produced at roof-level, and turbulence is transported down into the cavities of the urban canopy (street canyons, backyards). From our results it is also clear how tower measurements cannot be used to quantify all terms in a horizontally-averaged view and the non-measured dispersive terms are important in a real canopy.

Natural selection and neutral evolution jointly drive population divergence between alpine and lowland ecotypes of the allopolyploid plant Anemone multifida (Ranunculaceae).

PubMed

McEwen, Jamie R; Vamosi, Jana C; Rogers, Sean M

2013-01-01

Population differentiation can be driven in large part by natural selection, but selectively neutral evolution can play a prominent role in shaping patters of population divergence. The decomposition of the evolutionary history of populations into the relative effects of natural selection and selectively neutral evolution enables an understanding of the causes of population divergence and adaptation. In this study, we examined heterogeneous genomic divergence between alpine and lowland ecotypes of the allopolyploid plant, Anemone multifida. Using peak height and dominant AFLP data, we quantified population differentiation at non-outlier (neutral) and outlier loci to determine the potential contribution of natural selection and selectively neutral evolution to population divergence. We found 13 candidate loci, corresponding to 2.7% of loci, with signatures of divergent natural selection between alpine and lowland populations and between alpine populations (Fst  = 0.074-0.445 at outlier loci), but neutral population differentiation was also evident between alpine populations (FST  = 0.041-0.095 at neutral loci). By examining population structure at both neutral and outlier loci, we determined that the combined effects of selection and neutral evolution are associated with the divergence of alpine populations, which may be linked to extreme abiotic conditions and isolation between alpine sites. The presence of outlier levels of genetic variation in structured populations underscores the importance of separately analyzing neutral and outlier loci to infer the relative role of divergent natural selection and neutral evolution in population divergence.

Valence-bond theory of linear Hubbard and Pariser-Parr-Pople models

NASA Astrophysics Data System (ADS)

Soos, Z. G.; Ramasesha, S.

1984-05-01

The ground and low-lying states of finite quantum-cell models with one state per site are obtained exactly through a real-space basis of valence-bond (VB) diagrams that explicitly conserve the total spin. Regular and alternating Hubbard and Pariser-Parr-Pople (PPP) chains and rings with Ne electrons on N(<=12) sites are extrapolated to infinite arrays. The ground-state energy and optical gap of regular U=4|t| Hubbard chains agree with exact results, suggesting comparable accuracy for alternating Hubbard and PPP models, but differ from mean-field results. Molecular PPP parameters describe well the excitations of finite polyenes, odd polyene ions, linear cyanine dyes, and slightly overestimate the absorption peaks in polyacetylene (CH)x. Molecular correlations contrast sharply with uncorrelated descriptions of topological solitons, which are modeled by regular polyene radicals and their ions for both wide and narrow alternation crossovers. Neutral solitons have no midgap absorption and negative spin densities, while the intensity of the in-gap excitation of charged solitons is not enhanced. The properties of correlated states in quantum-cell models with one valence state per site are discussed in the adiabatic limit for excited-state geometries and instabilities to dimerization.