Multibeam Stimulated Raman Scattering in Inertial Confinement Fusion Conditions.

PubMed

Michel, P; Divol, L; Dewald, E L; Milovich, J L; Hohenberger, M; Jones, O S; Hopkins, L Berzak; Berger, R L; Kruer, W L; Moody, J D

2015-07-31

Stimulated Raman scattering from multiple laser beams arranged in a cone sharing a common daughter wave is investigated for inertial confinement fusion (ICF) conditions in a inhomogeneous plasma. It is found that the shared electron plasma wave (EPW) process, where the lasers collectively drive the same EPW, can lead to an absolute instability when the electron density reaches a matching condition dependent on the cone angle of the laser beams. This mechanism could explain recent experimental observations of hot electrons at early times in ICF experiments, at densities well below quarter critical when two plasmon decay is not expected to occur.

Measurement of Electron Density Using the Multipole Resonance Probe, Langmuir Probe and Optical Emission Spectroscopy in Low Pressure Plasmas with Different Electron Energy Distribution Functions

NASA Astrophysics Data System (ADS)

Oberberg, Moritz; Bibinov, Nikita; Ries, Stefan; Awakowicz, Peter; Institute of Electrical Engineering; Plasma Technology Team

2016-09-01

In recently publication, the young diagnostic tool Multipole Resonance Probe (MRP) for electron density measurements was introduced. It is based on active plasma resonance spectroscopy (APRS). The probe was simulated und evaluated for different devices. The geometrical and electrical symmetry simplifies the APRS model, so that the electron density can be easily calculated from the measured resonance. In this work, low pressure nitrogen mixture plasmas with different electron energy distribution functions (EEDF) are investigated. The results of the MRP measurement are compared with measurements of a Langmuir Probe (LP) and Optical Emission Spectroscopy (OES). Probes and OES measure in different regimes of kinetic electron energy. Both probes measure electrons with low kinetic energy (<10 eV), whereas the OES is influenced by electrons with high kinetic energy which are needed for transitions of molecule bands. By the determination of the absolute intensity of N2(C-B) and N2+(B-X)electron temperature and density can be calculated. In a non-maxwellian plasma, all plasma diagnostics need to be combined.

Densities of 5-15 micron interplanetary dust particles

NASA Technical Reports Server (NTRS)

Love, S. G.; Joswiak, D. J.; Brownlee, D. E.

1993-01-01

We have measured the densities of about 100 5-15 micron stratospheric IDPs. Great care was taken to minimize selection bias in the sample population. Masses were determined using an absolute x-ray analysis technique with a transmission electron microscope, and volumes were found using scanning electron microscope imagery. Unmelted chondritic particles have densities between 0.5 and 6.0 g/cc. Roughly half of the particles have densities below 2 g/cc, indicating appreciable porosity, but porosities greater than about 70 percent are rare. IDPs with densities above 3.5 g/cc usually contain large sulfide grains. We find no evidence of bimodality in the unmelted particle density distribution. Chondritic spherules (melted particles) have densities near 3.5 g/cc, consistent with previous results for deep sea spherules.

How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?

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

Thakkar, Ajit J., E-mail: ajit@unb.ca; Wu, Taozhe

2015-10-14

Static electronic dipole polarizabilities for 135 molecules are calculated using second-order Møller-Plesset perturbation theory and six density functionals recently recommended for polarizabilities. Comparison is made with the best gas-phase experimental data. The lowest mean absolute percent deviations from the best experimental values for all 135 molecules are 3.03% and 3.08% for the LC-τHCTH and M11 functionals, respectively. Excluding the eight extreme outliers for which the experimental values are almost certainly in error, the mean absolute percent deviation for the remaining 127 molecules drops to 2.42% and 2.48% for the LC-τHCTH and M11 functionals, respectively. Detailed comparison enables us to identifymore » 32 molecules for which the discrepancy between the calculated and experimental values warrants further investigation.« less

Method to estimate the electron temperature and neutral density in a plasma from spectroscopic measurements using argon atom and ion collisional-radiative models.

PubMed

Sciamma, Ella M; Bengtson, Roger D; Rowan, W L; Keesee, Amy; Lee, Charles A; Berisford, Dan; Lee, Kevin; Gentle, K W

2008-10-01

We present a method to infer the electron temperature in argon plasmas using a collisional-radiative model for argon ions and measurements of electron density to interpret absolutely calibrated spectroscopic measurements of argon ion (Ar II) line intensities. The neutral density, and hence the degree of ionization of this plasma, can then be estimated using argon atom (Ar I) line intensities and a collisional-radiative model for argon atoms. This method has been tested for plasmas generated on two different devices at the University of Texas at Austin: the helicon experiment and the helimak experiment. We present results that show good correlation with other measurements in the plasma.

Atomic oxygen ions as ionospheric biomarkers on exoplanets

NASA Astrophysics Data System (ADS)

Mendillo, Michael; Withers, Paul; Dalba, Paul A.

2018-04-01

The ionized form of atomic oxygen (O+) is the dominant ion species at the altitude of maximum electron density in only one of the many ionospheres in our Solar System — Earth's. This ionospheric composition would not be present if oxygenic photosynthesis was not an ongoing mechanism that continuously impacts the terrestrial atmosphere. We propose that dominance of ionospheric composition by O+ ions at the altitude of maximum electron density can be used to identify a planet in orbit around a solar-type star where global-scale biological activity is present. There is no absolute numerical value required for this suggestion of an atmospheric plasma biomarker — only the dominating presence of O+ ions at the altitude of peak electron density.

Control of tunable, monoenergetic laser-plasma-accelerated electron beams using a shock-induced density downramp injector

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

Swanson, K. K.; Tsai, H. -E.; Barber, S. K.

Control of the properties of laser-plasma-accelerated electron beams that were injected along a shock-induced density downramp through precision tailoring of the density profile was demonstrated using a 1.8 J, 45 fs laser interacting with a mm-scale gas jet. The effects on the beam spatial profile, steering, and absolute energy spread of the density region before the shock and tilt of the shock were investigated experimentally and with particle-in-cell simulations. By adjusting these density parameters, the electron beam quality was controlled and improved while the energy (30-180 MeV) and energy spread (2-11 MeV) were independently tuned. Simple models that are inmore » good agreement with the experimental results are proposed to explain these relationships, advancing the understanding of downramp injection. In conclusion, this technique allows for high-quality electron beams with percent-level energy spread to be tailored based on the application.« less

Control of tunable, monoenergetic laser-plasma-accelerated electron beams using a shock-induced density downramp injector

DOE PAGES

Swanson, K. K.; Tsai, H. -E.; Barber, S. K.; ...

2017-05-30

Control of the properties of laser-plasma-accelerated electron beams that were injected along a shock-induced density downramp through precision tailoring of the density profile was demonstrated using a 1.8 J, 45 fs laser interacting with a mm-scale gas jet. The effects on the beam spatial profile, steering, and absolute energy spread of the density region before the shock and tilt of the shock were investigated experimentally and with particle-in-cell simulations. By adjusting these density parameters, the electron beam quality was controlled and improved while the energy (30-180 MeV) and energy spread (2-11 MeV) were independently tuned. Simple models that are inmore » good agreement with the experimental results are proposed to explain these relationships, advancing the understanding of downramp injection. In conclusion, this technique allows for high-quality electron beams with percent-level energy spread to be tailored based on the application.« less

Quantitative Phase Fraction Detection in Organic Photovoltaic Materials through EELS Imaging

DOE PAGES

Dyck, Ondrej; Hu, Sheng; Das, Sanjib; ...

2015-11-24

Organic photovoltaic materials have recently seen intense interest from the research community. Improvements in device performance are occurring at an impressive rate; however, visualization of the active layer phase separation still remains a challenge. Our paper outlines the application of two electron energy-loss spectroscopic (EELS) imaging techniques that can complement and enhance current phase detection techniques. Specifically, the bulk plasmon peak position, often used to produce contrast between phases in energy filtered transmission electron microscopy (EFTEM), is quantitatively mapped across a sample cross section. One complementary spectrum image capturing the carbon and sulfur core loss edges is compared with themore » plasmon peak map and found to agree quite well, indicating that carbon and sulfur density differences between the two phases also allows phase discrimination. Additionally, an analytical technique for determining absolute atomic areal density is used to produce an absolute carbon and sulfur areal density map. We also show how these maps may be re-interpreted as a phase ratio map, giving quantitative information about the purity of the phases within the junction.« less

On-top density functionals for the short-range dynamic correlation between electrons of opposite and parallel spin

NASA Astrophysics Data System (ADS)

Hollett, Joshua W.; Pegoretti, Nicholas

2018-04-01

Separate, one-parameter, on-top density functionals are derived for the short-range dynamic correlation between opposite and parallel-spin electrons, in which the electron-electron cusp is represented by an exponential function. The combination of both functionals is referred to as the Opposite-spin exponential-cusp and Fermi-hole correction (OF) functional. The two parameters of the OF functional are set by fitting the ionization energies and electron affinities, of the atoms He to Ar, predicted by ROHF in combination with the OF functional to the experimental values. For ionization energies, the overall performance of ROHF-OF is better than completely renormalized coupled-cluster [CR-CC(2,3)] and better than, or as good as, conventional density functional methods. For electron affinities, the overall performance of ROHF-OF is less impressive. However, for both ionization energies and electron affinities of third row atoms, the mean absolute error of ROHF-OF is only 3 kJ mol-1.

Is actinometry reliable for monitoring Si and silicone halides produced in silicon etching plasmas? A comparison with their absolute densities measured by UV broad band absorption

NASA Astrophysics Data System (ADS)

Kogelschatz, M.; Cunge, G.; Sadeghi, N.

2006-03-01

SiCl{x} radicals, the silicon etching by-products, are playing a major role in silicon gate etching processes because their redeposition on the wafer leads to the formation of a SiOCl{x} passivation layer on the feature sidewalls, which controls the final shape of the etching profile. These radicals are also the precursors to the formation of a similar layer on the reactor walls, leading to process drifts. As a result, the understanding and modelling of these processes rely on the knowledge of their densities in the plasma. Actinometry technique, based on optical emission, is often used to measure relative variations of the density of the above mentioned radicals, even if it is well known that the results obtained with this technique might not always be reliable. To determine the validity domain of actinometry in industrial silicon-etching high density plasmas, we measure the RF source power and pressure dependences of the absolute densities of SiCl{x} (x=0{-}2), SiF and SiBr radicals, deduced from UV broad band absorption spectroscopy. These results are compared to the evolution of the corresponding actinometry signals from these radicals. It is shown that actinometry predicts the global trends of the species density variations when the RF power is changed at constant pressure (that is to say when only the electron density changes) but it completely fails if the gas pressure, hence the electron temperature, changes.

Parametric scaling of neutral and ion excited state densities in an argon helicon source

NASA Astrophysics Data System (ADS)

McCarren, D.; Scime, E.

2016-04-01

We report measurements of the absolute density and temperature of ion and neutral excited states in an argon helicon source. The excited ion state density, which depends on ion density, electron density, and electron temperature, increases sharply with increasing magnetic field in the source. The neutral argon metastable density measurements are consistent with an increasing ionization fraction with increasing magnetic field strength. The ion temperature shows no evidence of increased heating with increasing magnetic field strength (which has only been observed in helicon sources operating at driving frequencies close to the lower hybrid frequency). The measurements were obtained through cavity ring down spectroscopy, a measurement technique that does not require the target excited state to be metastable or part of a fluorescence scheme; and is therefore applicable to any laser accessible atomic or ionic transition in a plasma.

Relativistic high-current electron-beam stopping-power characterization in solids and plasmas: collisional versus resistive effects.

PubMed

Vauzour, B; Santos, J J; Debayle, A; Hulin, S; Schlenvoigt, H-P; Vaisseau, X; Batani, D; Baton, S D; Honrubia, J J; Nicolaï, Ph; Beg, F N; Benocci, R; Chawla, S; Coury, M; Dorchies, F; Fourment, C; d'Humières, E; Jarrot, L C; McKenna, P; Rhee, Y J; Tikhonchuk, V T; Volpe, L; Yahia, V

2012-12-21

We present experimental and numerical results on intense-laser-pulse-produced fast electron beams transport through aluminum samples, either solid or compressed and heated by laser-induced planar shock propagation. Thanks to absolute K(α) yield measurements and its very good agreement with results from numerical simulations, we quantify the collisional and resistive fast electron stopping powers: for electron current densities of ≈ 8 × 10(10) A/cm(2) they reach 1.5 keV/μm and 0.8 keV/μm, respectively. For higher current densities up to 10(12)A/cm(2), numerical simulations show resistive and collisional energy losses at comparable levels. Analytical estimations predict the resistive stopping power will be kept on the level of 1 keV/μm for electron current densities of 10(14)A/cm(2), representative of the full-scale conditions in the fast ignition of inertially confined fusion targets.

A new method to measure electron density and effective atomic number using dual-energy CT images

NASA Astrophysics Data System (ADS)

Ramos Garcia, Luis Isaac; Pérez Azorin, José Fernando; Almansa, Julio F.

2016-01-01

The purpose of this work is to present a new method to extract the electron density ({ρ\\text{e}} ) and the effective atomic number (Z eff) from dual-energy CT images, based on a Karhunen-Loeve expansion (KLE) of the atomic cross section per electron. This method was used to calibrate a Siemens Definition CT using the CIRS phantom. The predicted electron density and effective atomic number using 80 kVp and 140 kVp were compared with a calibration phantom and an independent set of samples. The mean absolute deviations between the theoretical and calculated values for all the samples were 1.7 %  ±  0.1 % for {ρ\\text{e}} and 4.1 %  ±  0.3 % for Z eff. Finally, these results were compared with other stoichiometric method. The application of the KLE to represent the atomic cross section per electron is a promising method for calculating {ρ\\text{e}} and Z eff using dual-energy CT images.

Measurements of Electron Impact Excitation Cross Sections at the Harvard-Smithsonian Center for Astrophysics

NASA Technical Reports Server (NTRS)

Gardner, L. D.; Kohl, J. L.

2006-01-01

The analysis of absolute spectral line intensities and intensity ratios with spectroscopic diagnostic techniques provides empirical determinations of chemical abundances, electron densities and temperatures in astrophysical objects. Since spectral line intensities and their ratios are controlled by the excitation rate coefficients for the electron temperature of the observed astrophysical structure, it is imperative that one have accurate values for the relevant rate coefficients. Here at the Harvard-Smithsonian Center for Astrophysics, we have been carrying out measurements of electron impact excitation (EIE) for more than 25 years.

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

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

Tu, Guangde; Rinkevicius, Zilvinas; Vahtras, Olav

We outline an approach within time-dependent density functional theory that predicts x-ray spectra on an absolute scale. The approach rests on a recent formulation of the resonant-convergent first-order polarization propagator [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)] and corrects for the self-interaction energy of the core orbital. This polarization propagator approach makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited-state spectrum. The self-interaction correction for the employed density functional accounts for an energy shift of the spectrum, and fully correlated absolute-scale x-ray spectra are thereby obtainedmore » based solely on optimization of the electronic ground state. The procedure is benchmarked against experimental spectra of a set of small organic molecules at the carbon, nitrogen, and oxygen K edges.« less

SU-G-JeP2-02: A Unifying Multi-Atlas Approach to Electron Density Mapping Using Multi-Parametric MRI for Radiation Treatment Planning

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

Ren, S; Tianjin University, Tianjin; Hara, W

Purpose: MRI has a number of advantages over CT as a primary modality for radiation treatment planning (RTP). However, one key bottleneck problem still remains, which is the lack of electron density information in MRI. In the work, a reliable method to map electron density is developed by leveraging the differential contrast of multi-parametric MRI. Methods: We propose a probabilistic Bayesian approach for electron density mapping based on T1 and T2-weighted MRI, using multiple patients as atlases. For each voxel, we compute two conditional probabilities: (1) electron density given its image intensity on T1 and T2-weighted MR images, and (2)more » electron density given its geometric location in a reference anatomy. The two sources of information (image intensity and spatial location) are combined into a unifying posterior probability density function using the Bayesian formalism. The mean value of the posterior probability density function provides the estimated electron density. Results: We evaluated the method on 10 head and neck patients and performed leave-one-out cross validation (9 patients as atlases and remaining 1 as test). The proposed method significantly reduced the errors in electron density estimation, with a mean absolute HU error of 138, compared with 193 for the T1-weighted intensity approach and 261 without density correction. For bone detection (HU>200), the proposed method had an accuracy of 84% and a sensitivity of 73% at specificity of 90% (AUC = 87%). In comparison, the AUC for bone detection is 73% and 50% using the intensity approach and without density correction, respectively. Conclusion: The proposed unifying method provides accurate electron density estimation and bone detection based on multi-parametric MRI of the head with highly heterogeneous anatomy. This could allow for accurate dose calculation and reference image generation for patient setup in MRI-based radiation treatment planning.« less

Robust Estimation of Electron Density From Anatomic Magnetic Resonance Imaging of the Brain Using a Unifying Multi-Atlas Approach

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

Ren, Shangjie; Department of Radiation Oncology, Stanford University School of Medicine, Palo Alto, California; Hara, Wendy

Purpose: To develop a reliable method to estimate electron density based on anatomic magnetic resonance imaging (MRI) of the brain. Methods and Materials: We proposed a unifying multi-atlas approach for electron density estimation based on standard T1- and T2-weighted MRI. First, a composite atlas was constructed through a voxelwise matching process using multiple atlases, with the goal of mitigating effects of inherent anatomic variations between patients. Next we computed for each voxel 2 kinds of conditional probabilities: (1) electron density given its image intensity on T1- and T2-weighted MR images; and (2) electron density given its spatial location in a referencemore » anatomy, obtained by deformable image registration. These were combined into a unifying posterior probability density function using the Bayesian formalism, which provided the optimal estimates for electron density. We evaluated the method on 10 patients using leave-one-patient-out cross-validation. Receiver operating characteristic analyses for detecting different tissue types were performed. Results: The proposed method significantly reduced the errors in electron density estimation, with a mean absolute Hounsfield unit error of 119, compared with 140 and 144 (P<.0001) using conventional T1-weighted intensity and geometry-based approaches, respectively. For detection of bony anatomy, the proposed method achieved an 89% area under the curve, 86% sensitivity, 88% specificity, and 90% accuracy, which improved upon intensity and geometry-based approaches (area under the curve: 79% and 80%, respectively). Conclusion: The proposed multi-atlas approach provides robust electron density estimation and bone detection based on anatomic MRI. If validated on a larger population, our work could enable the use of MRI as a primary modality for radiation treatment planning.« less

N2 Temperature of Vibration instrument for sounding rocket observation in the lower thermosphere

NASA Astrophysics Data System (ADS)

Kurihara, J.; Iwagami, N.; Oyama, K.-I.

2013-11-01

The N2 Temperature of Vibration (NTV) instrument was developed to study energetics and structure of the lower thermosphere, applying the Electron Beam Fluorescence (EBF) technique to measurements of vibrational temperature, rotational temperature and number density of atmospheric N2. The sounding rocket experiments using this instrument have been conducted four times, including one failure of the electron gun. Aerodynamic effects on the measurement caused by the supersonic motion of the rocket were analyzed quantitatively using three-dimensional simulation of Direct Simulation Monte Carlo (DSMC) method, and the absolute density profile was obtained through the correction of the spin modulation.

Laboratory study of the spectrum of highly ionized calcium in the 100-250 A range applied to solar flare diagnostics

NASA Technical Reports Server (NTRS)

Lippmann, S.; Finkenthal, M.; Huang, L. K.; Moos, H. W.; Stratton, B. C.; Yu, T. L.; Bhatia, A. K.

1987-01-01

Calcium was introduced into the TEXT tokamak, and its spectral emission was recorded in the 50-360 A range by an absolutely calibrated grazing incidence spectrometer. These observations of highly ionized species of calcium at known conditions of plasma electron temperature and density allow testing of line brightness ratio predictions based on theoretical values of temperature-dependent electron excitation rates. The confirmation of the expected ratios in Be I-like to O I-like calcium allows more confident use of these ratios as a density diagnostic of remote astrophysical sources such as solar flares.

Rhodium-Catalyzed Synthesis of Chiral Spiro-9-silabifluorenes by Dehydrogenative Silylation: Mechanistic Insights into the Construction of Tetraorganosilicon Stereocenters.

PubMed

Murai, Masahito; Takeuchi, Yutaro; Yamauchi, Kanae; Kuninobu, Yoichiro; Takai, Kazuhiko

2016-04-18

Mechanistic insight into the construction of quaternary silicon chiral centers by rhodium-catalyzed synthesis of spiro-9-silabifluorenes through dehydrogenative silylation is reported. The C2 -symmetric bisphosphine ligand, BINAP, was effective in controlling enantioselectivity, and axially chiral spiro-9-silabifluorenes were obtained in excellent yields with high enantiomeric excess. Monitoring of the reaction revealed the presence of a monohydrosilane intermediate as a mixture of two constitutional isomers. The reaction proceeded through two consecutive dehydrogenative silylations, and the absolute configuration was determined in the first silylative cyclization. Competitive reactions with electron-rich and electron-deficient dihydrosilanes indicated that the rate of silylative cyclization increased with decreasing electron density on the silicon atom of the starting dihydrosilane. Further investigation disclosed a rare interconversion between the two constitutional isomers of the monohydrosilane intermediate with retention of the absolute configuration. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

NASA Astrophysics Data System (ADS)

Jin, Ye; Yang, Yang; Zhang, Du; Peng, Degao; Yang, Weitao

2017-10-01

The optimized effective potential (OEP) that gives accurate Kohn-Sham (KS) orbitals and orbital energies can be obtained from a given reference electron density. These OEP-KS orbitals and orbital energies are used here for calculating electronic excited states with the particle-particle random phase approximation (pp-RPA). Our calculations allow the examination of pp-RPA excitation energies with the exact KS density functional theory (DFT). Various input densities are investigated. Specifically, the excitation energies using the OEP with the electron densities from the coupled-cluster singles and doubles method display the lowest mean absolute error from the reference data for the low-lying excited states. This study probes into the theoretical limit of the pp-RPA excitation energies with the exact KS-DFT orbitals and orbital energies. We believe that higher-order correlation contributions beyond the pp-RPA bare Coulomb kernel are needed in order to achieve even higher accuracy in excitation energy calculations.

Development of Colle-Salvetti type electron-nucleus correlation functional for MC-DFT

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

Udagawa, Taro; Tsuneda, Takao; Tachikawa, Masanori

2015-12-31

A Colle-Salvetti type electron-nucleus correlation functional for multicomponent density-functional theory is proposed. We demonstrate that our correlation functional quantitatively reproduces the quantum nuclear effects of protons; the mean absolute deviation value is 2.8 millihartrees for the optimized structure of hydrogen-containing molecules. We also show other practical calculations with our new electron-deuteron and electron-triton correlation functionals. Since this functional is derived without any unphysical assumption, the strategy taken in this development will be a promising recipe to make new functionals for the potentials of other particles’ interactions.

A density-functional study of the phase diagram of cementite-type (Fe,Mn)3C at absolute zero temperature.

PubMed

Von Appen, Jörg; Eck, Bernhard; Dronskowski, Richard

2010-11-15

The phase diagram of (Fe(1-x) Mn(x))(3)C has been investigated by means of density-functional theory (DFT) calculations at absolute zero temperature. The atomic distributions of the metal atoms are not random-like as previously proposed but we find three different, ordered regions within the phase range. The key role is played by the 8d metal site which forms, as a function of the composition, differing magnetic layers, and these dominate the physical properties. We calculated the magnetic moments, the volumes, the enthalpies of mixing and formation of 13 different compositions and explain the changes of the macroscopic properties with changes in the electronic and magnetic structures by means of bonding analyses using the Crystal Orbital Hamilton Population (COHP) technique. 2010 Wiley Periodicals, Inc.

Suprathermal plasma analyzer for the measurement of low-energy electron distribution in the ionosphere.

PubMed

Shimoyama, M; Oyama, K-I; Abe, T; Yau, A W

2011-07-01

It is commonly believed that an energy transfer from thermal to suprathermal electrons (

First-principles study of Al2Sm intermetallic compound on structural, mechanical properties and electronic structure

NASA Astrophysics Data System (ADS)

Lin, Jingwu; Wang, Lei; Hu, Zhi; Li, Xiao; Yan, Hong

2017-02-01

The structural, thermodynamic, mechanical and electronic properties of cubic Al2Sm intermetallic compound are investigated by the first-principles method on the basis of density functional theory. In light of the strong on-site Coulomb repulsion between the highly localized 4f electrons of Sm atoms, the local spin density approximation approach paired with additional Hubbard terms is employed to achieve appropriate results. Moreover, to examine the reliability of this study, the experimental value of lattice parameter is procured from the analysis of the TEM image and diffraction pattern of Al2Sm phase in the AZ31 alloy to verify the authenticity of the results originated from the computational method. The value of cohesive energy reveals Al2Sm to be a stable in absolute zero Kelvin. According to the stability criteria, the subject of this work is mechanically stable. Afterward, elastic moduli are deduced by performing Voigt-Reuss-Hill approximation. Furthermore, elastic anisotropy and anisotropy of sound velocity are discussed. Finally, the calculation of electronic density of states is implemented to explore the underlying mechanism of structural stability.

Absolute configuration in 4-alkyl- and 4-aryl-3,4-dihydro-2(1H)-pyrimidones: a combined theoretical and experimental investigation.

PubMed

Uray, G; Verdino, P; Belaj, F; Kappe, C O; Fabian, W M

2001-10-05

Structural features (orientation of the carboxyl group, ring puckering), electronic absorption, and circular dichroism spectra of 4-alkyl- and 4-aryl-dihydropyrimidones 1-5 are calculated by semiempirical (AM1, INDO/S), ab initio (HF/6-31G, CIS/6-31G, RPA/6-31G), and density functional theory (B3LYP/6-31G) methods. These calculations allow an assignment of the absolute configuration by comparison of simulated and experimental CD spectra. Although the ab initio methods greatly overestimate electronic transition energies, the general appearance of the experimental CD spectra is quite nicely reproduced by these calculations. Thus, comparison of experimental with calculated CD spectra is a reliable tool for the assignment of the absolute configuration. For 4-methyl derivatives 1, the first enantiopure DHPM examples with no additional aromatic substituent, the stereochemistry at C4 provided by the theoretical results is confirmed by X-ray structure determination of the diastereomeric salt 6. Additional support is the consistent HPLC elution order found for all investigated DHPMs on a cellulose-derived chiral stationary phase.

LLE Review Quarterly Report (October - December 2007). Volume 113

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

Zuegel, Jonathan D.

2007-12-01

This volume of the LLE Review, covering October–December 2007, features “High-Intensity Laser–Plasma Interactions in the Refluxing Limit,” by P. M. Nilson, W. Theobald, J. Myatt, C. Stoeckl, M. Storm, O. V. Gotchev, J. D. Zuegel, R. Betti, D. D. Meyerhofer, and T. C. Sangster. In this article (p. 1), the authors report on target experiments using the Multi-Terawatt (MTW) Laser Facility to study isochoric heating of solid-density targets by fast electrons produced from intense, short-pulse laser irradiation. Electron refluxing occurs due to target-sheath field effects and contains most of the fast electrons within the target volume. This efficiently heats themore » solid-density plasma through collisions. X-ray spectroscopic measurements of absolute K α (x-radiation) photon yields and variations of the K β/K α b emission ratio both indicate that laser energy couples to fast electrons with a conversion efficiency of approximately 20%. Bulk electron temperatures of at least 200 eV are inferred for the smallest mass targets.« less

Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational circular dichroism: the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate.

PubMed

Stephens, P J; McCann, D M; Devlin, F J; Smith, A B

2006-07-01

The determination of the absolute configurations (ACs) of chiral molecules using the chiroptical techniques of optical rotation (OR), electronic circular dichroism (ECD), and vibrational circular dichroism (VCD) has been revolutionized by the development of density functional theory (DFT) methods for the prediction of these properties. Here, we demonstrate the significance of these advances for the stereochemical characterization of natural products. Time-dependent DFT (TDDFT) calculations of the specific rotations, [alpha](D), of four cytotoxic natural products, quadrone (1), suberosenone (2), suberosanone (3), and suberosenol A acetate (4), are used to assign their ACs. TDDFT calculations of the ECD of 1 are used to assign its AC. The VCD spectrum of 1 is reported and also used, together with DFT calculations, to assign its AC. The ACs of 1 derived from its [alpha](D), ECD, and VCD are identical and in agreement with the AC previously determined via total synthesis. The previously undetermined ACs of 2-4, derived from their [alpha](D) values, have absolute configurations of their tricyclic cores identical to that of 1. Further studies of the ACs of these molecules using ECD and, especially, VCD are recommended to establish more definitively this finding. Our studies of the OR, ECD, and VCD of quadrone are the first to utilize DFT calculations of all three properties for the determination of the AC of a chiral natural product molecule.

Measurement of the aerothermodynamic state in a high enthalpy plasma wind-tunnel flow

NASA Astrophysics Data System (ADS)

Hermann, Tobias; Löhle, Stefan; Zander, Fabian; Fasoulas, Stefanos

2017-11-01

This paper presents spatially resolved measurements of absolute particle densities of N2, N2+, N, O, N+ , O+ , e- and excitation temperatures of electronic, rotational and vibrational modes of an air plasma free stream. All results are based on optical emission spectroscopy data. The measured parameters are combined to determine the local mass-specific enthalpy of the free stream. The analysis of the radiative transport, relative and absolute intensities, and spectral shape is used to determine various thermochemical parameters. The model uncertainty of each analysis method is assessed. The plasma flow is shown to be close to equilibrium. The strongest deviations from equilibrium occur for N, N+ and N2+ number densities in the free stream. Additional measurements of the local mass-specific enthalpy are conducted using a mass injection probe as well as a heat flux and total pressure probe. The agreement between all methods of enthalpy determination is good.

Measurement of inelastic cross sections for low-energy electron scattering from DNA bases.

PubMed

Michaud, Marc; Bazin, Marc; Sanche, Léon

2012-01-01

To determine experimentally the absolute cross sections (CS) to deposit various amount of energies into DNA bases by low-energy electron (LEE) impact. Electron energy loss (EEL) spectra of DNA bases were recorded for different LEE impact energies on the molecules deposited at very low coverage on an inert argon (Ar) substrate. Following their normalisation to the effective incident electron current and molecular surface number density, the EEL spectra were then fitted with multiple Gaussian functions in order to delimit the various excitation energy regions. The CS to excite a molecule into its various excitation modes were finally obtained from computing the area under the corresponding Gaussians. The EEL spectra and absolute CS for the electronic excitations of pyrimidine and the DNA bases thymine, adenine, and cytosine by electron impacts below 18 eV were reported for the molecules deposited at about monolayer coverage on a solid Ar substrate. The CS for electronic excitations of DNA bases by LEE impact were found to lie within the 10(216) to 10(218) cm(2) range. The large value of the total ionisation CS indicated that ionisation of DNA bases by LEE is an important dissipative process via which ionising radiation degrades and is absorbed in DNA.

Measurement of inelastic cross sections for low-energy electron scattering from DNA bases

PubMed Central

Michaud, Marc; Bazin, Marc.; Sanche, Léon

2013-01-01

Purpose Determine experimentally the absolute cross sections (CS) to deposit various amount of energies into DNA bases by low-energy electron (LEE) impact. Materials and methods Electron energy loss (EEL) spectra of DNA bases are recorded for different LEE impact energies on the molecules deposited at very low coverage on an inert argon (Ar) substrate. Following their normalisation to the effective incident electron current and molecular surface number density, the EEL spectra are then fitted with multiple Gaussian functions in order to delimit the various excitation energy regions. The CS to excite a molecule into its various excitation modes are finally obtained from computing the area under the corresponding Gaussians. Results The EEL spectra and absolute CS for the electronic excitations of pyrimidine and the DNA bases thymine, adenine, and cytosine by electron impacts below 18 eV are reported for the molecules deposited at about monolayer coverage on a solid Ar substrate. Conclusions The CS for electronic excitations of DNA bases by LEE impact are found to lie within the 10−16 – 10−18 cm2 range. The large value of the total ionisation CS indicates that ionisation of DNA bases by LEE is an important dissipative process via which ionising radiation degrades and is absorbed in DNA. PMID:21615242

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

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

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

Accurate van der Waals coefficients from density functional theory

PubMed Central

Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn

2012-01-01

The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug design. Here we develop a fast approach for accurate evaluation of dynamic multipole polarizabilities and van der Waals (vdW) coefficients of all orders from the electron density and static multipole polarizabilities of each atom or other spherical object, without empirical fitting. Our dynamic polarizabilities (dipole, quadrupole, octupole, etc.) are exact in the zero- and high-frequency limits, and exact at all frequencies for a metallic sphere of uniform density. Our theory predicts dynamic multipole polarizabilities in excellent agreement with more expensive many-body methods, and yields therefrom vdW coefficients C6, C8, C10 for atom pairs with a mean absolute relative error of only 3%. PMID:22205765

Axisymmetric Eigenmodes of Spheroidal Pure Electron Plasmas

NASA Astrophysics Data System (ADS)

Kawai, Yosuke; Saitoh, Haruhiko; Yoshida, Zensho; Kiwamoto, Yasuhito

2010-11-01

The axisymmetric electrostatic eigenmodes of spheroidal pure electron plasmas have been studied experimentally. It is confirmed that the observed spheroidal plasma attains a theoretically expected equilibrium density distribution, with the exception of a low-density halo distribution surrounding the plasma. When the eigenmode frequency observed for the plasma is compared with the frequency predicted by the dispersion relation derived under ideal conditions wherein the temperature is zero and the boundary is located at an infinite distance from the plasma, it is observed that the absolute value of the observed frequency is systematically higher than the theoretical prediction. Experimental examinations and numerical calculations indicate that the upward shift of the eigenmode frequency cannot be accounted for solely by the finite temperature effect, but is significantly affected by image charges induced on the conducting boundary and the resulting distortion of the density profile from the theoretical expectation.

Absolute Radiation Measurements in Earth and Mars Entry Conditions

NASA Technical Reports Server (NTRS)

Cruden, Brett A.

2014-01-01

This paper reports on the measurement of radiative heating for shock heated flows which simulate conditions for Mars and Earth entries. Radiation measurements are made in NASA Ames' Electric Arc Shock Tube at velocities from 3-15 km/s in mixtures of N2/O2 and CO2/N2/Ar. The technique and limitations of the measurement are summarized in some detail. The absolute measurements will be discussed in regards to spectral features, radiative magnitude and spatiotemporal trends. Via analysis of spectra it is possible to extract properties such as electron density, and rotational, vibrational and electronic temperatures. Relaxation behind the shock is analyzed to determine how these properties relax to equilibrium and are used to validate and refine kinetic models. It is found that, for some conditions, some of these values diverge from non-equilibrium indicating a lack of similarity between the shock tube and free flight conditions. Possible reasons for this are discussed.

Observations of the electron density perturbation in the cusp irregularities during the ICI-2 campaign

NASA Astrophysics Data System (ADS)

Abe, Takumi; Moen, J. I.

The ICI-2 (Investigation of Cusp Irregularities-2) sounding rocket campaign was conducted in Svalbard, Norway on December 2008. The scientific objective of ICI-2 is to investigate genera-tion mechanism(s) of coherent HF radar backscatter targets. Strong coherent HF backscatter echoes are well-known phenomena in the polar ionospheric cusp, and are thought to result from field-aligned plasma irregularities with decameter scale length. However, the generation mech-anism of backscatter targets has not yet been understood, and even the altitude profile of HF cusp backscatter is unknown. The ICI-2 rocket was launched at 10:35:10 UT at Ny-˚lesund, A and reached an apogee of 330 km at about 5 minutes after the launch. All onboard systems functioned flawlessly. A comprehensive measurement of the electron density, low energy elec-tron flux, medium energy particle flux, AC and DC electric fields was conducted to exploit the potential role of the gradient drift instability versus the other suggested mechanisms. We present a result obtained from a Fixed-Biased Probe (FBP) which was aimed at measuring fine-scale (< 1 m) electron density perturbation. Our analysis of the FBP data during the rocket's flight indicates that the rocket traversed HF backscatter regions where the electron density perturbation is relatively large. The power spectrum analysis of the electron density shows that the amplitude increases not only in the decameter wavelength but also in the broad range of frequency. Characteristic features of the electron density perturbation are summarized as follows: 1) A strong perturbation of the electron density was observed by the FBP when the ICI-2 rocket passed through a front side of the poleward moving 630 nm emission region which was identified by the all-sky imager. This means that the electron density perturbation and the 630 nm emission are observed to coexist in the same region. 2) The absolute value of the electron density becomes larger in the disturbed region than in the surrounding region. The electron density gradient in the boundary with the outer region is larger in the equatorward side than in the poleward side. 3) The amplitude of the electron density perturbation is remarkably large in the equatorward edge rather than the poleward boundaries. 4) The FBP identified the electron density perturbation at three different altitudes during the rocket flight. This indicates that the perturbation likely exists not only within the narrow limits but in a larger extent in the vertical direction.

Structure elucidation and absolute stereochemistry of isomeric monoterpene chromane esters.

PubMed

Batista, João M; Batista, Andrea N L; Mota, Jonas S; Cass, Quezia B; Kato, Massuo J; Bolzani, Vanderlan S; Freedman, Teresa B; López, Silvia N; Furlan, Maysa; Nafie, Laurence A

2011-04-15

Six novel monoterpene chromane esters were isolated from the aerial parts of Peperomia obtusifolia (Piperaceae) using chiral chromatography. This is the first time that chiral chromane esters of this kind, ones with a tethered chiral terpene, have been isolated in nature. Due to their structural features, it is not currently possible to assess directly their absolute stereochemistry using any of the standard classical approaches, such as X-ray crystallography, NMR, optical rotation, or electronic circular dichroism (ECD). Herein we report the absolute configuration of these molecules, involving four chiral centers, using vibrational circular dichroism (VCD) and density functional theory (DFT) (B3LYP/6-31G*) calculations. This work further reinforces the capability of VCD to determine unambiguously the absolute configuration of structurally complex molecules in solution, without crystallization or derivatization, and demonstrates the sensitivity of VCD to specify the absolute configuration for just one among a number of chiral centers. We also demonstrate the sufficiency of using the so-called inexpensive basis set 6-31G* compared to the triple-ζ basis set TZVP for absolute configuration analysis of larger molecules using VCD. Overall, this work extends our knowledge of secondary metabolites in plants and provides a straightforward way to determine the absolute configuration of complex natural products involving a chiral parent moiety combined with a chiral terpene adduct.

Measuring liquid density using Archimedes' principle

NASA Astrophysics Data System (ADS)

Hughes, Stephen W.

2006-09-01

A simple technique is described for measuring absolute and relative liquid density based on Archimedes' principle. The technique involves placing a container of the liquid under test on an electronic balance and suspending a probe (e.g. a glass marble) attached to a length of line beneath the surface of the liquid. If the volume of the probe is known, the density of liquid is given by the difference between the balance reading before and after immersion of the probe divided by the volume of the probe. A test showed that the density of water at room temperature could be measured to an accuracy and precision of 0.01 ± 0.1%. The probe technique was also used to measure the relative density of milk, Coca-Cola, fruit juice, olive oil and vinegar.

Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru2+-Ru3+ Self-Exchange Electron Transfer.

PubMed

Zeng, Xiancheng; Hu, Xiangqian; Yang, Weitao

2012-12-11

A fragment-based fractional number of electron (FNE) approach, is developed to study entire electron transfer (ET) processes from the electron donor region to the acceptor region in condensed phase. Both regions are described by the density-fragment interaction (DFI) method while FNE as an efficient ET order parameter is applied to simulate the electron transfer process. In association with the QM/MM energy expression, the DFI-FNE method is demonstrated to describe ET processes robustly with the Ru 2+ -Ru 3+ self-exchange ET as a proof-of-concept example. This method allows for systematic calculations of redox free energies, reorganization energies, and electronic couplings, and the absolute ET rate constants within the Marcus regime.

Development and characterization of plasma targets for controlled injection of electrons into laser-driven wakefields

NASA Astrophysics Data System (ADS)

Kleinwaechter, Tobias; Goldberg, Lars; Palmer, Charlotte; Schaper, Lucas; Schwinkendorf, Jan-Patrick; Osterhoff, Jens

2012-10-01

Laser-driven wakefield acceleration within capillary discharge waveguides has been used to generate high-quality electron bunches with GeV-scale energies. However, owing to fluctuations in laser and plasma conditions in combination with a difficult to control self-injection mechanism in the non-linear wakefield regime these bunches are often not reproducible and can feature large energy spreads. Specialized plasma targets with tailored density profiles offer the possibility to overcome these issues by controlling the injection and acceleration processes. This requires precise manipulation of the longitudinal density profile. Therefore our target concept is based on a capillary structure with multiple gas in- and outlets. Potential target designs are simulated using the fluid code OpenFOAM and those meeting the specified criteria are fabricated using femtosecond-laser machining of structures into sapphire plates. Density profiles are measured over a range of inlet pressures utilizing gas-density profilometry via Raman scattering and pressure calibration with longitudinal interferometry. In combination these allow absolute density mapping. Here we report the preliminary results.

Spectroscopy peculiarities of thermal plasma of electric arc discharge between electrodes with Zn admixtures

NASA Astrophysics Data System (ADS)

Semenyshyn, R. V.; Veklich, A. N.; Babich, I. L.; Boretskij, V. F.

2014-10-01

Plasma of the free burning electric arc between Ag-SnO2-ZnO composite electrodes as well as brass electrodes were investigated. The plasma temperature distributions were obtained by Boltzmann plot method involving Cu I, Ag I or Zn I spectral line emissions. The electron density distributions were obtained from the width and from absolute intensity of spectral lines. The laser absorption spectroscopy was used for measurement of copper atom concentration in plasma. Plasma equilibrium composition was calculated using two independent groups of experimental values (temperature and copper atom concentration, temperature and electron density). It was found that plasma of the free burning electric arc between brass electrodes is in local thermodynamical equilibrium. The experimental verification of the spectroscopic data of Zn I spectral lines was carried out.

The upgrade of the Thomson scattering system for measurement on the C-2/C-2U devices.

PubMed

Zhai, K; Schindler, T; Kinley, J; Deng, B; Thompson, M C

2016-11-01

The C-2/C-2U Thomson scattering system has been substantially upgraded during the latter phase of C-2/C-2U program. A Rayleigh channel has been added to each of the three polychromators of the C-2/C-2U Thomson scattering system. Onsite spectral calibration has been applied to avoid the issue of different channel responses at different spots on the photomultiplier tube surface. With the added Rayleigh channel, the absolute intensity response of the system is calibrated with Rayleigh scattering in argon gas from 0.1 to 4 Torr, where the Rayleigh scattering signal is comparable to the Thomson scattering signal at electron densities from 1 × 10 13 to 4 × 10 14 cm -3 . A new signal processing algorithm, using a maximum likelihood method and including detailed analysis of different noise contributions within the system, has been developed to obtain electron temperature and density profiles. The system setup, spectral and intensity calibration procedure and its outcome, data analysis, and the results of electron temperature/density profile measurements will be presented.

Enantiomeric high-performance liquid chromatography resolution and absolute configuration of 6β-benzoyloxy-3α-tropanol.

PubMed

Muñoz, Marcelo A; González, Natalia; Joseph-Nathan, Pedro

2016-07-01

The absolute configuration of the naturally occurring isomers of 6β-benzoyloxy-3α-tropanol (1) has been established by the combined use of chiral high-performance liquid chromatography with electronic circular dichroism detection and optical rotation detection. For this purpose (±)-1, prepared in two steps from racemic 6-hydroxytropinone (4), was subjected to chiral high-performance liquid chromatography with electronic circular dichroism and optical rotation detection allowing the online measurement of both chiroptical properties for each enantiomer, which in turn were compared with the corresponding values obtained from density functional theory calculations. In an independent approach, preparative high-performance liquid chromatography separation using an automatic fraction collector, yielded an enantiopure sample of OR (+)-1 whose vibrational circular dichroism spectrum allowed its absolute configuration assignment when the bands in the 1100-950 cm(-1) region were compared with those of the enantiomers of esters derived from 3α,6β-tropanediol. In addition, an enantiomerically enriched sample of 4, instead of OR (±)-4, was used for the same transformation sequence, whose high-performance liquid chromatography follow-up allowed their spectroscopic correlation. All evidences lead to the OR (+)-(1S,3R,5S,6R) and OR (-)-(1R,3S,5R,6S) absolute configurations, from where it follows that samples of 1 isolated from Knightia strobilina and Erythroxylum zambesiacum have the OR (+)-(1S,3R,5S,6R) absolute configuration, while the sample obtained from E. rotundifolium has the OR (-)-(1R,3S,5R,6S) absolute configuration. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Measurements of ionic structure in shock compressed lithium hydride from ultrafast x-ray Thomson scattering.

PubMed

Kritcher, A L; Neumayer, P; Brown, C R D; Davis, P; Döppner, T; Falcone, R W; Gericke, D O; Gregori, G; Holst, B; Landen, O L; Lee, H J; Morse, E C; Pelka, A; Redmer, R; Roth, M; Vorberger, J; Wünsch, K; Glenzer, S H

2009-12-11

We present the first ultrafast temporally, spectrally, and angularly resolved x-ray scattering measurements from shock-compressed matter. The experimental spectra yield the absolute elastic and inelastic scattering intensities from the measured density of free electrons. Laser-compressed lithium-hydride samples are well characterized by inelastic Compton and plasmon scattering of a K-alpha x-ray probe providing independent measurements of temperature and density. The data show excellent agreement with the total intensity and structure when using the two-species form factor and accounting for the screening of ion-ion interactions.

Effect of Mass Flow on Stack Eductor Performance.

DTIC Science & Technology

1984-06-01

absolute viscosity, lbf-sec/ft2 - density, Ibm/ft 3 "function of" ENGLISH LETTER SYMBOLS 2 A - area, in , ft B - atmospheric pressure, in Hg c - sonic... absolute temperature ratio T* - tertiary flow to primary flow absolute temperature t ratio - secondary -o primary mass flow rate ratio W* - tertiary to...secondary to primary absolute Tp temperature ratio TiL tertiary to primary absolute -TE temperature ratio secondary to primary flow density ratio

Measurements of neutral helium density in helicon plasmas.

PubMed

Houshmandyar, Saeid; Sears, Stephanie H; Thakur, Saikat Chakraborty; Carr, Jerry; Galante, Matthew E; Scime, Earl E

2010-10-01

Laser-induced-fluorescence (LIF) is used to measure the density of helium atoms in a helicon plasma source. For a pump wavelength of 587.725 nm (vacuum) and laser injection along the magnetic field, the LIF signal exhibits a signal decrease at the Doppler shifted central wavelength. The drop in signal results from the finite optical depth of the plasma and the magnitude of the decrease is proportional to the density of excited state neutral atoms. Using Langmuir probe measurements of plasma density and electron temperature and a collisional-radiative model, the absolute ground state neutral density is calculated from the optical depth measurements. Optimal plasma performance, i.e., the largest neutral depletion on the axis of the system, is observed for antenna frequencies of 13.0 and 13.5 MHz and magnetic field strengths of 550-600 G.

Simultaneous multiplicative column-normalized method (SMART) for 3-D ionosphere tomography in comparison to other algebraic methods

NASA Astrophysics Data System (ADS)

Gerzen, T.; Minkwitz, D.

2016-01-01

The accuracy and availability of satellite-based applications like GNSS positioning and remote sensing crucially depends on the knowledge of the ionospheric electron density distribution. The tomography of the ionosphere is one of the major tools to provide link specific ionospheric corrections as well as to study and monitor physical processes in the ionosphere. In this paper, we introduce a simultaneous multiplicative column-normalized method (SMART) for electron density reconstruction. Further, SMART+ is developed by combining SMART with a successive correction method. In this way, a balancing between the measurements of intersected and not intersected voxels is realised. The methods are compared with the well-known algebraic reconstruction techniques ART and SART. All the four methods are applied to reconstruct the 3-D electron density distribution by ingestion of ground-based GNSS TEC data into the NeQuick model. The comparative case study is implemented over Europe during two periods of the year 2011 covering quiet to disturbed ionospheric conditions. In particular, the performance of the methods is compared in terms of the convergence behaviour and the capability to reproduce sTEC and electron density profiles. For this purpose, independent sTEC data of four IGS stations and electron density profiles of four ionosonde stations are taken as reference. The results indicate that SMART significantly reduces the number of iterations necessary to achieve a predefined accuracy level. Further, SMART+ decreases the median of the absolute sTEC error up to 15, 22, 46 and 67 % compared to SMART, SART, ART and NeQuick respectively.

Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

PubMed

Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon

2016-08-25

This study investigates the possibility of detecting relativistic effects and electron correlation in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury (HgPh2) and triphenyl bismuth (BiPh3). In detail, the importance of electron correlation (ECORR), relativistic effects (REL) [distinguishing between total, scalar and spin-orbit (SO) coupling relativistic effects] and picture change error (PCE) on the theoretical electron density, its topology and its Laplacian using infinite order two component (IOTC) wave functions is discussed. This is to develop an understanding of the order of magnitude and shape of these different effects as they manifest in the electron density. Subsequently, the same effects are considered for the theoretical structure factors. It becomes clear that SO and PCE are negligible, but ECORR and scalar REL are important in low- and medium-order reflections on absolute and relative scales-not in the high-order region. As a further step, Hirshfeld atom refinement (HAR) and subsequent X-ray constrained wavefunction (XCW) fitting have been performed for the compound HgPh2 with various relativistic and nonrelativistic wave functions against the experimental structure factors. IOTC calculations of theoretical structure factors and relativistic HAR as well as relativistic XCW fitting are presented for the first time, accounting for both scalar and spin-orbit relativistic effects.

Optical-model potential for electron and positron elastic scattering by atoms

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

Salvat, Francesc

2003-07-01

An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkurmore » approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from {approx}100 eV up to {approx}5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.« less

Excitation of atomic nitrogen by electron impact

NASA Technical Reports Server (NTRS)

Stone, E. J.; Zipf, E. C.

1972-01-01

Absolute cross sections were measured for the excitation of the N I(1134, 1164, 1168, 1200, 1243, and 1743 A) multiplets by electron impact on atomic nitrogen. The presence of vibrationally excited molecular nitrogen in the discharged gas was confirmed, and its effect on the measurements is discussed. The ratio of the oscillator strengths of the 1200 and 1134 A resonance transitions is presented, as well as the branching ratio for the N I(1311/1164 A) multiplets. Striking differences in the distribution of intensity between the spectra of atomic nitrogen and molecular nitrogen excited by energetic electrons suggest an optical method for measuring the density of atomic nitrogen in the upper atmosphere.

Absolute atomic oxygen density measurements for nanosecond-pulsed atmospheric-pressure plasma jets using two-photon absorption laser-induced fluorescence spectroscopy

NASA Astrophysics Data System (ADS)

Jiang, C.; Carter, C.

2014-12-01

Nanosecond-pulsed plasma jets that are generated under ambient air conditions and free from confinement of electrodes have become of great interest in recent years due to their promising applications in medicine and dentistry. Reactive oxygen species that are generated by nanosecond-pulsed, room-temperature non-equilibrium He-O2 plasma jets among others are believed to play an important role during the bactericidal or sterilization processes. We report here absolute measurements of atomic oxygen density in a 1 mm-diameter He/(1%)O2 plasma jet at atmospheric pressure using two-photon absorption laser-induced fluorescence spectroscopy. Oxygen number density on the order of 1013 cm-3 was obtained in a 150 ns, 6 kV single-pulsed plasma jet for an axial distance up to 5 mm above the device nozzle. Temporally resolved O density measurements showed that there are two maxima, separated in time by 60-70 µs, and a total pulse duration of 260-300 µs. Electrostatic modeling indicated that there are high-electric-field regions near the nozzle exit that may be responsible for the observed temporal behavior of the O production. Both the field-distribution-based estimation of the time interval for the O number density profile and a pulse-energy-dependence study confirmed that electric-field-dependent, direct and indirect electron-induced processes play important roles for O production.

Origins and Scaling of Hot-Electron Preheat in Ignition-Scale Direct-Drive Inertial Confinement Fusion Experiments

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

Rosenberg, M. J.; Solodov, A. A.; Myatt, J. F.

Planar laser-plasma interaction (LPI) experiments at the National Ignition Facility (NIF) have allowed access for the rst time to regimes of electron density scale length (~500 to 700 μm), electron temperature (~3 to 5 keV), and laser intensity (6 to 16 x 10 14 W/cm 2) that are relevant to direct-drive inertial confinement fusion ignition. Unlike in shorter-scale-length plasmas on OMEGA, scattered-light data on the NIF show that the near-quarter-critical LPI physics is dominated by stimulated Raman scattering (SRS) rather than by two-plasmon decay (TPD). This difference in regime is explained based on absolute SRS and TPD threshold considerations. SRSmore » sidescatter tangential to density contours and other SRS mechanisms are observed. The fraction of laser energy converted to hot electrons is ~0.7% to 2.9%, consistent with observed levels of SRS. The intensity threshold for hot-electron production is assessed, and the use of a Si ablator slightly increases this threshold from ~4 x 10 14 to ~6 x 10 14 W/cm 2. These results have significant implications for mitigation of LPI hot-electron preheat in direct-drive ignition designs.« less

Origins and Scaling of Hot-Electron Preheat in Ignition-Scale Direct-Drive Inertial Confinement Fusion Experiments

DOE PAGES

Rosenberg, M. J.; Solodov, A. A.; Myatt, J. F.; ...

2018-01-29

Planar laser-plasma interaction (LPI) experiments at the National Ignition Facility (NIF) have allowed access for the rst time to regimes of electron density scale length (~500 to 700 μm), electron temperature (~3 to 5 keV), and laser intensity (6 to 16 x 10 14 W/cm 2) that are relevant to direct-drive inertial confinement fusion ignition. Unlike in shorter-scale-length plasmas on OMEGA, scattered-light data on the NIF show that the near-quarter-critical LPI physics is dominated by stimulated Raman scattering (SRS) rather than by two-plasmon decay (TPD). This difference in regime is explained based on absolute SRS and TPD threshold considerations. SRSmore » sidescatter tangential to density contours and other SRS mechanisms are observed. The fraction of laser energy converted to hot electrons is ~0.7% to 2.9%, consistent with observed levels of SRS. The intensity threshold for hot-electron production is assessed, and the use of a Si ablator slightly increases this threshold from ~4 x 10 14 to ~6 x 10 14 W/cm 2. These results have significant implications for mitigation of LPI hot-electron preheat in direct-drive ignition designs.« less

Origins and Scaling of Hot-Electron Preheat in Ignition-Scale Direct-Drive Inertial Confinement Fusion Experiments

NASA Astrophysics Data System (ADS)

Rosenberg, M. J.; Solodov, A. A.; Myatt, J. F.; Seka, W.; Michel, P.; Hohenberger, M.; Short, R. W.; Epstein, R.; Regan, S. P.; Campbell, E. M.; Chapman, T.; Goyon, C.; Ralph, J. E.; Barrios, M. A.; Moody, J. D.; Bates, J. W.

2018-01-01

Planar laser-plasma interaction (LPI) experiments at the National Ignition Facility (NIF) have allowed access for the first time to regimes of electron density scale length (˜500 to 700 μ m ), electron temperature (˜3 to 5 keV), and laser intensity (6 to 16 ×1014 W /cm2 ) that are relevant to direct-drive inertial confinement fusion ignition. Unlike in shorter-scale-length plasmas on OMEGA, scattered-light data on the NIF show that the near-quarter-critical LPI physics is dominated by stimulated Raman scattering (SRS) rather than by two-plasmon decay (TPD). This difference in regime is explained based on absolute SRS and TPD threshold considerations. SRS sidescatter tangential to density contours and other SRS mechanisms are observed. The fraction of laser energy converted to hot electrons is ˜0.7 % to 2.9%, consistent with observed levels of SRS. The intensity threshold for hot-electron production is assessed, and the use of a Si ablator slightly increases this threshold from ˜4×10 14 to ˜6 ×1014 W /cm2 . These results have significant implications for mitigation of LPI hot-electron preheat in direct-drive ignition designs.

Auroral photometry from the atmosphere Explorer satellite

NASA Technical Reports Server (NTRS)

Rees, M. H.; Abreu, V. J.

1984-01-01

Attention is given to the ability of remote sensing from space to yield quantitative auroral and ionospheric parametrers, in view of the auroral measurements made during two passes of the Explorer C satellite over the Poker Flat Optical Observatory and the Chatanika Radar Facility. The emission rate of the N2(+) 4278 A band computed from intensity measurements of energetic auroral electrons has tracked the same spetral feature that was measured remotely from the satellite over two decades of intensity, providing a stringent test for the measurement of atmospheric scattering effects. It also verifies the absolute intensity with respect to ground-based photometric measurements. In situ satellite measurments of ion densities and ground based electron density profile radar measurements provide a consistent picture of the ionospheric response to auroral input, while also predicting the observed optical emission rate.

Equilibrium theory of cylindrical discharges with special application to helicons

NASA Astrophysics Data System (ADS)

Curreli, Davide; Chen, Francis F.

2011-11-01

Radiofrequency discharges used in industry often have centrally peaked plasma density profiles n(r) although ionization is localized at the edge, even in the presence of a dc magnetic field. This can be explained with a simple cylindrical model in one dimension as long as the short-circuit effect at the endplates causes a Maxwellian electron distribution. Surprisingly, a universal profile can be obtained, which is self-similar for all discharges with uniform electron temperature Te and neutral density nn. When all collisions and ionizations are radially accounted for, the ion drift velocity toward the wall reaches the Bohm velocity at a radius which can be identified with the sheath edge, thus obviating a pre-sheath calculation. For non-uniform Te and nn, the profiles change slightly but are always peaked on axis. For helicon discharges, iteration with the HELIC code for antenna-wave coupling yields profiles consistent with both energy deposition and diffusion profiles. Calculated density is in absolute-value agreement with experiment.

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

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

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entiremore » ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.« less

New Thomson scattering diagnostic on RFX-mod.

PubMed

Alfier, A; Pasqualotto, R

2007-01-01

This article describes the completely renovated Thomson scattering (TS) diagnostic employed in the modified Reversed Field eXperiment (RFX-mod) since it restarted operation in 2005. The system measures plasma electron temperature and density profiles along an equatorial diameter, measuring in 84 positions with 7 mm spatial resolution. The custom built Nd:YLF laser produces a burst of 10 pulses at 50 Hz with energy of 3 J, providing ten profile measurements in a plasma discharge of about 300 ms duration. An optical delay system accommodates three scattering volumes in each of the 28 interference filter spectrometers. Avalanche photodiodes detect the Thomson scattering signals and allow them to be recorded by means of waveform digitizers. Electron temperature is obtained using an alternative relative calibration method, based on the use of a supercontinuum light source. Rotational Raman scattering in nitrogen has supplied the absolute calibration for the electron density measurements. During RFX-mod experimental campaigns in 2005, the TS diagnostic has demonstrated its performance, routinely providing reliable high resolution profiles.

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

PubMed Central

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

2012-01-01

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

Inductively-coupled plasmas in pure chlorine: comparison experiments/HPEM

NASA Astrophysics Data System (ADS)

Booth, Jean-Paul; Sirse, Nishant; Azamoum, Yasmina; Chabert, Pascal

2012-10-01

Inductively-coupled plasmas in chlorine-based gas mixtures are widely used for etching of nanometric features in silicon for CMOS device manufacture. This system is also of considerable fundamental interest as an archetype of strongly electronegative plasmas in a simple gas, for which reliable techniques exist to measure the densities of all key species. As such, it is an ideal test-bed for comparison of simulations to experiment. We have developed a technique based on two-photon Laser-Induced Fluorescence to determine the absolute Cl atom density. The Cl surface recombination coefficient was determined from time-resolved measurements in the afterglow. Electron densities were determined by microwave hairpin resonator and EEDF's were measured by Langmuir probe. Whereas the HPEM results were in good agreement at lower pressures (below 10mTorr), electron densities are increasingly underestimated at higher pressures. The gas temperature was measured by Doppler-resolved Infra-red Laser Absorption spectroscopy of Ar metastable atoms (with a small fraction Ar added). At higher pressures the gas temperature was considerably underestimated by the model. The concomitant overestimation of the gas density is a major reason for the disagreement between model and experiment.

Emission- and fluorescence-spectroscopic investigation of a glow discharge plasma: absolute number density of radiative and nonradiative atoms in the negative glow.

PubMed

Takubo, Y; Sato, T; Asaoka, N; Kusaka, K; Akiyama, T; Muroo, K; Yamamoto, M

2008-01-01

The excited-state atom densities in the negative glow of a direct-current glow discharge are derived from the spectral-line intensity of radiative atoms and the resonance-fluorescence photon flux of nonradiative atoms. The discharge is operated in a helium-argon gas mixture (molar fraction ratio 91:9; total gas pressure 5 Torr) at a dc current of 0.7-1.2 mA. The observations are made in the region of the maximum luminance in the cathode region, where high-energy electrons accelerated in the cathode fall are injected into the negative glow. The emission intensities of the He I, He II, Ar I, and Ar II spectral lines are measured with a calibrated tungsten ribbon lamp as an absolute spectral-radiance standard. Fluorescence photons scattered by helium and argon atoms in the metastable state and argon atoms in the resonance state are detected by the laser-induced fluorescence (LIF) method with the Rayleigh scattering of nitrogen molecules as an absolute standard of scattering cross section. The laser absorption method is incorporated to confirm the result of the LIF measurement. Excitation energies of the measured spectral lines range from 11.6 (Ar I) to 75.6 eV (He II), where the excitation energy is measured from the ground state of the neutral atom on the assumption that, in the plasma of this study, both the neutral and the ionic lines are excited by electron impact in a single-step process from the ground state of the corresponding neutral atoms. Experimental evidence is shown for the validity of this assumption.

Numerical study of plasma generation process and internal antenna heat loadings in J-PARC RF negative ion source

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

Shibata, T., E-mail: shibat@post.j-parc.jp; Ueno, A.; Oguri, H.

A numerical model of plasma transport and electromagnetic field in the J-PARC (Japan Proton Accelerator Research Complex) radio frequency ion source has been developed to understand the relation between antenna coil heat loadings and plasma production/transport processes. From the calculation, the local plasma density increase is observed in the region close to the antenna coil. Electrons are magnetized by the magnetic field line with absolute magnetic flux density 30–120 Gauss which leads to high local ionization rate. The results suggest that modification of magnetic configuration can be made to reduce plasma heat flux onto the antenna.

Density functional calculations of the Mössbauer parameters in hexagonal ferrite SrFe12O19

NASA Astrophysics Data System (ADS)

Ikeno, Hidekazu

2018-03-01

Mössbauer parameters in a magnetoplumbite-type hexagonal ferrite, SrFe12O19, are computed using the all-electron band structure calculation based on the density functional theory. The theoretical isomer shift and quadrupole splitting are consistent with experimentally obtained values. The absolute values of hyperfine splitting parameters are found to be underestimated, but the relative scale can be reproduced. The present results validate the site-dependence of Mössbauer parameters obtained by analyzing experimental spectra of hexagonal ferrites. The results also show the usefulness of theoretical calculations for increasing the reliability of interpretation of the Mössbauer spectra.

Feasibility of line-ratio spectroscopy on helium and neon as edge diagnostic tool for Wendelstein 7-X

DOE PAGES

Barbui, T.; Krychowiak, M.; König, R.; ...

2016-09-27

A beam emission spectroscopy system on thermal helium (He) and neon (Ne) has been set up at Wendelstein 7-X to measure edge electron temperature and density profiles utilizing the line-ratio technique or its extension by the analysis of absolutely calibrated line emissions. The setup for a first systematic test of these techniques of quantitative atomic spectroscopy in the limiter startup phase (OP1.1) is reported together with first measured profiles. Lastly, this setup and the first results are an important test for developing the technique for the upcoming high density, low temperature island divertor regime.

Impurity identifications, concentrations and particle fluxes from spectral measurements of the EXTRAP T2R plasma

NASA Astrophysics Data System (ADS)

Menmuir, S.; Kuldkepp, M.; Rachlew, E.

2006-10-01

An absolute intensity calibrated 0.5 m spectrometer with optical multi-channel analyser detector was used to observe the visible-UV radiation from the plasma in the EXTRAP T2R reversed field pinch experiment. Spectral lines were identified indicating the presence of oxygen, chromium, iron and molybdenum impurities in the hydrogen plasma. Certain regions of interest were examined in more detail and at different times in the plasma discharge. Impurity concentration calculations were made using the absolute intensities of lines of OIV and OV measured at 1-2 ms into the discharge generating estimates of the order of 0.2% of ne in the central region rising to 0.7% of ne at greater radii for OIV and 0.3% rising to 0.6% for OV. Edge electron temperatures of 0.5-5 eV at electron densities of 5-10×1011 cm-3 were calculated from the measured relative intensities of hydrogen Balmer lines. The absolute intensities of hydrogen lines and of multiplets of neutral chromium and molybdenum were used to determine particle fluxes (at 4-5 ms into the plasma) of the order 1×1016, 7×1013 and 3×1013 particles cm-2 s-1, respectively.

The upgrade of the Thomson scattering system for measurement on the C-2/C-2U devices

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

Zhai, K.; Schindler, T.; Kinley, J.

The C-2/C-2U Thomson scattering system has been substantially upgraded during the latter phase of C-2/C-2U program. A Rayleigh channel has been added to each of the three polychromators of the C-2/C-2U Thomson scattering system. Onsite spectral calibration has been applied to avoid the issue of different channel responses at different spots on the photomultiplier tube surface. With the added Rayleigh channel, the absolute intensity response of the system is calibrated with Rayleigh scattering in argon gas from 0.1 to 4 Torr, where the Rayleigh scattering signal is comparable to the Thomson scattering signal at electron densities from 1 × 10{supmore » 13} to 4 × 10{sup 14} cm{sup −3}. A new signal processing algorithm, using a maximum likelihood method and including detailed analysis of different noise contributions within the system, has been developed to obtain electron temperature and density profiles. The system setup, spectral and intensity calibration procedure and its outcome, data analysis, and the results of electron temperature/density profile measurements will be presented.« less

The Thomson scattering diagnostic at Wendelstein 7-X and its performance in the first operation phase

NASA Astrophysics Data System (ADS)

Bozhenkov, S. A.; Beurskens, M.; Dal Molin, A.; Fuchert, G.; Pasch, E.; Stoneking, M. R.; Hirsch, M.; Höfel, U.; Knauer, J.; Svensson, J.; Trimino Mora, H.; Wolf, R. C.

2017-10-01

The optimized stellarator Wendelstein 7-X started operation in December 2015 with a 10 week limiter campaign. Divertor experiments will begin in the second half of 2017. The W7-X Thomson scattering system is an essential diagnostic for electron density and temperature profiles. In this paper the Thomson scattering diagnostic is described in detail, including its design, calibration, data evaluation and first experimental results. Plans for further development are also presented. The W7-X Thomson system is a Nd:YAG setup with up to five lasers, two sets of light collection lenses viewing the entire plasma cross-section, fiber bundles and filter based polychromators. To reduce hardware costs, two or three scattering volumes are measured with a single polychromator. The relative spectral calibration is carried out with the aid of a broadband supercontinuum light source. The absolute calibration is performed by observing Raman scattering in nitrogen. The electron temperatures and densities are recovered by Bayesian modelling. In the first campaign, the diagnostic was equipped for 10 scattering volumes. It provided temperature profiles comparable to those measured using an electron cyclotron emission diagnostic and line integrated densities within 10% of those from a dispersion interferometer.

Absolute cross sections for electronic excitation of condensed tetrahydrofuran (THF) by 11-16 eV electrons.

PubMed

Lemelin, V; Bass, A D; Cloutier, P; Sanche, L

2016-11-07

Absolute cross section (CS) data on the interaction of low energy electrons with DNA and its molecular constituents are required as input parameters in Monte-Carlo type simulations, for several radiobiological applications. Previously [V. Lemelin et al., J. Chem. Phys. 144, 074701 (2016)], we measured absolute vibrational CSs for low-energy electron scattering from condensed tetrahydrofuran, a convenient surrogate for the deoxyribose. Here we report absolute electronic CSs for energy losses of between 6 and 11.5 eV, by electrons with energies between 11 and 16 eV. The variation of these CSs with incident electron energy shows no evidence of transient anion states, consistent with theoretical and other experimental results, indicating that initial electron capture leading to DNA strand breaks occurs primarily on DNA bases or the phosphate group.

Theoretical searches and spectral computations of preferred conformations of various absolute configurations for a cyclodipeptide, cordycedipeptide A from the culture liquid of Cordyceps sinensis

NASA Astrophysics Data System (ADS)

Mang, Chao-Yong; Liu, Cai-Ping; Liu, Guang-Ming; Jiang, Bei; Lan, Hai; Wu, Ke-Chen; Yan, Ya; Li, Hai-Fei; Yang, Ming-Hui; Zhao, Yu

2015-02-01

A cyclic dipeptide often has the multiple configurations and the abundant conformations. The density functional theory (DFT) method is used to search the preferred conformation of the most probable configuration for cordycedipeptide A isolated from the culture liquid of Cordyceps sinensis. The time-dependent DFT approach is exploited to describe the profile of electronic circular dichroism (CD). The calculated results show that the most probable configuration is 3S6R7S, whose preferred conformation has a negative optical rotation and a positive lowest energy electronic CD band.

Shapes of Magnetically Controlled Electron Density Structures in the Dayside Martian Ionosphere

NASA Astrophysics Data System (ADS)

Diéval, C.; Kopf, A. J.; Wild, J. A.

2018-05-01

Nonhorizontal localized electron density structures associated with regions of near-radial crustal magnetic fields are routinely detected via radar oblique echoes on the dayside of Mars with the ionospheric sounding mode of the Mars Advanced Radar for Subsurface and Ionospheric Sounding (MARSIS) radar onboard Mars Express. Previous studies mostly investigated these structures at a fixed plasma frequency and assumed that the larger apparent altitude of the structures compared to the normal surrounding ionosphere implied that they are bulges. However, the signal is subjected to dispersion when it propagates through the plasma, so interpretations based on the apparent altitude should be treated with caution. We go further by investigating the frequency dependence (i.e., the altitude dependence) of the shape of 48 density structure events, using time series of MARSIS electron density profiles corrected for signal dispersion. Four possible simplest shapes are detected in these time series, which can give oblique echoes: bulges, dips, downhill slopes, and uphill slopes. The altitude differences between the density structures and their edges are, in absolute value, larger at low frequency (high altitude) than at high frequency (low altitude), going from a few tens of kilometers to a few kilometers as frequency increases. Bulges dominate in numbers in most of the frequency range. Finally, the geographical extension of the density structures covers a wide range of crustal magnetic fields orientations, with near-vertical fields toward their center and near-horizontal fields toward their edges, as expected. Transport processes are suggested to be a key driver for these density structures.

Synthesis of the natural product building block 5-(3-bromophenyl)-4-hydroxy-5-methylhexan-2-one and its chiral characterization by using chiroptical spectroscopy.

PubMed

De Gussem, Ewoud; Cornelus, Jelle; Pieters, Sam; Van den Bossche, Dries; Van der Eycken, Johan; Herrebout, Wouter; Bultinck, Patrick

2013-10-07

The absolute configuration of 5-(3-bromophenyl)-4-hydroxy-5-methylhexan-2-one, an intermediate in the synthesis of various natural products, is assigned by using vibrational circular dichroism (VCD), electronic circular dichroism (ECD), and optical rotatory dispersion (ORD). Experimental spectra were compared to density functional theory (DFT) calculations of the molecule with known configuration. These three techniques independently confirm that the absolute configuration is (S)-5-(3-bromophenyl)-4-hydroxy-5-methylhexan-2-one, thus enabling us to assign the absolute configuration with high reliability. The reliability of the VCD analysis was assessed quantitatively by using the CompareVOA program. We found that, in cases in which the agreement between theory and experiment was very good, a value of 10 cm(-1) for the triangular weighting function gave a more-realistic discriminative power between enantiomers than the default value of 20 cm(-1). Copyright © 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.

Linear Stability Analysis of Gravitational Effects on a Low-Density Gas Jet Injected into a High-Density Medium

NASA Technical Reports Server (NTRS)

Lawson, Anthony L.; Parthasarathy, Ramkumar N.

2005-01-01

The objective of this study was to determine the effects of buoyancy on the absolute instability of low-density gas jets injected into high-density gas mediums. Most of the existing analyses of low-density gas jets injected into a high-density ambient have been carried out neglecting effects of gravity. In order to investigate the influence of gravity on the near-injector development of the flow, a spatio-temporal stability analysis of a low-density round jet injected into a high-density ambient gas was performed. The flow was assumed to be isothermal and locally parallel; viscous and diffusive effects were ignored. The variables were represented as the sum of the mean value and a normal-mode small disturbance. An ordinary differential equation governing the amplitude of the pressure disturbance was derived. The velocity and density profiles in the shear layer, and the Froude number (signifying the effects of gravity) were the three important parameters in this equation. Together with the boundary conditions, an eigenvalue problem was formulated. Assuming that the velocity and density profiles in the shear layer to be represented by hyperbolic tangent functions, the eigenvalue problem was solved for various values of Froude number. The Briggs-Bers criterion was combined with the spatio-temporal stability analysis to determine the nature of the absolute instability of the jet whether absolutely or convectively unstable. The roles of the density ratio, Froude number, Schmidt number, and the lateral shift between the density and velocity profiles on the absolute instability of the jet were determined. Comparisons of the results with previous experimental studies show good agreement when the effects of these variables are combined together. Thus, the combination of these variables determines how absolutely unstable the jet will be.

Accurate quantum yields by laser gain vs absorption spectroscopy - Investigation of Br/Br(asterisk) channels in photofragmentation of Br2 and IBr

NASA Technical Reports Server (NTRS)

Haugen, H. K.; Weitz, E.; Leone, S. R.

1985-01-01

Various techniques have been used to study photodissociation dynamics of the halogens and interhalogens. The quantum yields obtained by these techniques differ widely. The present investigation is concerned with a qualitatively new approach for obtaining highly accurate quantum yields for electronically excited states. This approach makes it possible to obtain an accuracy of 1 percent to 3 percent. It is shown that measurement of the initial transient gain/absorption vs the final absorption in a single time-resolved signal is a very accurate technique in the study of absolute branching fractions in photodissociation. The new technique is found to be insensitive to pulse and probe laser characteristics, molecular absorption cross sections, and absolute precursor density.

Behaviors of Absolute Densities of N, H, and NH3 at Remote Region of High-Density Radical Source Employing N2-H2 Mixture Plasmas

NASA Astrophysics Data System (ADS)

Chen, Shang; Kondo, Hiroki; Ishikawa, Kenji; Takeda, Keigo; Sekine, Makoto; Kano, Hiroyuki; Den, Shoji; Hori, Masaru

2011-01-01

For an innovation of molecular-beam-epitaxial (MBE) growth of gallium nitride (GaN), the measurements of absolute densities of N, H, and NH3 at the remote region of the radical source excited by plasmas have become absolutely imperative. By vacuum ultraviolet absorption spectroscopy (VUVAS) at a relatively low pressure of about 1 Pa, we obtained a N atom density of 9×1012 cm-3 for a pure nitrogen gas used, a H atom density of 7×1012 cm-3 for a gas composition of 80% hydrogen mixed with nitrogen gas were measured. The maximum density 2×1013 cm-3 of NH3 was measured by quadruple mass spectrometry (QMS) at H2/(N2+H2)=60%. Moreover, we found that N atom density was considerably affected by processing history, where the characteristic instability was observed during the pure nitrogen plasma discharge sequentially after the hydrogen-containing plasma discharge. These results indicate imply the importance of establishing radical-based processes to control precisely the absolute densities of N, H, and NH3 at the remote region of the radical source.

Origins and Scaling of Hot-Electron Preheat in Ignition-Scale Direct-Drive Inertial Confinement Fusion Experiments.

PubMed

Rosenberg, M J; Solodov, A A; Myatt, J F; Seka, W; Michel, P; Hohenberger, M; Short, R W; Epstein, R; Regan, S P; Campbell, E M; Chapman, T; Goyon, C; Ralph, J E; Barrios, M A; Moody, J D; Bates, J W

2018-02-02

Planar laser-plasma interaction (LPI) experiments at the National Ignition Facility (NIF) have allowed access for the first time to regimes of electron density scale length (∼500 to 700  μm), electron temperature (∼3 to 5 keV), and laser intensity (6 to 16×10^{14}  W/cm^{2}) that are relevant to direct-drive inertial confinement fusion ignition. Unlike in shorter-scale-length plasmas on OMEGA, scattered-light data on the NIF show that the near-quarter-critical LPI physics is dominated by stimulated Raman scattering (SRS) rather than by two-plasmon decay (TPD). This difference in regime is explained based on absolute SRS and TPD threshold considerations. SRS sidescatter tangential to density contours and other SRS mechanisms are observed. The fraction of laser energy converted to hot electrons is ∼0.7% to 2.9%, consistent with observed levels of SRS. The intensity threshold for hot-electron production is assessed, and the use of a Si ablator slightly increases this threshold from ∼4×10^{14} to ∼6×10^{14}  W/cm^{2}. These results have significant implications for mitigation of LPI hot-electron preheat in direct-drive ignition designs.

A radio telescope for the calibration of radio sources at 32 gigahertz

NASA Technical Reports Server (NTRS)

Gatti, M. S.; Stewart, S. R.; Bowen, J. G.; Paulsen, E. B.

1994-01-01

A 1.5-m-diameter radio telescope has been designed, developed, and assembled to directly measure the flux density of radio sources in the 32-GHz (Ka-band) frequency band. The main goal of the design and development was to provide a system that could yield the greatest absolute accuracy yet possible with such a system. The accuracy of the measurements have a heritage that is traceable to the National Institute of Standards and Technology. At the present time, the absolute accuracy of flux density measurements provided by this telescope system, during Venus observations at nearly closest approach to Earth, is plus or minus 5 percent, with an associated precision of plus or minus 2 percent. Combining a cooled high-electron mobility transistor low-noise amplifier, twin-beam Dicke switching antenna, and accurate positioning system resulted in a state-of-the-art system at 32 GHz. This article describes the design and performance of the system as it was delivered to the Owens Valley Radio Observatory to support direct calibrations of the strongest radio sources at Ka-band.

Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model.

PubMed

Xu, Peng; Zhang, Cai-Rong; Wang, Wei; Gong, Ji-Jun; Liu, Zi-Jiang; Chen, Hong-Shan

2018-04-10

The understanding of the excited-state properties of electron donors, acceptors and their interfaces in organic optoelectronic devices is a fundamental issue for their performance optimization. In order to obtain a balanced description of the different excitation types for electron-donor-acceptor systems, including the singlet charge transfer (CT), local excitations, and triplet excited states, several ab initio and density functional theory (DFT) methods for excited-state calculations were evaluated based upon the selected model system of benzene-tetracyanoethylene (B-TCNE) complexes. On the basis of benchmark calculations of the equation-of-motion coupled-cluster with single and double excitations method, the arithmetic mean of the absolute errors and standard errors of the electronic excitation energies for the different computational methods suggest that the M11 functional in DFT is superior to the other tested DFT functionals, and time-dependent DFT (TDDFT) with the Tamm-Dancoff approximation improves the accuracy of the calculated excitation energies relative to that of the full TDDFT. The performance of the M11 functional underlines the importance of kinetic energy density, spin-density gradient, and range separation in the development of novel DFT functionals. According to the TDDFT results, the performances of the different TDDFT methods on the CT properties of the B-TCNE complexes were also analyzed.

Particle visualization in high-power impulse magnetron sputtering. II. Absolute density dynamics

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

Britun, Nikolay, E-mail: nikolay.britun@umons.ac.be; Palmucci, Maria; Konstantinidis, Stephanos

2015-04-28

Time-resolved characterization of an Ar-Ti high-power impulse magnetron sputtering discharge has been performed. The present, second, paper of the study is related to the discharge characterization in terms of the absolute density of species using resonant absorption spectroscopy. The results on the time-resolved density evolution of the neutral and singly-ionized Ti ground state atoms as well as the metastable Ti and Ar atoms during the discharge on- and off-time are presented. Among the others, the questions related to the inversion of population of the Ti energy sublevels, as well as to re-normalization of the two-dimensional density maps in terms ofmore » the absolute density of species, are stressed.« less

Density Measurement of Compact Toroid with Mach-Zehnder Interferometer

NASA Astrophysics Data System (ADS)

Laufman-Wollitzer, Lauren; Endrizzi, Doug; Brookhart, Matt; Flanagan, Ken; Forest, Cary

2016-10-01

Utilizing a magnetized coaxial plasma gun (MCPG) built by Tri Alpha Energy, a dense compact toroid (CT) is created and injected at high speed into the Wisconsin Plasma Astrophysics Laboratory (WiPAL) vessel. A modified Mach-Zehnder interferometer from the Line-Tied Reconnection Experiment (LTRX) provides an absolute measurement of electron density. The interferometer is located such that the beam intersects the plasma across the diameter of the MCPG drift region before the CT enters the vessel. This placement ensures that the measurement is taken before the CT expand. Results presented will be used to further analyze characteristics of the CT. Funding provided by DoE, NSF, and WISE Summer Research.

Microwave air plasmas in capillaries at low pressure II. Experimental investigation

NASA Astrophysics Data System (ADS)

Stancu, G. D.; Leroy, O.; Coche, P.; Gadonna, K.; Guerra, V.; Minea, T.; Alves, L. L.

2016-11-01

This work presents an experimental study of microwave (2.45 GHz excitation frequency) micro-plasmas, generated in dry air (N2 80%: O2 20%) within a small radius silica capillary (345 µm inner radius) at low pressure (300 Pa) and low powers (80-130 W). Experimental diagnostics are performed using optical emission spectroscopy calibrated in absolute intensity. Axial-resolved measurements (50 µm spatial resolution) of atomic transitions N(3p4S)  →  N(3s4P) O(3p5P)  →  O(3s5S) and molecular transitions N2(C,v‧)  →  N2(B,v″) \\text{N}2+ (B,v‧)  →  \\text{N}2+ (X,v″) allow us to obtain, as a function of the coupled power, the absolute densities of N(3p4S), O(3p5P), N2(C), N2(B) and \\text{N}2+ (B), as well as the gas (rotational) temperature (700-1000 K), the vibrational temperature of N2(C,v) (7000-10 000 K) and the excitation temperatures of N2(C) and N2(B) (11 000 K). The analysis of the H β line-width gives an upper limiting value of 1013 cm-3 for the electron density; its axial variation (4  ×  1011-6  ×  1012 cm-3) being estimated by solving the wave electrodynamics equations for the present geometry, plasma length and electron-neutral collision frequency. The experimental results were compared with the results from a 0D model, presented in companion paper I [1], which couples the system of rate balance equations for the dominant neutral and charged plasma species to the homogeneous two-term electron Boltzmann equation, taking the measured gas temperature and the estimated electron density as input parameters. Good qualitative agreement is found between the measurements and calculations of the local species densities for various powers and axial positions. The dissociation degree of oxygen is found above 10%. Moreover, both the measurements and calculations show evidence of the non-equilibrium behavior of low-temperature plasmas, with vibrational and excitation temperatures at least ten times higher than the gas temperature. These observations confirm that low-pressure microwave micro-plasmas exhibit high-reactivity, and the present study shows that these features are controlled by electron kinetics, as expected.

Comparison of deuterated leucine, valine, and lysine in the measurement of human apolipoprotein A-I and B-100 kinetics

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

Lichtenstein, A.H.; Cohn, J.S.; Hachey, D.L.

1990-09-01

The production rates of apolipoprotein (apo)B-100 in very low density lipoprotein and in low density lipoprotein and apolipoprotein A-I in high density lipoprotein were determined using a primed-constant infusion of (5,5,5,-2H3)leucine, (4,4,4,-2H3)valine, and (6,6-2H2,1,2-13C2)lysine. The three stable isotope-labeled amino acids were administered simultaneously to determine whether absolute production rates calculated using a stochastic model were independent of the tracer species utilized. Three normolipidemic adult males were studied in the constantly fed state over a 15-h period. The absolute production rates of very low density lipoprotein apoB-100 were 11.4 +/- 5.8 (leucine), 11.2 +/- 6.8 (valine), and 11.1 +/- 5.4 (lysine)more » mg per kg per day (mean +/- SDM). The absolute production rates for low density lipoprotein apoB-100 were 8.0 +/- 4.7 (leucine), 7.5 +/- 3.8 (valine), and 7.5 +/- 4.2 (lysine) mg per kg per day. The absolute production rates for high density lipoprotein apoA-I were 9.7 +/- 0.2 (leucine), 9.4 +/- 1.7 (valine), and 9.1 +/- 1.3 (lysine) mg per kg per day. There were no statistically significant differences in absolute synthetic rates of the three apolipoproteins when the plateau isotopic enrichment values of very low density lipoprotein apoB-100 were used to define the isotopic enrichment of the intracellular precursor pool. Our data indicate that deuterated leucine, valine, or lysine provided similar results when used for the determination of apoA-I and apoB-100 absolute production rates within plasma lipoproteins as part of a primed-constant infusion protocol.« less

Improved cross-calibration of Thomson scattering and electron cyclotron emission with ECH on DIII-D

DOE PAGES

Brookman, M. W.; Austin, M. E.; McLean, A. G.; ...

2016-08-08

Thomson scattering (TS) produces n e profiles from measurement of scattered laser beam intensity. In the case of Rayleigh scattering, it provides a first calibration of the relation n e / ITS, which depends on many factors (e.g. laser alignment and power, optics, and measurement systems). On DIII-D, the n e calibration is adjusted for each laser and optic path against an absolute n e measurement from a density-driven cutoff on the 48 channel 2nd harmonic X-mode electron cyclotron emission (ECE) system. This method has been used to calibrate Thompson densities from the edge to near the core (r/a >more » 0.15). Application of core electron cyclotron heating improves the quality of cutoff and depth of its penetration into the core. ECH also changes underlying MHD activity. Furthermore, on the removal of ECH power, cutoff penetrates in from the edge to the core and channels fall successively and smoothly into cutoff. This improves the quality of the TS n e calibration while minimizing wall loading.« less

Novel Associations between Common Breast Cancer Susceptibility Variants and Risk-Predicting Mammographic Density Measures

PubMed Central

Stone, Jennifer; Thompson, Deborah J.; dos-Santos-Silva, Isabel; Scott, Christopher; Tamimi, Rulla M.; Lindstrom, Sara; Kraft, Peter; Hazra, Aditi; Li, Jingmei; Eriksson, Louise; Czene, Kamila; Hall, Per; Jensen, Matt; Cunningham, Julie; Olson, Janet E.; Purrington, Kristen; Couch, Fergus J.; Brown, Judith; Leyland, Jean; Warren, Ruth M. L.; Luben, Robert N.; Khaw, Kay-Tee; Smith, Paula; Wareham, Nicholas J.; Jud, Sebastian M.; Heusinger, Katharina; Beckmann, Matthias W.; Douglas, Julie A.; Shah, Kaanan P.; Chan, Heang-Ping; Helvie, Mark A.; Le Marchand, Loic; Kolonel, Laurence N.; Woolcott, Christy; Maskarinec, Gertraud; Haiman, Christopher; Giles, Graham G.; Baglietto, Laura; Krishnan, Kavitha; Southey, Melissa C.; Apicella, Carmel; Andrulis, Irene L.; Knight, Julia A.; Ursin, Giske; Grenaker Alnaes, Grethe I.; Kristensen, Vessela N.; Borresen-Dale, Anne-Lise; Gram, Inger Torhild; Bolla, Manjeet K.; Wang, Qin; Michailidou, Kyriaki; Dennis, Joe; Simard, Jacques; Paroah, Paul; Dunning, Alison M.; Easton, Douglas F.; Fasching, Peter A.; Pankratz, V. Shane; Hopper, John; Vachon, Celine M.

2015-01-01

Mammographic density measures adjusted for age and body mass index (BMI) are heritable predictors of breast cancer risk but few mammographic density-associated genetic variants have been identified. Using data for 10,727 women from two international consortia, we estimated associations between 77 common breast cancer susceptibility variants and absolute dense area, percent dense area and absolute non-dense area adjusted for study, age and BMI using mixed linear modeling. We found strong support for established associations between rs10995190 (in the region of ZNF365), rs2046210 (ESR1) and rs3817198 (LSP1) and adjusted absolute and percent dense areas (all p <10−5). Of 41 recently discovered breast cancer susceptibility variants, associations were found between rs1432679 (EBF1), rs17817449 (MIR1972-2: FTO), rs12710696 (2p24.1), and rs3757318 (ESR1) and adjusted absolute and percent dense areas, respectively. There were associations between rs6001930 (MKL1) and both adjusted absolute dense and non-dense areas, and between rs17356907 (NTN4) and adjusted absolute non-dense area. Trends in all but two associations were consistent with those for breast cancer risk. Results suggested that 18% of breast cancer susceptibility variants were associated with at least one mammographic density measure. Genetic variants at multiple loci were associated with both breast cancer risk and the mammographic density measures. Further understanding of the underlying mechanisms at these loci could help identify etiological pathways implicated in how mammographic density predicts breast cancer risk. PMID:25862352

Reconstructing Regional Ionospheric Electron Density: A Combined Spherical Slepian Function and Empirical Orthogonal Function Approach

NASA Astrophysics Data System (ADS)

Farzaneh, Saeed; Forootan, Ehsan

2018-03-01

The computerized ionospheric tomography is a method for imaging the Earth's ionosphere using a sounding technique and computing the slant total electron content (STEC) values from data of the global positioning system (GPS). The most common approach for ionospheric tomography is the voxel-based model, in which (1) the ionosphere is divided into voxels, (2) the STEC is then measured along (many) satellite signal paths, and finally (3) an inversion procedure is applied to reconstruct the electron density distribution of the ionosphere. In this study, a computationally efficient approach is introduced, which improves the inversion procedure of step 3. Our proposed method combines the empirical orthogonal function and the spherical Slepian base functions to describe the vertical and horizontal distribution of electron density, respectively. Thus, it can be applied on regional and global case studies. Numerical application is demonstrated using the ground-based GPS data over South America. Our results are validated against ionospheric tomography obtained from the constellation observing system for meteorology, ionosphere, and climate (COSMIC) observations and the global ionosphere map estimated by international centers, as well as by comparison with STEC derived from independent GPS stations. Using the proposed approach, we find that while using 30 GPS measurements in South America, one can achieve comparable accuracy with those from COSMIC data within the reported accuracy (1 × 1011 el/cm3) of the product. Comparisons with real observations of two GPS stations indicate an absolute difference is less than 2 TECU (where 1 total electron content unit, TECU, is 1016 electrons/m2).

Theoretical searches and spectral computations of preferred conformations of various absolute configurations for a cyclodipeptide, cordycedipeptide A from the culture liquid of Cordyceps sinensis.

PubMed

Mang, Chao-Yong; Liu, Cai-Ping; Liu, Guang-Ming; Jiang, Bei; Lan, Hai; Wu, Ke-Chen; Yan, Ya; Li, Hai-Fei; Yang, Ming-Hui; Zhao, Yu

2015-02-05

A cyclic dipeptide often has the multiple configurations and the abundant conformations. The density functional theory (DFT) method is used to search the preferred conformation of the most probable configuration for cordycedipeptide A isolated from the culture liquid of Cordyceps sinensis. The time-dependent DFT approach is exploited to describe the profile of electronic circular dichroism (CD). The calculated results show that the most probable configuration is 3S6R7S, whose preferred conformation has a negative optical rotation and a positive lowest energy electronic CD band. Copyright © 2014 Elsevier B.V. All rights reserved.

The distribution of free electrons in the inner galaxy from pulsar dispersion measures

NASA Technical Reports Server (NTRS)

Harding, D. S.; Harding, A. K.

1981-01-01

The dispersion measures of a sample of 149 pulsars in the inner Galaxy (absolute value of l 50 deg) were statistically analyzed to deduce the large-scale distribution of free thermal electrons in this region. The dispersion measure distribution of these pulsars shows significant evidence for a decrease in the electron scale height from a local value greater than the pulsar scale height to a value less than the pulsar scale height at galactocentric radii inside of approximately 7 kpc. An increase in the electron density (to a value around .15/cu cm at 4 to 5 kpc) must accompany such a decrease in scale height. There is also evidence for a large-scale warp in the electron distribution below the b + 0 deg plane inside the Solar circle. A model is proposed for the electron distribution which incorporates these features and Monte Carlo generated dispersion measure distributions are presented for parameters which best reproduce the observed pulsar distributions.

Characterization of microwave discharge plasmas for surface processing

NASA Astrophysics Data System (ADS)

Nikolic, Milka

We have developed several diagnostic techniques to characterize two types of microwave (MW) discharge plasmas: a supersonic flowing argon MW discharge maintained in a cylindrical quartz cavity at frequency ƒ = 2.45 GHz and a pulse repetitive MW discharge in air at ƒ = 9.5 GHz. Low temperature MW discharges have been proven to posses attractive properties for plasma cleaning and etching of niobium surfaces of superconductive radio frequency (SRF) cavities. Plasma based surface modification technologies offer a promising alternative for etching and cleaning of SRF cavities. These technologies are low cost, environmentally friendly and easily controllable, and present a possible alternative to currently used acid based wet technologies, such as buffered chemical polishing (BCP), or electrochemical polishing (EP). In fact, weakly ionized. non-equilibrium, and low temperature gas discharges represent a powerful tool for surface processing due to the strong chemical reactivity of plasma radicals. Therefore, characterizing these discharges by applying non-perturbing, in situ measurement techniques is of vital importance. Optical emission spectroscopy has been employed to analyze the molecular structure and evaluate rotational and vibrational temperatures in these discharges. The internal plasma structure was studied by applying a tomographic numerical method based on the two-dimensional Radon formula. An automated optical measurement system has been developed for reconstruction of local plasma parameters. It was found that excited argon states are concentrated near the tube walls, thus confirming the assumption that the post discharge plasma is dominantly sustained by a travelling surface wave. Employing a laser induced fluorescence technique in combination with the time synchronization device allowed us to obtain time-resolved population densities of some excited atomic levels in argon. We have developed a technique for absolute measurements of electron density based on the time-resolved absolute intensity of a Nitrogen spectral band belonging to the Second Positive System, the kinetic model and the detailed particle balance of the N2 (C 3piu) state. Measured electron density waveforms are in fair agreement with electron densities obtained using the Stark broadening technique. In addition, time dependent population densities of Ar I metastable and resonant levels were obtained by employing a kinetic model developed based on analysis of population density rates of excited Ar I p levels. Both the experimental results and numerical models for both types of gas discharges indicate that multispecies chemistry of gases plays an important role in understanding the dynamics and characterizing the properties of these discharges.

Spectral optimization for measuring electron density by the dual-energy computed tomography coupled with balanced filter method.

PubMed

Saito, Masatoshi

2009-08-01

Dual-energy computed tomography (DECT) has the potential for measuring electron density distribution in a human body to predict the range of particle beams for treatment planning in proton or heavy-ion radiotherapy. However, thus far, a practical dual-energy method that can be used to precisely determine electron density for treatment planning in particle radiotherapy has not been developed. In this article, another DECT technique involving a balanced filter method using a conventional x-ray tube is described. For the spectral optimization of DECT using balanced filters, the author calculates beam-hardening error and air kerma required to achieve a desired noise level in electron density and effective atomic number images of a cylindrical water phantom with 50 cm diameter. The calculation enables the selection of beam parameters such as tube voltage, balanced filter material, and its thickness. The optimized parameters were applied to cases with different phantom diameters ranging from 5 to 50 cm for the calculations. The author predicts that the optimal combination of tube voltages would be 80 and 140 kV with Tb/Hf and Bi/Mo filter pairs for the 50-cm-diameter water phantom. When a single phantom calibration at a diameter of 25 cm was employed to cover all phantom sizes, maximum absolute beam-hardening errors were 0.3% and 0.03% for electron density and effective atomic number, respectively, over a range of diameters of the water phantom. The beam-hardening errors were 1/10 or less as compared to those obtained by conventional DECT, although the dose was twice that of the conventional DECT case. From the viewpoint of beam hardening and the tube-loading efficiency, the present DECT using balanced filters would be significantly more effective in measuring the electron density than the conventional DECT. Nevertheless, further developments of low-exposure imaging technology should be necessary as well as x-ray tubes with higher outputs to apply DECT coupled with the balanced filter method for clinical use.

Targeted Proteomics and Absolute Protein Quantification for the Construction of a Stoichiometric Host-Pathogen Surface Density Model*

PubMed Central

Sjöholm, Kristoffer; Kilsgård, Ola; Teleman, Johan; Happonen, Lotta; Malmström, Lars; Malmström, Johan

2017-01-01

Sepsis is a systemic immune response responsible for considerable morbidity and mortality. Molecular modeling of host-pathogen interactions in the disease state represents a promising strategy to define molecular events of importance for the transition from superficial to invasive infectious diseases. Here we used the Gram-positive bacterium Streptococcus pyogenes as a model system to establish a mass spectrometry based workflow for the construction of a stoichiometric surface density model between the S. pyogenes surface, the surface virulence factor M-protein, and adhered human blood plasma proteins. The workflow relies on stable isotope labeled reference peptides and selected reaction monitoring mass spectrometry analysis of a wild-type strain and an M-protein deficient mutant strain, to generate absolutely quantified protein stoichiometry ratios between S. pyogenes and interacting plasma proteins. The stoichiometry ratios in combination with a novel targeted mass spectrometry method to measure cell numbers enabled the construction of a stoichiometric surface density model using protein structures available from the protein data bank. The model outlines the topology and density of the host-pathogen protein interaction network on the S. pyogenes bacterial surface, revealing a dense and highly organized protein interaction network. Removal of the M-protein from S. pyogenes introduces a drastic change in the network topology, validated by electron microscopy. We propose that the stoichiometric surface density model of S. pyogenes in human blood plasma represents a scalable framework that can continuously be refined with the emergence of new results. Future integration of new results will improve the understanding of protein-protein interactions and their importance for bacterial virulence. Furthermore, we anticipate that the general properties of the developed workflow will facilitate the production of stoichiometric surface density models for other types of host-pathogen interactions. PMID:28183813

Reader variability in breast density estimation from full-field digital mammograms: the effect of image postprocessing on relative and absolute measures.

PubMed

Keller, Brad M; Nathan, Diane L; Gavenonis, Sara C; Chen, Jinbo; Conant, Emily F; Kontos, Despina

2013-05-01

Mammographic breast density, a strong risk factor for breast cancer, may be measured as either a relative percentage of dense (ie, radiopaque) breast tissue or as an absolute area from either raw (ie, "for processing") or vendor postprocessed (ie, "for presentation") digital mammograms. Given the increasing interest in the incorporation of mammographic density in breast cancer risk assessment, the purpose of this study is to determine the inherent reader variability in breast density assessment from raw and vendor-processed digital mammograms, because inconsistent estimates could to lead to misclassification of an individual woman's risk for breast cancer. Bilateral, mediolateral-oblique view, raw, and processed digital mammograms of 81 women were retrospectively collected for this study (N = 324 images). Mammographic percent density and absolute dense tissue area estimates for each image were obtained from two radiologists using a validated, interactive software tool. The variability of interreader agreement was not found to be affected by the image presentation style (ie, raw or processed, F-test: P > .5). Interreader estimates of relative and absolute breast density are strongly correlated (Pearson r > 0.84, P < .001) but systematically different (t-test, P < .001) between the two readers. Our results show that mammographic density may be assessed with equal reliability from either raw or vendor postprocessed images. Furthermore, our results suggest that the primary source of density variability comes from the subjectivity of the individual reader in assessing the absolute amount of dense tissue present in the breast, indicating the need to use standardized tools to mitigate this effect. Copyright © 2013 AUR. Published by Elsevier Inc. All rights reserved.

X-Ray Thomson Scattering and Radiography from Spherical Implosions on the OMEGA Laser

NASA Astrophysics Data System (ADS)

Saunders, A. M.; Laziki-Jenei, A.; Doeppner, T.; Landen, O. L.; MacDonald, M.; Nilsen, J.; Swift, D.; Falcone, R. W.

2017-10-01

X-ray Thomson scattering (XRTS) is an experimental technique that directly probes the physics of warm dense matter by measuring electron density, electron temperature, and ionization state. XRTS in combination with x-ray radiography offers a unique ability to measure an absolute equation of state (EOS) from material under compression. Recent experiments highlight uncertainties in EOS models and the predicted ionization of compressed matter, suggesting more validation of models is needed. We present XRTS and x-ray radiography measurements taken at the OMEGA Laser Facility from directly-driven solid carbon spheres at densities on the order of 1x1024 g cm-3 and temperatures on the order of 30 eV. The results shed light on the equations of state of matter under compression. This work performed under auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and under the Stewardship Science Graduate Fellowship, Grant Number DE- NA0002135.

Charge density wave transition in single-layer titanium diselenide

DOE PAGES

Chen, P.; Chan, Y. -H.; Fang, X. -Y.; ...

2015-11-16

A single molecular layer of titanium diselenide (TiSe 2) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe 2 exhibits a charge density wave (CDW) transition at critical temperature T C=232±5 K, which is higher than the bulk T C=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below T C in conjunction with the emergencemore » of (2 × 2) ordering. The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.« less

Anomalous threshold voltage change by 2 MeV electron irradiation at 100 °C in deep submicron metal-oxide-semiconductor field-effect transistors

NASA Astrophysics Data System (ADS)

Hayama, K.; Ohyama, H.; Simoen, E.; Rafí, J. M.; Mercha, A.; Claeys, C.

2004-04-01

The degradation of the electrical properties of deep submicron metal-oxide-semiconductor field-effect transistors (MOSFETs) by 2 MeV electron irradiation at high temperatures was studied. The irradiation temperatures were 30, 100, 150 and 200 °C, and the fluence was fixed at 1015e/cm2. For most experimental conditions, the threshold voltage (VT) is observed to reduce in absolute value both for n- and p-MOSFETs. This reduction is most pronounced at 100 °C, as at this irradiation temperature, the radiation-induced density of interface traps is highest. It is proposed that hydrogen neutralization of the dopants in the substrate plays a key role, whereby the hydrogen is released from the gate by the 2 MeV electrons.

Computational tests of quantum chemical models for excited and ionized states of molecules with phosphorus and sulfur atoms.

PubMed

Hahn, David K; RaghuVeer, Krishans; Ortiz, J V

2014-05-15

Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy. TD-DFT is tested using 11 prominent exchange-correlation functionals on a set of 37 vertical and 19 adiabatic transitions. For vertical transitions, TD-CAM-B3LYP calculations performed with the MG3S basis set are lowest in overall error, having a mean absolute deviation from experiment of 0.22 eV, or 0.23 eV over valence transitions and 0.21 eV over Rydberg transitions. Using a larger basis set, aug-pc3, improves accuracy over the valence transitions via hybrid functionals, but improved accuracy over the Rydberg transitions is only obtained via the BMK functional. For adiabatic transitions, all hybrid functionals paired with the MG3S basis set perform well, and B98 is best, with a mean absolute deviation from experiment of 0.09 eV. The testing of EPT used the Outer Valence Green's Function (OVGF) approximation and the Partial Third Order (P3) approximation on 37 vertical first ionization energies. It is found that OVGF outperforms P3 when basis sets of at least triple-ζ quality in the polarization functions are used. The largest basis set used in this study, aug-pc3, obtained the best mean absolute error from both methods -0.08 eV for OVGF and 0.18 eV for P3. The OVGF/6-31+G(2df,p) level of theory is particularly cost-effective, yielding a mean absolute error of 0.11 eV.

A global algorithm for estimating Absolute Salinity

NASA Astrophysics Data System (ADS)

McDougall, T. J.; Jackett, D. R.; Millero, F. J.; Pawlowicz, R.; Barker, P. M.

2012-12-01

The International Thermodynamic Equation of Seawater - 2010 has defined the thermodynamic properties of seawater in terms of a new salinity variable, Absolute Salinity, which takes into account the spatial variation of the composition of seawater. Absolute Salinity more accurately reflects the effects of the dissolved material in seawater on the thermodynamic properties (particularly density) than does Practical Salinity. When a seawater sample has standard composition (i.e. the ratios of the constituents of sea salt are the same as those of surface water of the North Atlantic), Practical Salinity can be used to accurately evaluate the thermodynamic properties of seawater. When seawater is not of standard composition, Practical Salinity alone is not sufficient and the Absolute Salinity Anomaly needs to be estimated; this anomaly is as large as 0.025 g kg-1 in the northernmost North Pacific. Here we provide an algorithm for estimating Absolute Salinity Anomaly for any location (x, y, p) in the world ocean. To develop this algorithm, we used the Absolute Salinity Anomaly that is found by comparing the density calculated from Practical Salinity to the density measured in the laboratory. These estimates of Absolute Salinity Anomaly however are limited to the number of available observations (namely 811). In order to provide a practical method that can be used at any location in the world ocean, we take advantage of approximate relationships between Absolute Salinity Anomaly and silicate concentrations (which are available globally).

Ultrastructural qualitative and quantitative data on the sporogenesis of the protozoan Abelspora portucalensis (Microspora, Abelsporidae): a different approach to the study of microsporidia.

PubMed

Rocha, E; Monteiro, R A

1992-09-01

The sporogenesis of the microsporidium Abelspora portucalensis was studied with electron microscopy. In qualitative terms, new aspects of the cytoplasmic ultrastructure of the schizont, sporont, and sporoblast are described: the presence of microtubules, of aggregates of small opaque vesicles, and of dispersed larger vesicles with clear matrix. The hypothesis that the opaque vesicles may represent the Golgi apparatus and the clear vesicles may correspond to the smooth endoplasmic reticulum is discussed. The use of standard stereological and statistical techniques gives us a new perspective on the development of this microsporidium. The most relevant quantitative data display that the amount of rough endoplasmic reticulum (either in relative or absolute terms) presents significant differences among the three stages, with the sporont showing the highest values; that the absolute (but not the relative) volume of the large vesicles significantly changes during sporogenesis with the highest values presented by the sporont; that the surface-to-volume ratio of the schizont and sporont cells is similar and significantly greater than that of the sporoblast cell; that the surface density of the nucleus in relation to soma remains constant in the three stages (on the contrary, the surface-to-volume ratio of the nucleus increases and its volumetric density diminishes); and finally, that the nucleolus decreases its relative and absolute volumes. The functional significance of these results is analyzed and the application of similar methodology in quantifying the effects of drugs upon microsporidia is suggested.

Space environment simulation and sensor calibration facility

NASA Astrophysics Data System (ADS)

Engelhart, Daniel P.; Patton, James; Plis, Elena; Cooper, Russell; Hoffmann, Ryan; Ferguson, Dale; Hilmer, Robert V.; McGarity, John; Holeman, Ernest

2018-02-01

The Mumbo space environment simulation chamber discussed here comprises a set of tools to calibrate a variety of low flux, low energy electron and ion detectors used in satellite-mounted particle sensors. The chamber features electron and ion beam sources, a Lyman-alpha ultraviolet lamp, a gimbal table sensor mounting system, cryogenic sample mount and chamber shroud, and beam characterization hardware and software. The design of the electron and ion sources presented here offers a number of unique capabilities for space weather sensor calibration. Both sources create particle beams with narrow, well-characterized energetic and angular distributions with beam diameters that are larger than most space sensor apertures. The electron and ion sources can produce consistently low fluxes that are representative of quiescent space conditions. The particle beams are characterized by 2D beam mapping with several co-located pinhole aperture electron multipliers to capture relative variation in beam intensity and a large aperture Faraday cup to measure absolute current density.

Space environment simulation and sensor calibration facility.

PubMed

Engelhart, Daniel P; Patton, James; Plis, Elena; Cooper, Russell; Hoffmann, Ryan; Ferguson, Dale; Hilmer, Robert V; McGarity, John; Holeman, Ernest

2018-02-01

The Mumbo space environment simulation chamber discussed here comprises a set of tools to calibrate a variety of low flux, low energy electron and ion detectors used in satellite-mounted particle sensors. The chamber features electron and ion beam sources, a Lyman-alpha ultraviolet lamp, a gimbal table sensor mounting system, cryogenic sample mount and chamber shroud, and beam characterization hardware and software. The design of the electron and ion sources presented here offers a number of unique capabilities for space weather sensor calibration. Both sources create particle beams with narrow, well-characterized energetic and angular distributions with beam diameters that are larger than most space sensor apertures. The electron and ion sources can produce consistently low fluxes that are representative of quiescent space conditions. The particle beams are characterized by 2D beam mapping with several co-located pinhole aperture electron multipliers to capture relative variation in beam intensity and a large aperture Faraday cup to measure absolute current density.

X-ray diffraction measurement of cosolvent accessible volume in rhombohedral insulin crystals

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

Soares, Alexei S.; Caspar, Donald L. D.

We report x-ray crystallographic measurement of the number of solvent electrons in the unit cell of a protein crystal equilibrated with aqueous solutions of different densities provides information about preferential hydration in the crystalline state. Room temperature and cryo-cooled rhombohedral insulin crystals were equilibrated with 1.2 M trehalose to study the effect of lowered water activity. The native and trehalose soaked crystals were isomorphous and had similar structures. Including all the low resolution data, the amplitudes of the structure factors were put on an absolute scale (in units of electrons per asymmetric unit) by constraining the integrated number of electronsmore » inside the envelope of the calculated protein density map to equal the number deduced from the atomic model. This procedure defines the value of F(0 0 0), the amplitude at the origin of the Fourier transform, which is equal to the total number of electrons in the asymmetric unit (i.e. protein plus solvent). Comparison of the F(0 0 0) values for three isomorphous pairs of room temperature insulin crystals, three with trehalose and three without trehalose, indicates that 75 ± 12 electrons per asymmetric unit were added to the crystal solvent when soaked in 1.2 M trehalose. If all the water in the crystal were available as solvent for the trehalose, 304 electrons would have been added. Thus, the co-solvent accessible volume is one quarter of the total water in the crystal. Finally, determination of the total number of electrons in a protein crystal is an essential first step for mapping the average density distribution of the disordered solvent.« less

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

C. BARNES

Electron cyclotron emission (ECE) has been employed as a standard electron temperature profile diagnostic on many tokamaks and stellarators, but most magnetically confined plasma devices cannot take advantage of standard ECE diagnostics to measure temperature. They are either overdense, operating at high density relative to the magnetic field (e.g. {omega}{sub pe} >> {Omega}{sub ce} in a spherical torus) or they have insufficient density and temperature to reach the blackbody condition ({tau} > 2). Electron Bernstein waves (EBWs) are electrostatic waves which can propagate in overdense plasmas and have a high optical thickness at the electron cyclotron resonance layers, as amore » result of their large K{sub i}. This talk reports on measurements of EBW emission on the CDX-U spherical torus, where B{sub 0} {approx} 2 kG, {approx} 10{sup 13} cm{sup -3} and T{sub e} {approx} 10 - 200 eV. Results will be presented for both direct detection of EBWs and for mode-converted EBW emission. The EBW emission was absolutely calibrated and compared to the electron temperature profile measured by a multi-point Thomson scattering diagnostic. Depending on the plasma conditions, the mode-converted EBW radiation temperature was found to be {le} T{sub e} and the emission source was determined to be radially localized at the electron cyclotron resonance layer. A Langmuir triple probe was employed to measure changes in edge density profile in the vicinity of the upper hybrid resonance where the mode conversion of the EBWs is expected to occur. Changes in the mode conversion efficiency may explain the observation of mode-converted EBW radiation temperatures below T{sub e}. Initial results suggest EBW emission and EBW heating are viable concepts for plasmas where {omega}{sub pe} >> {Omega}{sub ce}.« less

X-ray diffraction measurement of cosolvent accessible volume in rhombohedral insulin crystals

DOE PAGES

Soares, Alexei S.; Caspar, Donald L. D.

2017-08-31

We report x-ray crystallographic measurement of the number of solvent electrons in the unit cell of a protein crystal equilibrated with aqueous solutions of different densities provides information about preferential hydration in the crystalline state. Room temperature and cryo-cooled rhombohedral insulin crystals were equilibrated with 1.2 M trehalose to study the effect of lowered water activity. The native and trehalose soaked crystals were isomorphous and had similar structures. Including all the low resolution data, the amplitudes of the structure factors were put on an absolute scale (in units of electrons per asymmetric unit) by constraining the integrated number of electronsmore » inside the envelope of the calculated protein density map to equal the number deduced from the atomic model. This procedure defines the value of F(0 0 0), the amplitude at the origin of the Fourier transform, which is equal to the total number of electrons in the asymmetric unit (i.e. protein plus solvent). Comparison of the F(0 0 0) values for three isomorphous pairs of room temperature insulin crystals, three with trehalose and three without trehalose, indicates that 75 ± 12 electrons per asymmetric unit were added to the crystal solvent when soaked in 1.2 M trehalose. If all the water in the crystal were available as solvent for the trehalose, 304 electrons would have been added. Thus, the co-solvent accessible volume is one quarter of the total water in the crystal. Finally, determination of the total number of electrons in a protein crystal is an essential first step for mapping the average density distribution of the disordered solvent.« less

Varioloid A, a new indolyl-6,10b-dihydro-5aH-[1]benzofuro[2,3-b]indole derivative from the marine alga-derived endophytic fungus Paecilomyces variotii EN-291.

PubMed

Zhang, Peng; Li, Xiao-Ming; Mao, Xin-Xin; Mándi, Attila; Kurtán, Tibor; Wang, Bin-Gui

2016-01-01

A new indolyl-6,10b-dihydro-5a H -[1]benzofuro[2,3- b ]indole derivative, varioloid A ( 1 ), was isolated from the marine alga-derived endophytic fungus Paecilomyces variotii EN-291. Its structure was elucidated on the basis of extensive analysis of 1D and 2D NMR data and the absolute configuration was determined by time-dependent density functional theory-electronic circular dichroism (TDDFT-ECD) calculations. A similar compound, whose planar structure was previously described but the relative and absolute configurations and 13 C NMR data were not reported, was also identified and was tentatively named as varioloid B ( 2 ). Both compounds 1 and 2 exhibited cytotoxicity against A549, HCT116, and HepG2 cell lines, with IC 50 values ranging from 2.6 to 8.2 µg/mL.

Absolute continuum intensity diagnostics of a novel large coaxial gridded hollow cathode argon plasma

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

Gao, Ruilin; Yuan, Chengxun, E-mail: yuancx@hit.edu.cn, E-mail: zhouzx@hit.edu.cn; Jia, Jieshu

2016-08-15

This paper reports a novel coaxial gridded hollow discharge during operation at low pressure (20 Pa–80 Pa) in an argon atmosphere. A homogeneous hollow discharge was observed under different conditions, and the excitation mechanism and the discharge parameters for the hollow cathode plasma were examined at length. An optical emission spectrometry (OES) method, with a special focus on absolute continuum intensity method, was employed to measure the plasma parameters. The Langmuir probe measurement (LPM) was used to verify the OES results. Both provided electron density values (n{sub e}) in the order of 10{sup 16} m{sup −3} for different plasma settings. Taken together, themore » results show that the OES method is an effective approach to diagnosing the similar plasma, especially when the LPM is hardly operated.« less

Ab-initio Computation of the Electronic, transport, and Bulk Properties of Calcium Oxide.

NASA Astrophysics Data System (ADS)

Mbolle, Augustine; Banjara, Dipendra; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

We report results from ab-initio, self-consistent, local Density approximation (LDA) calculations of electronic and related properties of calcium oxide (CaO) in the rock salt structure. We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. Our calculations are non-relativistic. We implemented the LCAO formalism following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method involves a methodical search for the optimal basis set that yields the absolute minima of the occupied energies, as required by density functional theory (DFT). Our calculated, indirect band gap of 6.91eV, from towards the L point, is in excellent agreement with experimental value of 6.93-7.7eV, at room temperature (RT). We have also calculated the total (DOS) and partial (pDOS) densities of states as well as the bulk modulus. Our calculated bulk modulus is in excellent agreement with experiment. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

Parametric dependence of ion temperature and relative density in the NASA Lewis SUMMA facility. [superconducting magnetic mirror

NASA Technical Reports Server (NTRS)

Snyder, A.; Lauver, M. R.; Patch, R. W.

1976-01-01

Further hot-ion plasma experiments were conducted in the SUMMA superconducting magnetic mirror facility. A steady-state ExB plasma was formed by applying a strong radially inward dc electric field between cylindrical anodes and hollow cathodes located near the magnetic mirror maxima. Extending the use of water cooling to the hollow cathodes, in addition to the anodes, resulted in higher maximum power input to the plasma. Steady-state hydrogen plasmas with ion kinetic temperatures as high as 830 eV were produced. Functional relations were obtained empirically among the plasma current, voltage, magnetic flux density, ion temperature, and relative ion density. The functional relations were deduced by use of a multiple correlation analysis. Data were obtained for midplane magnetic fields from 0.5 to 3.37 tesla and input power up to 45 kW. Also, initial absolute electron density measurements are reported from a 90 deg Thomson scattering laser system.

Comparison of H+ and He+ Plasmapause Locations Based on Resurrected and Reevaluated OGO-5 Ion Composition Data Base

NASA Technical Reports Server (NTRS)

Truhlik, Vladimir; Triskova, Ludmila; Benson, Robert F.; Bilitza, Dieter; Grebowsky, Joseph; Richards, Phil G.; Smilauer, Jan

2014-01-01

Orbiting Geophysical Observatory 5 (OGO 5) magnetospheric ion-composition data (H+, He+ and O+) from an ion spectrometer (Sharp, 1969) have been retrieved from old magnetic tapes archived at the National Space Science Data Center (NSSDC). The highly compressed binary format was converted into a user-friendly ASCII format and these data have been made available online. We have inspected reliability and consistency of this data set in state of the art current knowledge. Comparing with the climatological model IRI-2012 and the mathematical model FLIP a shift of absolute and relative ion densities with time was revealed. We have suggested a correction procedure of individual H+, He+ and O+ ion densities. Using the corrected data set, we investigated plasmapause locations based on density gradient in H+, and He+. Correlation coefficient of both locations was determined as approx. 0.886 and the typical difference (Delta)L approx. 0.1. The electron density at the He+ plasmapause location for all cases is >100/cu cm.

A generalized population dynamics model for reproductive interference with absolute density dependence.

PubMed

Kyogoku, Daisuke; Sota, Teiji

2017-05-17

Interspecific mating interactions, or reproductive interference, can affect population dynamics, species distribution and abundance. Previous population dynamics models have assumed that the impact of frequency-dependent reproductive interference depends on the relative abundances of species. However, this assumption could be an oversimplification inappropriate for making quantitative predictions. Therefore, a more general model to forecast population dynamics in the presence of reproductive interference is required. Here we developed a population dynamics model to describe the absolute density dependence of reproductive interference, which appears likely when encounter rate between individuals is important. Our model (i) can produce diverse shapes of isoclines depending on parameter values and (ii) predicts weaker reproductive interference when absolute density is low. These novel characteristics can create conditions where coexistence is stable and independent from the initial conditions. We assessed the utility of our model in an empirical study using an experimental pair of seed beetle species, Callosobruchus maculatus and Callosobruchus chinensis. Reproductive interference became stronger with increasing total beetle density even when the frequencies of the two species were kept constant. Our model described the effects of absolute density and showed a better fit to the empirical data than the existing model overall.

Bite-outs and other depletions of mesospheric electrons

PubMed Central

Friedrich, Martin; Rapp, Markus; Plane, John M.C.; Torkar, Klaus M.

2011-01-01

The ionised mesosphere is less understood than other parts of the ionosphere because of the challenges of making appropriate measurements in this complex region. We use rocket borne in situ measurements of absolute electron density by the Faraday rotation technique and accompanying DC-probe measurements to study the effect of particles on the D-region charge balance. Several examples of electron bite-outs, their actual depth as well as simultaneous observations of positive ions are presented. For a better understanding of the various dependencies we use the ratio β/αi (attachment rate over ion–ion recombination coefficient), derived from the electron and ion density profiles by applying a simplified ion-chemical scheme, and correlate this term with solar zenith angle and moon brightness. The probable causes are different for day and night; recent in situ measurements support existing hypotheses for daytime cases, but also reveal behaviour at night hitherto not reported in the literature. Within the large range of β/αi values obtained from the analysis of 28 high latitude night flights one finds that the intensity of scattered sunlight after sunset, and even moonlight, apparently can photodetach electrons from meteoric smoke particles (MSP) and molecular anions. The large range of values itself can best be explained by the variability of the MSPs and by occasionally occurring atomic oxygen impacting on the negative ion chemistry in the night-time mesosphere under disturbed conditions. PMID:27570472

Unraveling resistive versus collisional contributions to relativistic electron beam stopping power in cold-solid and in warm-dense plasmas

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

Vauzour, B.; Laboratoire d'Optique Appliquée, ENSTA-CNRS-Ecole Polytechnique, UMR 7639, 91761 Palaiseau; Debayle, A.

2014-03-15

We present results on laser-driven relativistic electron beam propagation through aluminum samples, which are either solid and cold or compressed and heated by laser-induced shock. A full numerical description of fast electron generation and transport is found to reproduce the experimental absolute K{sub α} yield and spot size measurements for varying target thicknesses, and to sequentially quantify the collisional and resistive electron stopping powers. The results demonstrate that both stopping mechanisms are enhanced in compressed Al samples and are attributed to the increase in the medium density and resistivity, respectively. For the achieved time- and space-averaged electronic current density, 〈j{submore » h}〉∼8×10{sup 10} A/cm{sup 2} in the samples, the collisional and resistive stopping powers in warm and compressed Al are estimated to be 1.5 keV/μm and 0.8 keV/μm, respectively. By contrast, for cold and solid Al, the corresponding estimated values are 1.1 keV/μm and 0.6 keV/μm. Prospective numerical simulations involving higher j{sub h} show that the resistive stopping power can reach the same level as the collisional one. In addition to the effects of compression, the effect of the transient behavior of the resistivity of Al during relativistic electron beam transport becomes progressively more dominant, and for a significantly high current density, j{sub h}∼10{sup 12} A/cm{sup 2}, cancels the difference in the electron resistive stopping power (or the total stopping power in units of areal density) between solid and compressed samples. Analytical calculations extend the analysis up to j{sub h}=10{sup 14} A/cm{sup 2} (representative of the full-scale fast ignition scenario of inertial confinement fusion), where a very rapid transition to the Spitzer resistivity regime saturates the resistive stopping power, averaged over the electron beam duration, to values of ∼1 keV/μm.« less

Absolute cross-sections for DNA strand breaks and crosslinks induced by low energy electrons

PubMed Central

Chen, Wenzhuang; Chen, Shiliang; Dong, Yanfang; Cloutier, Pierre; Sanche, Léon

2016-01-01

Absolute cross sections (CSs) for the interaction of low energy electrons with condensed macromolecules are essential parameters to accurately model ionizing radiation induced reactions. To determine CSs for various conformational DNA damage induced by 2–20 eV electrons, we investigated the influence of the attenuation length (AL) and penetration factor (f) using a mathematical model. Solid films of super-coiled plasmid DNA with thicknesses of 10, 15 and 20 nm were irradiated with 4.6, 5.6, 9.6 and 14.6 eV electrons. DNA conformational changes were quantified by gel electrophoresis, and the respective yields were extrapolated from exposure–response curves. The absolute CS, AL and f values were generated by applying the model developed by Rezaee et al. The values of AL were found to lie between 11 and 16 nm with the maximum at 14.6 eV. The absolute CSs for the loss of the supercoiled (LS) configuration and production of crosslinks (CL), single strand breaks (SSB) and double strand breaks (DSB) induced by 4.6, 5.6, 9.6 and 14.6 eV electrons are obtained. The CSs for SSB are smaller, but similar to those for LS, indicating that SSB are the main conformational damage. The CSs for DSB and CL are about one order of magnitude smaller than those of LS and SSB. The value of f is found to be independent of electron energy, which allows extending the absolute CSs for these types of damage within the range 2–20 eV, from previous measurements of effective CSs. When comparison is possible, the absolute CSs are found to be in good agreement with those obtained from previous similar studies with double-stranded DNA. The high values of the absolute CSs of 4.6 and 9.6 eV provide quantitative evidence for the high efficiency of low energy electrons to induce DNA damage via the formation of transient anions. PMID:27878170

Absolute cross-sections for DNA strand breaks and crosslinks induced by low energy electrons.

PubMed

Chen, Wenzhuang; Chen, Shiliang; Dong, Yanfang; Cloutier, Pierre; Zheng, Yi; Sanche, Léon

2016-12-07

Absolute cross sections (CSs) for the interaction of low energy electrons with condensed macromolecules are essential parameters to accurately model ionizing radiation induced reactions. To determine CSs for various conformational DNA damage induced by 2-20 eV electrons, we investigated the influence of the attenuation length (AL) and penetration factor (f) using a mathematical model. Solid films of supercoiled plasmid DNA with thicknesses of 10, 15 and 20 nm were irradiated with 4.6, 5.6, 9.6 and 14.6 eV electrons. DNA conformational changes were quantified by gel electrophoresis, and the respective yields were extrapolated from exposure-response curves. The absolute CS, AL and f values were generated by applying the model developed by Rezaee et al. The values of AL were found to lie between 11 and 16 nm with the maximum at 14.6 eV. The absolute CSs for the loss of the supercoiled (LS) configuration and production of crosslinks (CL), single strand breaks (SSB) and double strand breaks (DSB) induced by 4.6, 5.6, 9.6 and 14.6 eV electrons are obtained. The CSs for SSB are smaller, but similar to those for LS, indicating that SSB are the main conformational damage. The CSs for DSB and CL are about one order of magnitude smaller than those of LS and SSB. The value of f is found to be independent of electron energy, which allows extending the absolute CSs for these types of damage within the range 2-20 eV, from previous measurements of effective CSs. When comparison is possible, the absolute CSs are found to be in good agreement with those obtained from previous similar studies with double-stranded DNA. The high values of the absolute CSs of 4.6 and 9.6 eV provide quantitative evidence for the high efficiency of low energy electrons to induce DNA damage via the formation of transient anions.

Power balance and characterization of impurities in the Maryland Spheromak

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

Cote, Claude

1993-01-01

The Maryland Spheromak is a medium size magnetically confined plasma of toroidal shape. Low T e and higher n e than expected contribute to produce a radiation dominated short-lived spheromak configuration. A pyroelectric radiation detector and a VUV spectrometer have been used for space and time-resolved measurements of radiated power and impurity line emission. Results from the bolometry and VUV spectroscopy diagnostics have been combined to give the absolute concentrations of the major impurity species together with the electron temperature. The large amount of oxygen and nitrogen ions in the plasma very early in the discharge is seen to bemore » directly responsible for the abnormally high electron density. The dominant power loss mechanisms are found to be radiation (from impurity line emission) and electron convection to the end walls during the formation phase of the spheromak configuration, and radiation only during the decay phase.« less

Charge state distribution and emission characteristics in a table top reflex discharge - Effect of ion confinement and electrons accelerated across the sheath

DOE PAGES

Kumar, Deepak; Englesbe, Alexander; Parman, Matthew; ...

2015-11-05

Tabletop reflex discharges in a Penning geometry have many applications including ion sources and eXtreme Ultra-Violet (XUV) sources. The presence of primary electrons accelerated across the cathode sheaths is responsible for the distribution of ion charge states and of the unusually high XUV brightness of these plasmas. Absolutely calibrated space resolved XUV spectra from a table top reflex discharge operating with Al cathodes and Ne gas are presented. The spectra are analyzed with a new and complete model for ion charge distribution in similar reflex discharges. The plasma in the discharge was found to have a density of ~10 18mmore » –3 with a significant fraction >0.01 of fast primary electrons. As a result, the implications of the new model on the ion states achievable in a tabletop reflex plasma discharge are also discussed.« less

Spinstand demonstration of areal density enhancement using two-dimensional magnetic recording (invited)

NASA Astrophysics Data System (ADS)

Lippman, Thomas; Brockie, Richard; Coker, Jon; Contreras, John; Galbraith, Rick; Garzon, Samir; Hanson, Weldon; Leong, Tom; Marley, Arley; Wood, Roger; Zakai, Rehan; Zolla, Howard; Duquette, Paul; Petrizzi, Joe

2015-05-01

Exponential growth of the areal density has driven the magnetic recording industry for almost sixty years. But now areal density growth is slowing down, suggesting that current technologies are reaching their fundamental limit. The next generation of recording technologies, namely, energy-assisted writing and bit-patterned media, remains just over the horizon. Two-Dimensional Magnetic Recording (TDMR) is a promising new approach, enabling continued areal density growth with only modest changes to the heads and recording electronics. We demonstrate a first generation implementation of TDMR by using a dual-element read sensor to improve the recovery of data encoded by a conventional low-density parity-check (LDPC) channel. The signals are combined with a 2D equalizer into a single modified waveform that is decoded by a standard LDPC channel. Our detection hardware can perform simultaneous measurement of the pre- and post-combined error rate information, allowing one set of measurements to assess the absolute areal density capability of the TDMR system as well as the gain over a conventional shingled magnetic recording system with identical components. We discuss areal density measurements using this hardware and demonstrate gains exceeding five percent based on experimental dual reader components.

Threading Dislocations in InGaAs/GaAs (001) Buffer Layers for Metamorphic High Electron Mobility Transistors

NASA Astrophysics Data System (ADS)

Song, Yifei; Kujofsa, Tedi; Ayers, John E.

2018-07-01

In order to evaluate various buffer layers for metamorphic devices, threading dislocation densities have been calculated for uniform composition In x Ga1- x As device layers deposited on GaAs (001) substrates with an intermediate graded buffer layer using the L MD model, where L MD is the average length of misfit dislocations. On this basis, we compare the relative effectiveness of buffer layers with linear, exponential, and S-graded compositional profiles. In the case of a 2 μm thick buffer layer linear grading results in higher threading dislocation densities in the device layer compared to either exponential or S-grading. When exponential grading is used, lower threading dislocation densities are obtained with a smaller length constant. In the S-graded case, lower threading dislocation densities result when a smaller standard deviation parameter is used. As the buffer layer thickness is decreased from 2 μm to 0.1 μm all of the above effects are diminished, and the absolute threading dislocation densities increase.

Time-dependent local density approximation study of iodine photoionization delay

NASA Astrophysics Data System (ADS)

Magrakvelidze, Maia; Chakraborty, Himadri

2017-04-01

We investigate dipole quantum phases and Wigner-Smith (WS) time delays in the photoionization of iodine using Kohn-Sham time-dependent local density approximation (TDLDA) with the Leeuwen and Baerends exchange-correlation functional. Study of the effects of electron correlations on the absolute as well as relative delays in emissions from both valence 5p and 5s, and core 4d, 4p and 4s levels has been carried out. Particular emphasis is paid to unravel the role of correlations to induce structures in the delay as a function of energy at resonances and Cooper minima. The results should encourage attosecond measurements of iodine photoemission and probe the WS-temporal landscape of an open-shell atomic system. This work was supported by the U.S. National Science Foundation.

Non-thermal plasma instabilities induced by deformation of the electron energy distribution function

NASA Astrophysics Data System (ADS)

Dyatko, N. A.; Kochetov, I. V.; Napartovich, A. P.

2014-08-01

Non-thermal plasma is a key component in gas lasers, microelectronics, medical applications, waste gas cleaners, ozone generators, plasma igniters, flame holders, flow control in high-speed aerodynamics and others. A specific feature of non-thermal plasma is its high sensitivity to variations in governing parameters (gas composition, pressure, pulse duration, E/N parameter). This sensitivity is due to complex deformations of the electron energy distribution function (EEDF) shape induced by variations in electric field strength, electron and ion number densities and gas excitation degree. Particular attention in this article is paid to mechanisms of instabilities based on non-linearity of plasma properties for specific conditions: gas composition, steady-state and decaying plasma produced by the electron beam, or by an electric current pulse. The following effects are analyzed: the negative differential electron conductivity; the absolute negative electron mobility; the stepwise changes of plasma properties induced by the EEDF bi-stability; thermo-current instability and the constriction of the glow discharge column in rare gases. Some of these effects were observed experimentally and some of them were theoretically predicted and still wait for experimental confirmation.

Decomposition of Intermolecular Interactions in the Crystal Structure of Some Diacetyl Platinum(II) Complexes: Combined Hirshfeld, AIM, and NBO Analyses.

PubMed

Soliman, Saied M; Barakat, Assem

2016-12-06

Intermolecular interactions play a vital role in crystal structures. Therefore, we conducted a topological study, using Hirshfeld surfaces and atom in molecules (AIM) analysis, to decompose and analyze, respectively, the different intermolecular interactions in six hydrazone-diacetyl platinum(II) complexes. Using AIM and natural bond orbital (NBO) analyses, we determined the type, nature, and strength of the interactions. All the studied complexes contain C-H⋯O interactions, and the presence of bond critical points along the intermolecular paths underlines their significance. The electron densities (ρ(r)) at the bond critical points (0.0031-0.0156 e/a₀³) fall within the typical range for H-bonding interactions. Also, the positive values of the Laplacian of the electron density (∇²ρ(r)) revealed the depletion of electronic charge on the interatomic path, another characteristic feature of closed-shell interactions. The ratios of the absolute potential energy density to the kinetic energy density (| V (r)|/ G (r)) and ρ(r) are highest for the O2⋯H15-N3 interaction in [Pt(COMe)₂(2-pyCMe=NNH₂)] (1); hence, this interaction has the highest covalent character of all the O⋯H intermolecular interactions. Interestingly, in [Pt(COMe)₂(H₂NN=CMe-CMe=NNH₂)] (3), there are significant N-H⋯Pt interactions. Using the NBO method, the second-order interaction energies, E (2) , of these interactions range from 3.894 to 4.061 kJ/mol. Furthermore, the hybrid Pt orbitals involved in these interactions are comprised of d xy , d xz , and s atomic orbitals.

Variations in Cathodoluminescent Intensity of Spacecraft Materials Exposed to Energetic Electron Bombardment

NASA Technical Reports Server (NTRS)

Dekany, Justin; Christensen, Justin; Dennison, J. R.; Jensen, Amberly Evans; Wilson, Gregory; Schneider, Todd; Bowers, Charles W.; Meloy, Robert

2015-01-01

Many contemporary spacecraft materials exhibit cathodoluminescence when exposed to electron flux from the space plasma environment. A quantitative, physics-based model has been developed to predict the intensity of the total glow as a function of incident electron current density and energy, temperature, and intrinsic material properties. We present a comparative study of the absolute spectral radiance for more than 20 types of dielectric and composite materials based on this model which spans more than three orders of magnitude. Variations in intensity are contrasted for different electron environments, different sizes of samples and sample sets, different testing and analysis methods, and data acquired at different test facilities. Together, these results allow us to estimate the accuracy and precision to which laboratory studies may be able to determine the response of spacecraft materials in the actual space environment. It also provides guidance as to the distribution of emissions that may be expected for sets of similar flight hardware under similar environmental conditions.

Variations in Cathodoluminescent Intensity of Spacecraft Materials Exposed to Energetic Electron Bombardment

NASA Technical Reports Server (NTRS)

Dekany, Justin; Christensen, Justin; Dennison, J. R.; Jensen, Amberly Evans; Wilson, Gregory; Schneider, Todd A.; Bowers, Charles W.; Meloy, Robert

2014-01-01

Many contemporary spacecraft materials exhibit cathodoluminescence when exposed to electron flux from the space plasma environment. A quantitative, physics-based model has been developed to predict the intensity of the glow as a function of incident electron current density and energy, temperature, and intrinsic material properties. We present a comparative study of the absolute spectral radiance for several types of dielectric and composite materials based on this model which spans three orders of magnitude. Variations in intensity are contrasted for different electron environments, different sizes of samples and sample sets, different testing and analysis methods, and data acquired at different test facilities. Together, these results allow us to estimate the accuracy and precision to which laboratory studies may be able to determine the response of spacecraft materials in the actual space environment. It also provides guidance as to the distribution of emissions that may be expected for sets of similar flight hardware under similar environmental conditions.

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

NASA Astrophysics Data System (ADS)

Grimme, Stefan

2013-06-01

Two approximations in the Tamm-Dancoff density functional theory approach (TDA-DFT) to electronically excited states are proposed which allow routine computations for electronic ultraviolet (UV)- or circular dichroism (CD) spectra of molecules with 500-1000 atoms. Speed-ups compared to conventional time-dependent DFT (TD-DFT) treatments of about two to three orders of magnitude in the excited state part at only minor loss of accuracy are obtained. The method termed sTDA ("s" for simplified) employs atom-centered Löwdin-monopole based two-electron repulsion integrals with the asymptotically correct 1/R behavior and perturbative single excitation configuration selection. It is formulated generally for any standard global hybrid density functional with given Fock-exchange mixing parameter ax. The method performs well for two standard benchmark sets of vertical singlet-singlet excitations for values of ax in the range 0.2-0.6. The mean absolute deviations from reference data are only 0.2-0.3 eV and similar to those from standard TD-DFT. In three cases (two dyes and one polypeptide), good mutual agreement between the electronic spectra (up to 10-11 eV excitation energy) from the sTDA method and those from TD(A)-DFT is obtained. The computed UV- and CD-spectra of a few typical systems (e.g., C60, two transition metal complexes, [7]helicene, polyalanine, a supramolecular aggregate with 483 atoms and about 7000 basis functions) compare well with corresponding experimental data. The method is proposed together with medium-sized double- or triple-zeta type atomic-orbital basis sets as a quantum chemical tool to investigate the spectra of huge molecular systems at a reliable DFT level.

Absolute measurements of the electronic transition moments of seven band systems of the C2 molecule. Ph.D. Thesis - York Univ., Toronto

NASA Technical Reports Server (NTRS)

Cooper, D. M.

1979-01-01

Electronic transition moments of seven C2 singlet and triplet band systems in the 0.2-1.2 micron spectral region were measured. The measurements were made in emission behind incident shock waves in C2H2-argon mixtures. Narrow bandpass radiometers were used to obtain absolute measurements of shock-excited C2 radiation from which absolute electronic transition moments are derived by a synthetic spectrum analysis. New results are reported for the Ballik-Ramsay, Phillips, Swan, Deslandres-d'Azambuja, Fox-Herzberg, Mulliken, and Freymark systems.

Probing the electronic structure of β,β‧-fused quinoxalino porphyrins and tetraazaanthracene-bridged bis-porphyrins with resonance Raman spectroscopy and density functional theory

NASA Astrophysics Data System (ADS)

Elliott, Anastasia B. S.; Gordon, Keith C.; Khoury, Tony; Crossley, Maxwell J.

2012-12-01

A number of π-extended porphyrins and bis-porphyrins were characterised by resonance Raman spectroscopy and density functional theory (DFT) calculations, using both B3LYP and CAM-B3LYP functionals. Single porphyrin species, incorporating a β,β'-fused quinoxalino unit, and tetraazaanthracene-bridged bis-porphyrins were investigated. Geometry optimisation predicted all species were planar with respect to the porphyrin core(s). Comparison of experimental with simulated vibrational spectra, obtained via DFT calculations [B3LYP/6-31G(d)], verified the modelling; demonstrated by a mean absolute deviation (MAD) between experimental and calculated band positions of less than 10 cm-1. Simulated electronic transitions obtained via time-dependent DFT [TD-DFT, B3LYP and CAM-B3LYP/6-31G(d)] lay within 0.4 eV of experimental bands and calculations showed perturbation of the frontier molecular orbitals (FMOs) following substitution of the porphyrin core. The nature of transitions that were investigated experimentally via resonance Raman enhancement showed consistency with the character of calculated transitions. A wavepacket analysis of the resonance Raman intensities provided electronic parameters, such as reorganisation energy, as well as normal mode displacements (Δi) that were also consistent with the nature of the specific vibrational modes and probed optical transitions. The largest vibrational reorganisation value obtained was for the Bsh band of compound (1). This result is consistent with the greater electron density shift of the transition found from DFT and resonance Raman and also the less symmetrical nature of (1).

Absolute calibration of Kodak Biomax-MS film response to x rays in the 1.5- to 8-keV energy range

NASA Astrophysics Data System (ADS)

Marshall, F. J.; Knauer, J. P.; Anderson, D.; Schmitt, B. L.

2006-10-01

The absolute response of Kodak Biomax-MS film to x rays in the range from 1.5- to 8-keV has been measured using a laboratory electron-beam generated x-ray source. The measurements were taken at specific line energies by using Bragg diffraction to produce monochromatic beams of x rays. Multiple exposures were taken on Biomax MS film up to levels exceeding optical densities of 2 as measured by a microdensitometer. The absolute beam intensity for each exposure was measured with a Si (Li) detector. Additional response measurements were taken with Kodak direct exposure film (DEF) so as to compare the results of this technique to previously published calibrations. The Biomax-MS results have been fitted to a semiempirical mathematical model (Knauer et al., these proceedings). Users of the model can infer absolute fluences from observed exposure levels at either interpolated or extrapolated energies. To summarize the results: Biomax MS has comparable sensitivity to DEF film below 3keV but has reduced sensitivity above 3keV (˜50%). The lower exposure results from thinner emulsion layers, designed for use with phosphor screens. The ease with which Biomax-MS can be used in place of DEF (same format film, same developing process, and comparable sensitivity) makes it a good replacement.

Absolute calibration of Kodak Biomax-MS film response to x rays in the 1.5- to 8-keV energy range

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

Marshall, F. J.; Knauer, J. P.; Anderson, D.

2006-10-15

The absolute response of Kodak Biomax-MS film to x rays in the range from 1.5- to 8-keV has been measured using a laboratory electron-beam generated x-ray source. The measurements were taken at specific line energies by using Bragg diffraction to produce monochromatic beams of x rays. Multiple exposures were taken on Biomax MS film up to levels exceeding optical densities of 2 as measured by a microdensitometer. The absolute beam intensity for each exposure was measured with a Si(Li) detector. Additional response measurements were taken with Kodak direct exposure film (DEF) so as to compare the results of this techniquemore » to previously published calibrations. The Biomax-MS results have been fitted to a semiempirical mathematical model (Knauer et al., these proceedings). Users of the model can infer absolute fluences from observed exposure levels at either interpolated or extrapolated energies. To summarize the results: Biomax MS has comparable sensitivity to DEF film below 3 keV but has reduced sensitivity above 3 keV ({approx}50%). The lower exposure results from thinner emulsion layers, designed for use with phosphor screens. The ease with which Biomax-MS can be used in place of DEF (same format film, same developing process, and comparable sensitivity) makes it a good replacement.« less

Esr Spectra of Alkali-Metal Atoms on Helium Nanodroplets: a Theoretical Model for the Prediction of Helium Induced Hyperfine Structure Shifts

NASA Astrophysics Data System (ADS)

Hauser, Reas W.; Filatov, Michael; Ernst, Wolfgang E.

2013-06-01

We predict He-droplet-induced changes of the isotropic HFS constant a_{HFS} of the alkali-metal atoms M = Li, Na, K and Rb on the basis of a model description. Optically detected electron spin resonance spectroscopy has allowed high resolution measurements that show the influence of the helium droplet and its size on the unpaired electron spin density at the alkali nucleus. Our theoretical approach to describe this dependence is based on a combination of two well established techniques: Results of relativistic coupled-cluster calculations on the alkali-He dimers (energy and HFS constant as functions of the binding length) are mapped onto the doped-droplet-situation with the help of helium-density functional theory. We simulate doped droplets He_{N} with N ranging from 50 to 10000, using the diatomic alkali-He-potential energy curves as input. From the obtained density profiles we evaluate average distances between the dopant atom and its direct helium neighborhood. The distances are then set in relation to the variation of the HFS constant with binding length in the simplified alkali-He-dimer model picture. This method yields reliable relative shifts but involves a systematic absolute error. Hence, the absolute values of the shifts are tied to one experimentally determined HFS constant for ^{85}Rb-He_{N = 2000}. With this parameter choice we obtain results in good agreement with the available experimental data for Rb and K^{a,b} confirming the predicted 1/N trend of the functional dependence^{c}. M. Koch, G. Auböck, C. Callegari, and W. E. Ernst, Phys. Rev. Lett. 103, 035302-1-4 (2009) M. Koch, C. Callegari, and W. E. Ernst, Mol. Phys. 108 (7), 1005-1011 (2010) A. W. Hauser, T. Gruber, M. Filatov, and W. E. Ernst, ChemPhysChem (2013) online DOI: 10.1002/cphc.201200697

Error analysis of multi-needle Langmuir probe measurement technique.

PubMed

Barjatya, Aroh; Merritt, William

2018-04-01

Multi-needle Langmuir probe is a fairly new instrument technique that has been flown on several recent sounding rockets and is slated to fly on a subset of QB50 CubeSat constellation. This paper takes a fundamental look into the data analysis procedures used for this instrument to derive absolute electron density. Our calculations suggest that while the technique remains promising, the current data analysis procedures could easily result in errors of 50% or more. We present a simple data analysis adjustment that can reduce errors by at least a factor of five in typical operation.

Error analysis of multi-needle Langmuir probe measurement technique

NASA Astrophysics Data System (ADS)

Barjatya, Aroh; Merritt, William

2018-04-01

Multi-needle Langmuir probe is a fairly new instrument technique that has been flown on several recent sounding rockets and is slated to fly on a subset of QB50 CubeSat constellation. This paper takes a fundamental look into the data analysis procedures used for this instrument to derive absolute electron density. Our calculations suggest that while the technique remains promising, the current data analysis procedures could easily result in errors of 50% or more. We present a simple data analysis adjustment that can reduce errors by at least a factor of five in typical operation.

Absolute Negative Resistance Induced by Directional Electron-Electron Scattering in a Two-Dimensional Electron Gas

NASA Astrophysics Data System (ADS)

Kaya, Ismet I.; Eberl, Karl

2007-05-01

A three-terminal device formed by two electrostatic barriers crossing an asymmetrically patterned two-dimensional electron gas displays an unusual potential depression at the middle contact, yielding absolute negative resistance. The device displays momentum and current transfer ratios that far exceed unity. The observed reversal of the current or potential in the middle terminal can be interpreted as the analog of Bernoulli’s effect in a Fermi liquid. The results are explained by directional scattering of electrons in two dimensions.

Spectra of random operators with absolutely continuous integrated density of states

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

Rio, Rafael del, E-mail: delrio@iimas.unam.mx, E-mail: delriomagia@gmail.com

2014-04-15

The structure of the spectrum of random operators is studied. It is shown that if the density of states measure of some subsets of the spectrum is zero, then these subsets are empty. In particular follows that absolute continuity of the integrated density of states implies singular spectra of ergodic operators is either empty or of positive measure. Our results apply to Anderson and alloy type models, perturbed Landau Hamiltonians, almost periodic potentials, and models which are not ergodic.

Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.

PubMed

Verma, Prakash; Bartlett, Rodney J

2016-07-21

Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

Anchoring the Gas-Phase Acidity Scale from Hydrogen Sulfide to Pyrrole. Experimental Bond Dissociation Energies of Nitromethane, Ethanethiol, and Cyclopentadiene.

PubMed

Ervin, Kent M; Nickel, Alex A; Lanorio, Jerry G; Ghale, Surja B

2015-07-16

A meta-analysis of experimental information from a variety of sources is combined with statistical thermodynamics calculations to refine the gas-phase acidity scale from hydrogen sulfide to pyrrole. The absolute acidities of hydrogen sulfide, methanethiol, and pyrrole are evaluated from literature R-H bond energies and radical electron affinities to anchor the scale. Relative acidities from proton-transfer equilibrium experiments are used in a local thermochemical network optimized by least-squares analysis to obtain absolute acidities of 14 additional acids in the region. Thermal enthalpy and entropy corrections are applied using molecular parameters from density functional theory, with explicit calculation of hindered rotor energy levels for torsional modes. The analysis reduces the uncertainties of the absolute acidities of the 14 acids to within ±1.2 to ±3.3 kJ/mol, expressed as estimates of the 95% confidence level. The experimental gas-phase acidities are compared with calculations, with generally good agreement. For nitromethane, ethanethiol, and cyclopentadiene, the refined acidities can be combined with electron affinities of the corresponding radicals from photoelectron spectroscopy to obtain improved values of the C-H or S-H bond dissociation energies, yielding D298(H-CH2NO2) = 423.5 ± 2.2 kJ mol(-1), D298(C2H5S-H) = 364.7 ± 2.2 kJ mol(-1), and D298(C5H5-H) = 347.4 ± 2.2 kJ mol(-1). These values represent the best-available experimental bond dissociation energies for these species.

First light measurements of the Total Solar Irradiance experiment CLARA on NORSAT-1

NASA Astrophysics Data System (ADS)

Schmutz, Werner

2016-07-01

NORSAT-1 is a Norwegian micro-satellite, which will be launched April 22, 2016. (In the future at the time of writing this abstract.) The satellite carries two scientific instruments and an AIS receiver for performing ship detection from space. One of the scientific instruments is a Compact Light-weight Absolute RAdiometer (CLARA) and the other is a Langmuir Probe instrument comprising four probes mounted on booms. The latter experiment will measure electron density and the platform's floating potential along the orbit. The University of Oslo provides the Langmuir probes. The radiometer experiment CLARA has been built by PMOD/WRC funded through the Swiss PRODEX program. It will measure Total Solar Irradiance with an instrument of novel design that is optimized for minimizing mass and size by still ensuring highest measuring accuracy and thermal stability. The radiometers of CLARA have been fully characterized as well as calibrated at the TRF facility. It is expected that the first light accuracy of the absolute measurement of Total Solar Irradiance will be better than pm0.3 W/m^{2, allowing to probe the current TSI composite for its absolute level. The presentation will give an overview of the CLARA instrument and its calibration. It is expected that at the time of the COSPAR conference the first light TSI value of CLARA/NORSAT-1 is ready for publication. Together with a previous absolute TSI measurements available for July 27, 2010 measured by PREMOS/PICARD the new absolute TSI measurement will be used to test the accuracy of long term TSI trend given by the relative TSI composite.

Targeted Proteomics and Absolute Protein Quantification for the Construction of a Stoichiometric Host-Pathogen Surface Density Model.

PubMed

Sjöholm, Kristoffer; Kilsgård, Ola; Teleman, Johan; Happonen, Lotta; Malmström, Lars; Malmström, Johan

2017-04-01

Sepsis is a systemic immune response responsible for considerable morbidity and mortality. Molecular modeling of host-pathogen interactions in the disease state represents a promising strategy to define molecular events of importance for the transition from superficial to invasive infectious diseases. Here we used the Gram-positive bacterium Streptococcus pyogenes as a model system to establish a mass spectrometry based workflow for the construction of a stoichiometric surface density model between the S. pyogenes surface, the surface virulence factor M-protein, and adhered human blood plasma proteins. The workflow relies on stable isotope labeled reference peptides and selected reaction monitoring mass spectrometry analysis of a wild-type strain and an M-protein deficient mutant strain, to generate absolutely quantified protein stoichiometry ratios between S. pyogenes and interacting plasma proteins. The stoichiometry ratios in combination with a novel targeted mass spectrometry method to measure cell numbers enabled the construction of a stoichiometric surface density model using protein structures available from the protein data bank. The model outlines the topology and density of the host-pathogen protein interaction network on the S. pyogenes bacterial surface, revealing a dense and highly organized protein interaction network. Removal of the M-protein from S. pyogenes introduces a drastic change in the network topology, validated by electron microscopy. We propose that the stoichiometric surface density model of S. pyogenes in human blood plasma represents a scalable framework that can continuously be refined with the emergence of new results. Future integration of new results will improve the understanding of protein-protein interactions and their importance for bacterial virulence. Furthermore, we anticipate that the general properties of the developed workflow will facilitate the production of stoichiometric surface density models for other types of host-pathogen interactions. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Adiabatic corrections to density functional theory energies and wave functions.

PubMed

Mohallem, José R; Coura, Thiago de O; Diniz, Leonardo G; de Castro, Gustavo; Assafrão, Denise; Heine, Thomas

2008-09-25

The adiabatic finite-nuclear-mass-correction (FNMC) to the electronic energies and wave functions of atoms and molecules is formulated for density-functional theory and implemented in the deMon code. The approach is tested for a series of local and gradient corrected density functionals, using MP2 results and diagonal-Born-Oppenheimer corrections from the literature for comparison. In the evaluation of absolute energy corrections of nonorganic molecules the LDA PZ81 functional works surprisingly better than the others. For organic molecules the GGA BLYP functional has the best performance. FNMC with GGA functionals, mainly BLYP, show a good performance in the evaluation of relative corrections, except for nonorganic molecules containing H atoms. The PW86 functional stands out with the best evaluation of the barrier of linearity of H2O and the isotopic dipole moment of HDO. In general, DFT functionals display an accuracy superior than the common belief and because the corrections are based on a change of the electronic kinetic energy they are here ranked in a new appropriate way. The approach is applied to obtain the adiabatic correction for full atomization of alcanes C(n)H(2n+2), n = 4-10. The barrier of 1 mHartree is approached for adiabatic corrections, justifying its insertion into DFT.

Parameterized study of the ionospheric modification associated with sun-aligned polar cap arcs

NASA Technical Reports Server (NTRS)

Crain, D. J.; Sojka, J. J.; Schunk, R. W.; Zhu, L.

1993-01-01

The local ionospheric modification that is due to a generalized steady state solar aligned (SA) arc structure is addressed. For a representative set of SA arc parameters which includes both convection and precipitation, emphasis is placed on the modification by SA polar cap arcs upon the F region electron density and the height integrated conductivity. At low fluxes and low characteristic energies, SA polar cap arcs have the most pronounced relative effect at F region altitudes in darkness for winter solar minimum conditions. The absolute enhancement in summer solar minimum and winter solar maximum is equivalent to that of winter solar minimum, but the higher ambient densities make the relative enhancement less. The TEC enhancement associated with an SA arc may be used to indicate the degree of plasma cross flow across the arc.

Volumetric mammographic density: heritability and association with breast cancer susceptibility loci.

PubMed

Brand, Judith S; Humphreys, Keith; Thompson, Deborah J; Li, Jingmei; Eriksson, Mikael; Hall, Per; Czene, Kamila

2014-12-01

Mammographic density is a strong heritable trait, but data on its genetic component are limited to area-based and qualitative measures. We studied the heritability of volumetric mammographic density ascertained by a fully-automated method and the association with breast cancer susceptibility loci. Heritability of volumetric mammographic density was estimated with a variance component model in a sib-pair sample (N pairs = 955) of a Swedish screening based cohort. Associations with 82 established breast cancer loci were assessed in an independent sample of the same cohort (N = 4025 unrelated women) using linear models, adjusting for age, body mass index, and menopausal status. All tests were two-sided, except for heritability analyses where one-sided tests were used. After multivariable adjustment, heritability estimates (standard error) for percent dense volume, absolute dense volume, and absolute nondense volume were 0.63 (0.06) and 0.43 (0.06) and 0.61 (0.06), respectively (all P < .001). Percent and absolute dense volume were associated with rs10995190 (ZNF365; P = 9.0 × 10(-6) and 8.9 × 10(-7), respectively) and rs9485372 (TAB2; P = 1.8 × 10(-5) and 1.8 × 10(-3), respectively). We also observed associations of rs9383938 (ESR1) and rs2046210 (ESR1) with the absolute dense volume (P = 2.6 × 10(-4) and 4.6 × 10(-4), respectively), and rs6001930 (MLK1) and rs17356907 (NTN4) with the absolute nondense volume (P = 6.7 × 10(-6) and 8.4 × 10(-5), respectively). Our results support the high heritability of mammographic density, though estimates are weaker for absolute than percent dense volume. We also demonstrate that the shared genetic component with breast cancer is not restricted to dense tissues only. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Measurements of Laser Plasma Instability (LPI) and Electron Density/Temperature Profiles in Plasmas Produced by the Nike KrF Laser

NASA Astrophysics Data System (ADS)

Oh, Jaechul; Weaver, J. L.; Serlin, V.; Obenschain, S. P.

2016-10-01

We will present results of simultaneous measurements of LPI-driven light scattering and density/temperature profiles in CH plasmas produced by the Nike krypton fluoride laser (λ = 248 nm). The primary diagnostics for the LPI measurement are time-resolved spectrometers with absolute intensity calibration in spectral ranges relevant to the optical detection of stimulated Raman scattering or two plasmon decay. The spectrometers are capable of monitoring signal intensity relative to thermal background radiation from plasma providing a useful way to analyze LPI initiation. For further understanding of LPI processes, the recently implemented grid image refractometer (Nike-GIR)a is used to measure the coronal plasma profiles. In this experiment, Nike-GIR is equipped with a 5th harmonic probe laser (λ = 213 nm) in attempt to probe into a high density region over the previous peak density with λ = 263 nm probe light ( 4 ×1021 cm-3). The LPI behaviors will be discussed with the measured data sets. Work supported by DoE/NNSA.

Measurements and modeling of transport and impurity radial profiles in the EXTRAP T2R reversed field pinch

NASA Astrophysics Data System (ADS)

Kuldkepp, M.; Brunsell, P. R.; Cecconello, M.; Dux, R.; Menmuir, S.; Rachlew, E.

2006-09-01

Radial impurity profiles of oxygen in the rebuilt reversed field pinch EXTRAP T2R [P. R. Brunsell et al., Plasma Phys. Control. Fusion 43, 1457 (2001)] have been measured with a multichannel spectrometer. Absolute ion densities for oxygen peak between 1-4×1010cm-3 for a central electron density of 1×1013cm-3. Transport simulations with the one-dimensional transport code STRAHL with a diffusion coefficient of 20m2 s-1 yield density profiles similar to those measured. Direct measurement of the ion profile evolution during pulsed poloidal current drive suggests that the diffusion coefficient is reduced by a factor ˜2 in the core but remains unaffected toward the edge. Core transport is not significantly affected by the radial magnetic field growth seen at the edge in discharges without feedback control. This indicates that the mode core amplitude remains the same while the mode eigenfunction increases at the edge.

Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

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

Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt; Ferreira da Silva, F.; Lange, E.

2016-07-21

We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to themore » 3sσ/σ{sup ∗}(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth’s atmosphere (0–50 km).« less

Thermodynamic properties of ideal Fermi gases in a harmonic potential in an n-dimensional space under the generalized uncertainty principle

NASA Astrophysics Data System (ADS)

Li, Heling; Ren, Jinxiu; Wang, Wenwei; Yang, Bin; Shen, Hongjun

2018-02-01

Using the semi-classical (Thomas-Fermi) approximation, the thermodynamic properties of ideal Fermi gases in a harmonic potential in an n-dimensional space are studied under the generalized uncertainty principle (GUP). The mean particle number, internal energy, heat capacity and other thermodynamic variables of the Fermi system are calculated analytically. Then, analytical expressions of the mean particle number, internal energy, heat capacity, chemical potential, Fermi energy, ground state energy and amendments of the GUP are obtained at low temperatures. The influence of both the GUP and the harmonic potential on the thermodynamic properties of a copper-electron gas and other systems with higher electron densities are studied numerically at low temperatures. We find: (1) When the GUP is considered, the influence of the harmonic potential is very much larger, and the amendments produced by the GUP increase by eight to nine orders of magnitude compared to when no external potential is applied to the electron gas. (2) The larger the particle density, or the smaller the particle masses, the bigger the influence of the GUP. (3) The effect of the GUP increases with the increase in the spatial dimensions. (4) The amendments of the chemical potential, Fermi energy and ground state energy increase with an increase in temperature, while the heat capacity decreases. T F0 is the Fermi temperature of the ideal Fermi system in a harmonic potential. When the temperature is lower than a certain value (0.22 times T F0 for the copper-electron gas, and this value decreases with increasing electron density), the amendment to the internal energy is positive, however, the amendment decreases with increasing temperature. When the temperature increases to the value, the amendment is zero, and when the temperature is higher than the value, the amendment to the internal energy is negative and the absolute value of the amendment increases with increasing temperature. (5) When electron density is greater than or equal to 1037 m-3, the influence of the GUP becomes the dominant factor affecting the thermodynamic properties of the system.

Gas-Grain Models for Interstellar Anion Chemistry

NASA Technical Reports Server (NTRS)

Cordiner, M. A.; Charnely, S. B.

2012-01-01

Long-chain hydrocarbon anions C(sub n) H(-) (n = 4, 6, 8) have recently been found to be abundant in a variety of interstellar clouds. In order to explain their large abundances in the denser (prestellar/protostellar) environments, new chemical models are constructed that include gas-grain interactions. Models including accretion of gas-phase species onto dust grains and cosmic-ray-induced desorption of atoms are able to reproduce the observed anion-to-neutral ratios, as well as the absolute abundances of anionic and neutral carbon chains, with a reasonable degree of accuracy. Due to their destructive effects, the depletion of oxygen atoms onto dust results in substantially greater polyyne and anion abundances in high-density gas (with n(sub H2) approx > / cubic cm). The large abundances of carbon-chain-bearing species observed in the envelopes of protostars such as L1527 can thus be explained without the need for warm carbon-chain chemistry. The C6H(-) anion-to-neutral ratio is found to be most sensitive to the atomic O and H abundances and the electron density. Therefore, as a core evolves, falling atomic abundances and rising electron densities are found to result in increasing anion-to-neutral ratios. Inclusion of cosmic-ray desorption of atoms in high-density models delays freeze-out, which results in a more temporally stable anion-to-neutral ratio, in better agreement with observations. Our models include reactions between oxygen atoms and carbon-chain anions to produce carbon-chain-oxide species C6O, C7O, HC6O, and HC7O, the abundances of which depend on the assumed branching ratios for associative electron detachment

Electron Emission from Amorphous Solid Water Induced by Passage of Energetic Protons and Fluorine Ions

PubMed Central

Toburen, L. H.; McLawhorn, S. L.; McLawhorn, R. A.; Carnes, K. D.; Dingfelder, M.; Shinpaugh, J. L.

2013-01-01

Absolute doubly differential electron emission yields were measured from thin films of amorphous solid water (ASW) after the transmission of 6 MeV protons and 19 MeV (1 MeV/nucleon) fluorine ions. The ASW films were frozen on thin (1-μm) copper foils cooled to approximately 50 K. Electrons emitted from the films were detected as a function of angle in both the forward and backward direction and as a function of the film thickness. Electron energies were determined by measuring the ejected electron time of flight, a technique that optimizes the accuracy of measuring low-energy electron yields, where the effects of molecular environment on electron transport are expected to be most evident. Relative electron emission yields were normalized to an absolute scale by comparison of the integrated total yields for proton-induced electron emission from the copper substrate to values published previously. The absolute doubly differential yields from ASW are presented along with integrated values, providing single differential and total electron emission yields. These data may provide benchmark tests of Monte Carlo track structure codes commonly used for assessing the effects of radiation quality on biological effectiveness. PMID:20681805

RF magnetized ring-shaped plasma for target utilization obtained with circular magnet monopole arrangement

NASA Astrophysics Data System (ADS)

Amzad Hossain, Md.; Ohtsu, Yasunori

2018-01-01

We proposed a new setup for generating outer ring-shaped radio frequency (RF) magnetized plasma near the chamber wall using monopole magnet setups. Three monopole magnet setups with (a) R = 5 mm, (b) R = 20 mm, and (c) R = 35 mm were investigated, where R is the gap between the magnets in consecutive circles. The distributions of the two dimensional magnetic flux lines, the absolute value of the horizontal magnetic flux density, and the discharge voltage were investigated for the proposed setups to produce outer ring-shaped plasma. A highly luminous ring-shaped plasma was observed for the setup (a), whereas multi-ring discharges were observed for the setups (b) and (c). It was found that the electron temperature decreases with increasing gas pressure for all cases. The electron temperatures were 2.42, 1.71, and 1.15 eV at an Ar gas pressure of 4 Pa for setups (a), (b), and (c), respectively. The plasma density was approximately the same for setups (b) and (c) at all gas pressures. The highest plasma densities were 6.26 × 1015, 1.06 × 1016, and 1.11 × 1016 m-3 at 5 Pa for setups (a), (b), and (c), respectively. It was found that the electron mean free path was 41.4, 63.17, and 84.66 mm at an Ar gas pressure of 5 Pa for setups (a), (b), and (c), respectively. The electron neutral collision frequency for setup (a) was higher than those for setups (b) and (c) at a constant RF power of 40 W and an axial distance of z = 13 mm from the target surface. The radial profile of the ion saturation current for setup (b) was more uniform than those for setups (a) and (c).

Characterisation of [Cu4S], the catalytic site in nitrous oxide reductase, by EPR spectroscopy.

PubMed

Oganesyan, Vasily S; Rasmussen, Tim; Fairhurst, Shirley; Thomson, Andrew J

2004-04-07

The enzyme nitrous oxide reductase (N(2)OR) has a unique tetranuclear copper centre [Cu(4)S], called Cu(Z), at the catalytic site for the two-electron reduction of N(2)O to N(2). The X- and Q-band EPR spectra have been recorded from two forms of the catalytic site of the enzyme N(2)OR from Paracoccus pantotrophus, namely, a form prepared anaerobically, Cu(Z), that undergoes a one-electron redox cycle and Cu(Z)*, prepared aerobically, which cannot be redox cycled. The spectra of both species are axial with that of Cu(Z) showing a rich hyperfine splitting in the g||-region at X-band. DFT calculations were performed to gain insight into the electronic configuration and ground-state properties of Cu(Z) and to calculate EPR parameters. The results for the oxidation state [Cu(+1)(3)Cu(+2)(1)S](3+) are in good agreement with values obtained from the fitting of experimental spectra, confirming the absolute oxidation state of Cu(Z). The unpaired spin density in this configuration is delocalised over four copper ions, thus, Cu(I) 20.1%, Cu(II) 9.5%, Cu(III) 4.8% and Cu(IV) 9.2%, the mu(4)-sulfide ion and oxygen ligand. The three copper ions carrying the highest spin density plus the sulfide ion lie approximately in the same plane while the fourth copper ion is perpendicular to this plane and carries only 4.8% spin density. It is suggested that the atoms in this plane represent the catalytic core of Cu(Z), allowing electron redistribution within the plane during interaction with the substrate, N(2)O.

Absolute vibrational excitation cross sections for 1-18 eV electron scattering from condensed dimethyl phosphate (DMP)

NASA Astrophysics Data System (ADS)

Lemelin, V.; Bass, A. D.; Wagner, J. R.; Sanche, L.

2017-12-01

Absolute cross sections (CSs) for vibrational excitation by 1-18 eV electrons incident on condensed dimethyl phosphate (DMP) were measured with a high-resolution electron energy loss (EEL) spectrometer. Absolute CSs were extracted from EEL spectra of DMP condensed on multilayer film of Ar held at about 20 K under ultra-high vacuum (˜1 × 10-11 Torr). Structures observed in the energy dependence of the CSs around 2, 4, 7, and 12 eV were compared with previous results of gas- and solid-phase experiments and with theoretical studies on dimethyl phosphate and related molecules. These structures were attributed to the formation of shape resonances.

Absolute NMR shielding scales and nuclear spin–rotation constants in {sup 175}LuX and {sup 197}AuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br and {sup 127}I)

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

Demissie, Taye B., E-mail: taye.b.demissie@uit.no; Komorovsky, Stanislav; Repisky, Michal

2015-10-28

We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in {sup 175}LuX and {sup 197}AuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. The total nuclear spin–rotation constants determined by adding the relativistic corrections obtained from DFT calculations to the CCSD(T) values are in general in agreement with available experimental data, indicating that the computational approach followed in this study allows us to predict reliable results formore » the unknown spin–rotation constants in these molecules. The total NMR absolute shielding constants are determined for all the nuclei following the same approach as that applied for the nuclear spin–rotation constants. In most of the molecules, relativistic effects significantly change the computed shielding constants, demonstrating that straightforward application of the non-relativistic formula relating the electronic contribution to the nuclear spin–rotation constants and the paramagnetic contribution to the shielding constants does not yield correct results. We also analyze the origin of the unusually large absolute shielding constant and its relativistic correction of gold in AuF compared to the other gold monohalides.« less

Absolute measurements of the triplet-triplet annihilation rate and the charge-carrier recombination layer thickness in working polymer light-emitting diodes based on polyspirobifluorene

NASA Astrophysics Data System (ADS)

Rothe, C.; Al Attar, H. A.; Monkman, A. P.

2005-10-01

The triplet exciton densities in electroluminescent devices prepared from two polyspirobifluorene derivatives have been investigated by means of time-resolved transient triplet absorption as a function of optical and electrical excitation power at 20 K. Because of the low mobility of the triplet excitons at this temperature, the triplet generation profile within the active polymer layer is preserved throughout the triplet lifetime and as a consequence the absolute triplet-triplet annihilation efficiency is not homogeneously distributed but depends on position within the active layer. This then gives a method to measure the charge-carrier recombination layer after electrical excitation relative to the light penetration depth, which is identical to the triplet generation layer after optical excitation. With the latter being obtained from ellipsometry, an absolute value of 5 nm is found for the exciton formation layer in polyspirobifluorene devices. This layer increases to 11 nm if the balance between the electron and the hole mobility is improved by chemically modifying the polymer backbone. Also, and consistent with previous work, triplet diffusion is dispersive at low temperature. As a consequence of this, the triplet-triplet annihilation rate is not a constant in the classical sense but depends on the triplet excitation dose. At 20 K and for typical excitation doses, absolute values of the latter rate are of the order of 10-14cm3s-1 .

Secondary Electron Emission From Solar Cell Coverslides And Its Effect On Absolute Vehicle Charging

NASA Astrophysics Data System (ADS)

Ferguson, Dale C.

2011-10-01

It has often been stated that earthed conductive solar cell coverslides are the best way to prevent electrostatic discharges on space solar arrays in GEO. While it is true that such coverslides will prevent differential charging on the solar arrays, it will be shown through NASCAP- 2k simulations that the secondary electron emission of such coverslides is very important for absolute vehicle charging. In particular, carbon nanotube coatings, due to the extremely low secondary electron emission from carbon, may exacerbate absolute vehicle charging. However, if they are earthed, because of their conductivity they may minimize differential charging and the possibility of arcing elsewhere on the spacecraft. Such results may also be true for insulative coverslides if spacecraft thermal blankets are made of materials with high secondary electron emission. Finally, photoemission from coverslides is investigated, with regard to anti-reflection coatings. Surfaces which reflect UV can have low photoemission, while those that absorb may have higher photoemission rates. Thus, anti-reflection coatings may lead to higher absolute spacecraft charging rates. NASCAP-2k simulations will be used to investigate these dependences for realistic spacecraft.

Laser-induced plasma characterization through self-absorption quantification

NASA Astrophysics Data System (ADS)

Hou, JiaJia; Zhang, Lei; Zhao, Yang; Yan, Xingyu; Ma, Weiguang; Dong, Lei; Yin, Wangbao; Xiao, Liantuan; Jia, Suotang

2018-07-01

A self-absorption quantification method is proposed to quantify the self-absorption degree of spectral lines, in which plasma characteristics including electron temperature, elemental concentration ratio, and absolute species number density can be deduced directly. Since there is no spectral intensity involved in the calculation, the analysis results are independent of the self-absorption effects and the additional spectral efficiency calibration is not required. In order to evaluate the practicality, the limitation for application and the precision of this method are also discussed. Experimental results of aluminum-lithium alloy prove that the proposed method is qualified to realize semi-quantitative measurements and fast plasma characteristics diagnostics.

Further New Diterpenoids as PTP1B Inhibitors from the Xisha Soft Coral Sinularia polydactyla.

PubMed

Ye, Fei; Zhu, Zheng-Dan; Gu, Yu-Cheng; Li, Jia; Zhu, Wei-Liang; Guo, Yue-Wei

2018-03-25

A new prenyleudesmane type diterpene, sinupol ( 8 ), and a new capnosane type diterpenoid, sinulacetate ( 9 ), were isolated from the Xisha soft coral Sinularia polydactyla along with five known related diterpenes ( 4 - 7 and 10 ). Their structures, including absolute configurations, were determined by extensive spectroscopic analysis, the comparison of their NMR data with those of related compounds, and time-dependent density functional theory electronic circular dichroism (TDDFT ECD) calculations. Both new compounds ( 8 and 9 ) exhibited promising inhibitory activity against protein tyrosine phosphatase 1B (PTP1B), a potential drug target for the treatment of type II diabetes and obesity.

Investigating fold structures of 2D materials by quantitative transmission electron microscopy.

PubMed

Wang, Zhiwei; Zhang, Zengming; Liu, Wei; Wang, Zhong Lin

2017-04-01

We report an approach developed for deriving 3D structural information of 2D membrane folds based on the recently-established quantitative transmission electron microscopy (TEM) in combination with density functional theory (DFT) calculations. Systematic multislice simulations reveal that the membrane folding leads to sufficiently strong electron scattering which enables a precise determination of bending radius. The image contrast depends also on the folding angles of 2D materials due to the variation of projection potentials, which however exerts much smaller effect compared with the bending radii. DFT calculations show that folded edges are typically characteristic of (fractional) nanotubes with the same curvature retained after energy optimization. Owing to the exclusion of Stobbs factor issue, numerical simulations were directly used in comparison with the experimental measurements on an absolute contrast scale, which results in a successful determination of bending radius of folded monolayer MoS 2 films. The method should be applicable to characterizing all 2D membranes with 3D folding features. Copyright © 2017 Elsevier Ltd. All rights reserved.

Improved cross-calibration of Thomson scattering and electron cyclotron emission with ECH on DIII-D.

PubMed

Brookman, M W; Austin, M E; McLean, A G; Carlstrom, T N; Hyatt, A W; Lohr, J

2016-11-01

Thomson scattering produces n e profiles from measurement of scattered laser beam intensity. Rayleigh scattering provides a first calibration of the relation n e ∝ I TS , which depends on many factors (e.g., laser alignment and power, optics, and measurement systems). On DIII-D, the n e calibration is adjusted against an absolute n e from the density-driven cutoff of the 48 channel 2nd harmonic X-mode electron cyclotron emission system. This method has been used to calibrate Thomson n e from the edge to near the core (r/a > 0.15). Application of core electron cyclotron heating improves the quality of cutoff and depth of its penetration into the core, and also changes underlying MHD activity, minimizing crashes which confound calibration. Less fueling is needed as "ECH pump-out" generates a plasma ready to take up gas. On removal of gyrotron power, cutoff penetrates into the core as channels fall successively and smoothly into cutoff.

The Positronium Radiative Combination Spectrum: Calculation in the Limit of Thermal Positrons and Low Densities

NASA Technical Reports Server (NTRS)

Wallyn, P.; Mahoney, W. A.; Durouchoux, Ph.; Chapuis, C.

1996-01-01

We calculate the intensities of the positronium de-excitation lines for two processes: (1) the radiative combination of free thermal electrons and positrons for transitions with principal quantum number n less than 20, and (2) charge exchange between free positrons and hydrogen and helium atoms, restricting our evaluation to the Lyman-alpha line. We consider a low-density medium modeled by the case A assumption of Baker & Menzel and use the "nL method" of Pengelly to calculate the absolute intensities. We also evaluate the positronium fine and hyperfine intensities and show that these transitions are in all cases much weaker than positronium de-excitation lines in the same wavelength range. We also extrapolate our positronium de-excitation intensities to the submillimeter, millimeter, and centimeter wavelengths. Our results favor the search of infrared transitions of positronium lines for point sources when the visual extinction A, is greater than approx. 5.

The Role of Helium Metastable States in Radio-Frequency Helium-Oxygen Atmospheric Pressure Plasma Jets: Measurement and Numerical Simulation

NASA Astrophysics Data System (ADS)

Niemi, Kari; Waskoenig, Jochen; Sadeghi, Nader; Gans, Timo; O'Connell, Deborah

2011-10-01

Absolute densities of metastable He atoms were measured line-of sight integrated along the plasma channel of a capacitively-coupled radio-frequency driven atmospheric pressure plasma jet operated in helium oxygen mixtures by tunable diode-laser absorption spectroscopy. Dependencies of the He metastable density with oxygen admixtures up to 1 percent were investigated. Results are compared to a 1-d numerical simulation, which includes a semi-kinetical treatment of the electron dynamics and the complex plasma chemistry (20 species, 184 reactions), and very good agreement is found. The main formation mechanisms for the helium metastables are identified and analyzed, including their pronounced spatio-temporal dynamics. Penning ionization through helium metastables is found to be significant for plasma sustainment, while it is revealed that helium metastables are not an important energy carrying species into the jet effluent and therefore will not play a direct role in remote surface treatments.

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

NASA Astrophysics Data System (ADS)

Kubas, Adam; Hoffmann, Felix; Heck, Alexander; Oberhofer, Harald; Elstner, Marcus; Blumberger, Jochen

2014-03-01

We introduce a database (HAB11) of electronic coupling matrix elements (Hab) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute Hab values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA.

Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.

PubMed

Verma, Prakash; Derricotte, Wallace D; Evangelista, Francesco A

2016-01-12

Orthogonality constrained density functional theory (OCDFT) provides near-edge X-ray absorption (NEXAS) spectra of first-row elements within one electronvolt from experimental values. However, with increasing atomic number, scalar relativistic effects become the dominant source of error in a nonrelativistic OCDFT treatment of core-valence excitations. In this work we report a novel implementation of the spin-free exact-two-component (X2C) one-electron treatment of scalar relativistic effects and its combination with a recently developed OCDFT approach to compute a manifold of core-valence excited states. The inclusion of scalar relativistic effects in OCDFT reduces the mean absolute error of second-row elements core-valence excitations from 10.3 to 2.3 eV. For all the excitations considered, the results from X2C calculations are also found to be in excellent agreement with those from low-order spin-free Douglas-Kroll-Hess relativistic Hamiltonians. The X2C-OCDFT NEXAS spectra of three organotitanium complexes (TiCl4, TiCpCl3, TiCp2Cl2) are in very good agreement with unshifted experimental results and show a maximum absolute error of 5-6 eV. In addition, a decomposition of the total transition dipole moment into partial atomic contributions is proposed and applied to analyze the nature of the Ti pre-edge transitions in the three organotitanium complexes.

The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n](m); An = U, Pu, Np; L = H2O, Cl-, CO3(2-), CH3CO2(-), OH-) in aqueous solution, studied by density functional theory methods.

PubMed

Austin, Jonathan P; Sundararajan, Mahesh; Vincent, Mark A; Hillier, Ian H

2009-08-14

The geometric and electronic structures of the aqua, chloro, acetato, hydroxo and carbonato complexes of U, Np and Pu in both their (VI) and (V) oxidation states, and in an aqueous environment, have been studied using density functional theory methods. We have obtained micro-solvated structures derived from molecular dynamics simulations and included the bulk solvent using a continuum model. We find that two different hydrogen bonding patterns involving the axial actinyl oxygen atoms are sometimes possible, and may give rise to different An-O bond lengths and vibrational frequencies. These alternative structures are reflected in the experimental An-O bond lengths of the aqua and carbonato complexes. The variation of the redox potential of the uranyl complexes with the different ligands has been studied using both BP86 and B3LYP functionals. The relative values for the four uranium complexes having anionic ligands are in surprisingly good agreement with experiment, although the absolute values are in error by approximately 1 eV. The absolute error for the aqua species is much less, leading to an incorrect order of the redox potentials of the aqua and chloro species.

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

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

Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S., E-mail: thygesen@fysik.dtu.dk

We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GWmore » (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.« less

Improvements to the MST Thomson Scattering Diagnostic

NASA Astrophysics Data System (ADS)

Adams, D. T.; Borchardt, M. T.; den Hartog, D. J.; Holly, D. J.; Kile, T.; Kubala, S. Z.; Jacobson, C. M.; Thomas, M. A.; Wallace, J. P.; Young, W. C.; MST Thomson Scattering Team

2017-10-01

Multiple upgrades to the MST Thomson Scattering diagnostic have been implemented to expand capabilities of the system. In the past, stray laser light prevented electron density measurements everywhere and temperature measurements for -z/a >0.75. To mitigate stray light, a new laser beamline is being commissioned that includes a longer entrance flight tube, close-fitting apertures, and baffles. A polarizer has been added to the collection optics to further reduce stray light. An absolute density calibration using Rayleigh scattering in argon will be performed. An insertable integrating sphere will provide a full-system spectral calibration as well as maps optical fibers to machine coordinates. Reduced transmission of the collection optics due to coatings from plasma-surface interactions is regularly monitored to inform timely replacements of the first lens. Long-wavelength filters have been installed to better characterize non-Maxwellian electron distribution features. Previous work has identified residual photons not described by a Maxwellian distribution during m =0 magnetic bursts. Further effort to characterize the distribution function will be described. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences program under Award No. DE-FC02-05ER54814.

Kinetics of highly vibrationally excited O2(X) molecules in inductively-coupled oxygen plasmas

NASA Astrophysics Data System (ADS)

Annušová, Adriana; Marinov, Daniil; Booth, Jean-Paul; Sirse, Nishant; Lino da Silva, Mário; Lopez, Bruno; Guerra, Vasco

2018-04-01

The high degree of vibrational excitation of O2 ground state molecules recently observed in inductively coupled plasma discharges is investigated experimentally in more detail and interpreted using a detailed self-consistent 0D global kinetic model for oxygen plasmas. Additional experimental results are presented and used to validate the model. The vibrational kinetics considers vibrational levels up to v = 41 and accounts for electron impact excitation and de-excitation (e-V), vibration-to-translation relaxation (V-T) in collisions with O2 molecules and O atoms, vibration-to-vibration energy exchanges (V-V), excitation of electronically excited states, dissociative electron attachment, and electron impact dissociation. Measurements were performed at pressures of 10–80 mTorr (1.33 and 10.67 Pa) and radio frequency (13.56 MHz) powers up to 500 W. The simulation results are compared with the absolute densities in each O2 vibrational level obtained by high sensitivity absorption spectroscopy measurements of the Schumann–Runge bands for O2(X, v = 4–18), O(3 P) atom density measurements by two-photon absorption laser induced fluorescence (TALIF) calibrated against Xe, and laser photodetachment measurements of the O‑ negative ions. The highly excited O2(X, v) distribution exhibits a shape similar to a Treanor-Gordiets distribution, but its origin lies in electron impact e-V collisions and not in V-V up-pumping, in contrast to what happens in all other molecular gases known to date. The relaxation of vibrational quanta is mainly due to V-T energy-transfer collisions with O atoms and to electron impact dissociation of vibrationally excited molecules, e+O2(X, v)→O(3P)+O(3P).

Measured oscillator strengths in singly ionized molybdenum

NASA Astrophysics Data System (ADS)

Mayo-García, R.; Aragón, C.; Aguilera, J. A.; Ortiz, M.

2015-11-01

In this article, 112 oscillator strengths from Mo II have been measured, 79 of which for the first time. The radiative parameters have been obtained by laser-induced breakdown spectroscopy (LIBS). The plasma is produced from a fused glass sample prepared from molybdenum oxide with a Mo atomic concentration of 0.1%. The plasma evolved in air at atmospheric pressure, and measurements were carried out with the following plasma parameters: an electron density of (2.5+/- 0.1)\\cdot {10}17 cm-3 and an electron temperature of 14,400+/- 200 K. In these conditions, a local thermodynamic equilibrium environment and an optically thin plasma were confirmed for the measurements. The relative intensities were placed on an absolute scale by combining branching fractions with the measured lifetimes and by comparing well-known lines using the plasma temperature. Comparisons were made to previously obtained experimental and theoretical values wherever possible.

Identification and mitigation of stray laser light in the Thomson scattering system on the Madison Symmetric Torus (MST).

PubMed

Jacobson, C M; Borchardt, M T; Den Hartog, D J; Falkowski, A F; Morton, L A; Thomas, M A

2016-11-01

The Thomson scattering diagnostic on the Madison Symmetric Torus (MST) records excessive levels of stray Nd:YAG laser light. Stray light saturates the 1064 nm spectral channel in all polychromators, which prevents absolute electron density measurements via Rayleigh scattering calibration. Furthermore, stray light contaminates adjacent spectral channels for r/a ≥ 0.75, which renders the diagnostic unable to make electron temperature measurements at these radii. In situ measurements of stray light levels during a vacuum vessel vent are used to identify stray light sources and strategies for reduction of stray light levels. Numerical modeling using Zemax OpticStudio supports these measurements. The model of the vacuum vessel and diagnostic includes synthetic collection optics to enable direct comparison of measured and simulated stray light levels. Modeling produces qualitatively similar stray light distributions to MST measurements, and quantifies the mitigation effects of stray light mitigation strategies prior to implementation.

Identification and mitigation of stray laser light in the Thomson scattering system on the Madison Symmetric Torus (MST)

NASA Astrophysics Data System (ADS)

Jacobson, C. M.; Borchardt, M. T.; Den Hartog, D. J.; Falkowski, A. F.; Morton, L. A.; Thomas, M. A.

2016-11-01

The Thomson scattering diagnostic on the Madison Symmetric Torus (MST) records excessive levels of stray Nd:YAG laser light. Stray light saturates the 1064 nm spectral channel in all polychromators, which prevents absolute electron density measurements via Rayleigh scattering calibration. Furthermore, stray light contaminates adjacent spectral channels for r/a ≥ 0.75, which renders the diagnostic unable to make electron temperature measurements at these radii. In situ measurements of stray light levels during a vacuum vessel vent are used to identify stray light sources and strategies for reduction of stray light levels. Numerical modeling using Zemax OpticStudio supports these measurements. The model of the vacuum vessel and diagnostic includes synthetic collection optics to enable direct comparison of measured and simulated stray light levels. Modeling produces qualitatively similar stray light distributions to MST measurements, and quantifies the mitigation effects of stray light mitigation strategies prior to implementation.

Absolute Scale Quantitative Off-Axis Electron Holography at Atomic Resolution

NASA Astrophysics Data System (ADS)

Winkler, Florian; Barthel, Juri; Tavabi, Amir H.; Borghardt, Sven; Kardynal, Beata E.; Dunin-Borkowski, Rafal E.

2018-04-01

An absolute scale match between experiment and simulation in atomic-resolution off-axis electron holography is demonstrated, with unknown experimental parameters determined directly from the recorded electron wave function using an automated numerical algorithm. We show that the local thickness and tilt of a pristine thin WSe2 flake can be measured uniquely, whereas some electron optical aberrations cannot be determined unambiguously for a periodic object. The ability to determine local specimen and imaging parameters directly from electron wave functions is of great importance for quantitative studies of electrostatic potentials in nanoscale materials, in particular when performing in situ experiments and considering that aberrations change over time.

First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets

NASA Astrophysics Data System (ADS)

Ouyang, Tianhong; Qian, Zhao; Ahuja, Rajeev; Liu, Xiangfa

2018-05-01

The optimized atomic structures, energetics and electronic structures of toxic gas CO adsorption systems on pristine, C-doped and N-vacancy defected h-AlN nanosheets respectively have been investigated using Density functional theory (DFT-D2 method) to explore their potential gas detection or sensing capabilities. It is found that both the C-doping and the N-vacancy defect improve the CO adsorption energies of AlN nanosheet (from pure -3.847 eV to -5.192 eV and -4.959 eV). The absolute value of the system band gap change induced by adsorption of CO can be scaled up to 2.558 eV or 1.296 eV after C-doping or N-vacancy design respectively, which is evidently larger than the value of 0.350 eV for pristine material and will benefit the robustness of electronic signals in potential gas detection. Charge transfer mechanisms between CO and the AlN nanosheet have been presented by the Bader charge and differential charge density analysis to explore the deep origin of the underlying electronic structure changes. This theoretical study is proposed to predict and understand the CO adsorption properties of the pristine and defected h-AlN nanosheets and would help to guide experimentalists to develop better AlN-based two-dimensional materials for efficient gas detection or sensing applications in the future.

Absolute flux density calibrations of radio sources: 2.3 GHz

NASA Technical Reports Server (NTRS)

Freiley, A. J.; Batelaan, P. D.; Bathker, D. A.

1977-01-01

A detailed description of a NASA/JPL Deep Space Network program to improve S-band gain calibrations of large aperture antennas is reported. The program is considered unique in at least three ways; first, absolute gain calibrations of high quality suppressed-sidelobe dual mode horns first provide a high accuracy foundation to the foundation to the program. Second, a very careful transfer calibration technique using an artificial far-field coherent-wave source was used to accurately obtain the gain of one large (26 m) aperture. Third, using the calibrated large aperture directly, the absolute flux density of five selected galactic and extragalactic natural radio sources was determined with an absolute accuracy better than 2 percent, now quoted at the familiar 1 sigma confidence level. The follow-on considerations to apply these results to an operational network of ground antennas are discussed. It is concluded that absolute gain accuracies within + or - 0.30 to 0.40 db are possible, depending primarily on the repeatability (scatter) in the field data from Deep Space Network user stations.

Absolute cascade-free cross-sections for the 2S to 2P transition in Zn(+) using electron-energy-loss and merged-beams methods

NASA Technical Reports Server (NTRS)

Smith, Steven J.; Man, K.-F.; Chutjian, A.; Mawhorter, R. J.; Williams, I. D.

1991-01-01

Absolute cascade-free excitation cross-sections in an ion have been measured for the resonance 2S to 2P transition in Zn(+) using electron-energy-loss and merged electron-ion beams methods. Measurements were carried out at electron energies of below threshold to 6 times threshold. Comparisons are made with 2-, 5-, and 15-state close-coupling and distorted-wave theories. There is good agreement between experiment and the 15-state close-coupling cross-sections over the energy range of the calculations.

Absolute charge calibration of scintillating screens for relativistic electron detection

NASA Astrophysics Data System (ADS)

Buck, A.; Zeil, K.; Popp, A.; Schmid, K.; Jochmann, A.; Kraft, S. D.; Hidding, B.; Kudyakov, T.; Sears, C. M. S.; Veisz, L.; Karsch, S.; Pawelke, J.; Sauerbrey, R.; Cowan, T.; Krausz, F.; Schramm, U.

2010-03-01

We report on new charge calibrations and linearity tests with high-dynamic range for eight different scintillating screens typically used for the detection of relativistic electrons from laser-plasma based acceleration schemes. The absolute charge calibration was done with picosecond electron bunches at the ELBE linear accelerator in Dresden. The lower detection limit in our setup for the most sensitive scintillating screen (KODAK Biomax MS) was 10 fC/mm2. The screens showed a linear photon-to-charge dependency over several orders of magnitude. An onset of saturation effects starting around 10-100 pC/mm2 was found for some of the screens. Additionally, a constant light source was employed as a luminosity reference to simplify the transfer of a one-time absolute calibration to different experimental setups.

Density of Jatropha curcas Seed Oil and its Methyl Esters: Measurement and Estimations

NASA Astrophysics Data System (ADS)

Veny, Harumi; Baroutian, Saeid; Aroua, Mohamed Kheireddine; Hasan, Masitah; Raman, Abdul Aziz; Sulaiman, Nik Meriam Nik

2009-04-01

Density data as a function of temperature have been measured for Jatropha curcas seed oil, as well as biodiesel jatropha methyl esters at temperatures from above their melting points to 90 ° C. The data obtained were used to validate the method proposed by Spencer and Danner using a modified Rackett equation. The experimental and estimated density values using the modified Rackett equation gave almost identical values with average absolute percent deviations less than 0.03% for the jatropha oil and 0.04% for the jatropha methyl esters. The Janarthanan empirical equation was also employed to predict jatropha biodiesel densities. This equation performed equally well with average absolute percent deviations within 0.05%. Two simple linear equations for densities of jatropha oil and its methyl esters are also proposed in this study.

On the possible use of radio occultation middle latitude electron density profiles to retrieve thermospheric parameters

NASA Astrophysics Data System (ADS)

Mikhailov, Andrei V.; Belehaki, Anna; Perrone, Loredanna; Zolesi, Bruno; Tsagouri, Ioanna

2014-04-01

This paper investigates possible use of middle latitude daytime COSMIC and CHAMP ionospheric radio occultation (IRO) electron density profiles (EDPs) to retrieve thermospheric parameters, based on the Mikhailov et al. (2012) method. The aim of this investigation is to assess the applicability of this type of observations for the routine implementation of the method. According to the results extracted from the analysis presented here, about half of COSMIC IRO EDP observed under solar minimum (2007-2008) conditions gave neutral gas density with an inaccuracy close to the declared absolute inaccuracy ±(10-15)% of CHAMP observations, with the results being better than the empirical models JB-2008 and MSISE-00 provide. For the other half of IRO EDP, either the solution provided by the method had to be rejected due to insufficient accuracy or no solution could be obtained. For these cases, the parameters foF2 and hmF2 extracted from the corresponding IRO profiles have been found to be inconsistent with the classic mid-latitude daytime F2-layer formalism that the method relies on, and they are incompatible with the general trend provided by the IRI model. For solar maximum conditions (2002) the method was tested with IRO EDP from CHAMP and it is indicated that its performance is quite stable in the sense that a solution could be obtained for all the cases analyzed here. However available CHAMP EDP are confined by ~ 400 km in altitude and this might be the reason for the 20% bias of the retrieved densities toward larger values in respect to the observed densities. IRO observations up to 600 km under solar maximum are required to confirm the exact performance of the method.

Interstellar absorption along the line of sight to Theta Carinae using Copernicus observations

NASA Technical Reports Server (NTRS)

Allen, M. M.; Jenkins, E. B.; Snow, T. P.

1992-01-01

A profile fitting technique is employed to identify the velocities and Doppler b values for H I and H II clouds along the line of sight to Theta Car. Total abundances and depletions for 12 elements, plus column densities for the J = 0 to J = 5 rotational levels of H2 are obtained. Electron densities for both clouds are calculated from the ratios of the fine-structure levels of C II and N II, obtaining 0.08/cu cm and 1.2/cu cm. The fine-structure levels of C I, which led to 120/cu cm, are used to calculate the neutral hydrogen density for the H I region. D I is also present in the data from the Theta Car line of sight, yielding a D/H ratio of 5 x 10 exp -6. Elemental depletions are calculated for the H I region as well. Comparison of the results for Theta Car and those for Zeta Oph and Alpha Vir shows that the absolute depletions are different; however, the relative depletions are remarkably stable for different physical conditions.

Characterization of long-scale-length plasmas produced from plastic foam targets for laser plasma instability (LPI) research

NASA Astrophysics Data System (ADS)

Oh, Jaechul; Weaver, J. L.; Serlin, V.; Obenschain, S. P.

2017-10-01

We report on an experimental effort to produce plasmas with long scale lengths for the study of parametric instabilities, such as two plasmon decay (TPD) and stimulated Raman scattering (SRS), under conditions relevant to fusion plasma. In the current experiment, plasmas are formed from low density (10-100 mg/cc) CH foam targets irradiated by Nike krypton fluoride laser pulses (λ = 248 nm, 1 nsec FWHM) with energies up to 1 kJ. This experiment is conducted with two primary diagnostics: the grid image refractometer (Nike-GIR) to measure electron density and temperature profiles of the coronas, and time-resolved spectrometers with absolute intensity calibration to examine scattered light features of TPD or SRS. Nike-GIR was recently upgraded with a 5th harmonic probe laser (λ = 213 nm) to access plasma regions near quarter critical density of 248 nm light (4.5 ×1021 cm-3). The results will be discussed with data obtained from 120 μm scale-length plasmas created on solid CH targets in previous LPI experiments at Nike. Work supported by DoE/NNSA.

Electron-hole pair effects in methane dissociative chemisorption on Ni(111)

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

Luo, Xuan; Jiang, Bin, E-mail: bjiangch@ustc.edu.cn; Juaristi, J. Iñaki

The dissociative chemisorption of methane on metal surfaces has attracted much attention in recent years as a prototype of gas-surface reactions in understanding the mode specific and bond selective chemistry. In this work, we systematically investigate the influence of electron-hole pair excitations on the dissociative chemisorption of CH{sub 4}/CH{sub 3}D/CHD{sub 3} on Ni(111). The energy dissipation induced by surface electron-hole pair excitations is modeled as a friction force introduced in the generalized Langevin equation, in which the independent atomic friction coefficients are determined within the local-density friction approximation. Quasi-classical trajectory calculations for CH{sub 4}/CH{sub 3}D/CHD{sub 3} have been carried outmore » on a recently developed twelve-dimensional potential energy surface. Comparing the dissociation probabilities obtained with and without friction, our results clearly indicate that the electron-hole pair effects are generally small, both on absolute reactivity of each vibrational state and on the mode specificity and bond selectivity. Given similar observations in both water and methane dissociation processes, we conclude that electron-hole pair excitations would not play an important role as long as the reaction is direct and the interaction time between the molecule and metal electrons is relatively short.« less

Mass Spectrometric and Langmuir Probe Measurements in Inductively Coupled Plasmas in Ar, CHF3/Ar and CHF3/Ar/O2 Mixtures

NASA Technical Reports Server (NTRS)

Kim, J. S.; Rao, M. V. V. S.; Cappelli, M. A.; Sharma, S. P.; Meyyappan, M.; Arnold, Jim (Technical Monitor)

2000-01-01

Absolute fluxes and energy distributions of ions in inductively coupled plasmas of Ar, CHF3/Ar, and CHF3/Ar/O2 have been measured. These plasmas were generated in a Gaseous Electronics Conference (GEC) cell modified for inductive coupling at pressures 10-50 mTorr and 100-300 W of 13.56 MHz radio frequency (RF) power in various feedgas mixtures. In pure Ar plasmas, the Ar(+) flux increases linearly with pressure as well as RF-power. Total ion flux in CHF3 mixtures decreases with increase in pressure and also CHF3 concentration. Relative ion fluxes observed in the present studies are analyzed with the help of available cross sections for electron impact ionization and charge-exchange ion-molecule reactions. Measurements of plasma potential, electron and ion number densities, electron energy distribution function, and mean electron energy have also been made in the center of the plasma with a RF compensated Langmuir probe. Plasma potential values are compared with the mean ion energies determined from the measured ion energy distributions and are consistent. Electron temperature, plasma potential, and mean ion energy vary inversely with pressure, but increase with CHF3 content in the mixture.

Anti-viral and cytotoxic norbisabolane sesquiterpenoid glycosides from Phyllanthus emblica and their absolute configurations.

PubMed

Lv, Jun-Jiang; Yu, Shan; Xin, Ying; Cheng, Rong-Rong; Zhu, Hong-Tao; Wang, Dong; Yang, Chong-Ren; Xu, Min; Zhang, Ying-Jun

2015-09-01

In an effort to identify anti-viral and cytotoxic compounds from Phyllanthus spp., 14 highly oxygenated norbisabolane sesquiterpenoids, phyllaemblicins H1-H14, were isolated from the roots of Phyllanthus emblica Linn, along with phyllaemblicins B and C and glochicoccinoside D. Their structures were determined on the basis of detailed spectroscopic analysis and chemical methods. Determination of absolute configurations of these compounds was facilitated by theoretical calculations of electronic circular dichroism (ECD) spectra using time-dependent density functional theory (TDDFT) for the aglycone components, and pre-column derivative/chiral HPLC analysis for the monosaccharides. The known glochicoccinoside D displayed potent activity against influenza A virus strain H3N2 and hand, foot and mouth virus EV71, with IC50 values of 4.5±0.6 and 2.6±0.7 μg/ml, respectively. Phyllaemblicin H1 showed moderate cytotoxicity against human cancer cell lines A-549 and SMMC-7721, with IC50 values of 4.7±0.7 and 9.9±1.3 μM, respectively. Copyright © 2015 Elsevier Ltd. All rights reserved.

In search of the `impenetrable' volume of a molecule in a noncovalent complex

NASA Astrophysics Data System (ADS)

Murray, Jane S.; Politzer, Peter

2018-03-01

We propose to characterise the "impenetrable" volumes of molecules A and B in a complex A--B by finding that contour of its electronic density that separates the molecular surfaces of A and B but leaves them almost touching. The volume of the complex within that contour is always less than within the 0.001 au contour. The percent difference measures the interpenetration of the two molecules at equilibrium, and is found to directly correlate with the binding energy of the complex. We interpret the volume of each molecule that is enclosed by the almost-touching contour as that molecule's impenetrable volume relative to its particular partner. The percents by which the molecules' relative impenetrable volumes differ from their 0.001 au volumes in the free states also correlate with the strengths of the interactions. This allows the "absolute" impenetrable volume of any molecule to be estimated as ∼25% of its 0.001 au volume in the free state. However this absolute impenetrable volume is only approached by the molecule in a relatively strong interaction.

Sub-millisecond electron density profile measurement at the JET tokamak with the fast lithium beam emission spectroscopy system

NASA Astrophysics Data System (ADS)

Réfy, D. I.; Brix, M.; Gomes, R.; Tál, B.; Zoletnik, S.; Dunai, D.; Kocsis, G.; Kálvin, S.; Szabolics, T.; JET Contributors

2018-04-01

Diagnostic alkali atom (e.g., lithium) beams are routinely used to diagnose magnetically confined plasmas, namely, to measure the plasma electron density profile in the edge and the scrape off layer region. A light splitting optics system was installed into the observation system of the lithium beam emission spectroscopy diagnostic at the Joint European Torus (JET) tokamak, which allows simultaneous measurement of the beam light emission with a spectrometer and a fast avalanche photodiode (APD) camera. The spectrometer measurement allows density profile reconstruction with ˜10 ms time resolution, absolute position calculation from the Doppler shift, spectral background subtraction as well as relative intensity calibration of the channels for each discharge. The APD system is capable of measuring light intensities on the microsecond time scale. However ˜100 μs integration is needed to have an acceptable signal to noise ratio due to moderate light levels. Fast modulation of the beam up to 30 kHz is implemented which allows background subtraction on the 100 μs time scale. The measurement covers the 0.9 < ρpol < 1.1 range with 6-10 mm optical resolution at the measurement location which translates to 3-5 mm radial resolution at the midplane due to flux expansion. An automated routine has been developed which performs the background subtraction, the relative calibration, and the comprehensive error calculation, runs a Bayesian density reconstruction code, and loads results to the JET database. The paper demonstrates the capability of the APD system by analyzing fast phenomena like pellet injection and edge localized modes.

Patients with Rheumatoid Arthritis and Chronic Pain Display Enhanced Alpha Power Density at Rest.

PubMed

Meneses, Francisco M; Queirós, Fernanda C; Montoya, Pedro; Miranda, José G V; Dubois-Mendes, Selena M; Sá, Katia N; Luz-Santos, Cleber; Baptista, Abrahão F

2016-01-01

Patients with chronic pain due to neuropathy or musculoskeletal injury frequently exhibit reduced alpha and increased theta power densities. However, little is known about electrical brain activity and chronic pain in patients with rheumatoid arthritis (RA). For this purpose, we evaluated power densities of spontaneous electroencephalogram (EEG) band frequencies (delta, theta, alpha, and beta) in females with persistent pain due to RA. This was a cross-sectional study of 21 participants with RA and 21 healthy controls (mean age = 47.20; SD = 10.40). EEG was recorded at rest over 5 min with participant's eyes closed. Twenty electrodes were placed over five brain regions (frontal, central, parietal, temporal, and occipital). Significant differences were observed in depression and anxiety with higher scores in RA participants than healthy controls (p = 0.002). Participants with RA exhibited increased average absolute alpha power density in all brain regions when compared to controls [F (1.39) = 6.39, p = 0.016], as well as increased average relative alpha power density [F (1.39) = 5.82, p = 0.021] in all regions, except the frontal region, controlling for depression/anxiety. Absolute theta power density also increased in the frontal, central, and parietal regions for participants with RA when compared to controls [F (1, 39) = 4.51, p = 0.040], controlling for depression/anxiety. Differences were not exhibited on beta and delta absolute and relative power densities. The diffuse increased alpha may suggest a possible neurogenic mechanism for chronic pain in individuals with RA.

Cytological changes in association with ethoxyresorufin o-deethylase induction in fish upon dietary exposure to benzo[a]pyrene.

PubMed

Au, Doris W T; Chen, Ping; Pollino, Carmel A

2004-04-01

Juvenile areolated grouper (Epinephelus areolatus) were exposed to two levels of dietary benzo[a]pyrene (BaP; 0.25-12.5 microg/g body wt/d) for four weeks, followed by four weeks of depuration. Significant increase in hepatic ethoxyresorufin O-deethylase (EROD) activities was found after one week, preceding an increase in lipopigments (as measured by quantitative transmission electron microscopy) in week 2 of exposure. The EROD activities in the BaP-treated fish subsided at week 4 of exposure and throughout the depuration period. Lipopigments in the high-dose group appeared to be more persistent than that of the EROD activity during the exposure period and remained significantly higher than that of the controls at week 4. Levels of lipopigments, however, rapidly subsided on withdrawal of BaP exposure. These results appear to suggest that changes in EROD activities would precede cytological changes and that both the observed cytological and biochemical changes are reversible. Results of the present study also lend further support to our earlier findings on Solea ovata, that a significant relationship exists between EROD activity and lipopigment accumulation (as measured by volume density, absolute volume, numerical density, and absolute density; r = 0.483-0.358, p < 0.05), regardless of fish species (S. ovata and aerolated grouper) as well as the routes of exposure to BaP (intraperitoneal injection or dietary exposure). This provides strong supporting evidence that elevated EROD activities in fish liver do not merely indicate exposure to polyaromatic hydrocarbons (PAHs) but are also associated with significant biological effects. Our results showed that hepatic EROD activity and lipopigments could be used to indicate recent exposure of the fish to BaP/PAHs.

Effects of structure of fatty acid collectors on the adsorption of fluorapatite (0 0 1) surface: A first-principles calculations

NASA Astrophysics Data System (ADS)

Xie, Jun; Li, Xianhai; Mao, Song; Li, Longjiang; Ke, Baolin; Zhang, Qin

2018-06-01

Effects of carbon chain length, carbon chain isomerism, Cdbnd C double bonds number on fatty acid adsorption on FAP (0 0 1) surface have been investigated based on DFT. The results revealed that fatty acid collector can form stable adsorption configuration at Ca1 (surf) site. Chemical adsorption was formed between O (mole) of fatty acid collector and the Ca1 (surf) of fluorapatite (0 0 1) surface; hydrogen bond adsorption was formed between the H (mole) of fatty acid and the O (surf) of-[PO4]- of FAP (0 0 1) surface. Fatty acid collectors and FAP (0 0 1) surface are bonding by means of the hybridization of O (mole) 2p and Ca (surf) 4d orbitals, H (mole) 1s and O (surf) 2p orbital. The analysis of adsorption energy, DOS, electron density, Mulliken charge population and Mulliken bond population revealed that with the carbon chain growing within certain limits, the absolute value of the adsorption energy and the overlapping area between the DOS curve of O (mole) and Ca (surf) was greater, while that of H (mole) 1s and O (surf) 2p basically remained unchanged. As Cdbnd C double bonds of fatty acids increased within certain limits, the adsorption energy and the overlapping area between the state density curve of O (mole) and Ca (surf), H (mole) and O (surf) basically remained unchanged. The substituent groups of fatty acid changed, the absolute value of the adsorption energy and the overlapping area between the state density curve had a major change. The influence of fatty acids adsorption on FAP (0 0 1) surface depends mainly on the interaction between O (mole) and Ca (surf).

Electron-impact excitation of the low-lying electronic states of HCN

NASA Technical Reports Server (NTRS)

Chutjian, A.; Tanaka, H.; Srivastava, S. K.; Wicke, B. G.

1977-01-01

The first study of the low-energy electron-impact excitation of low-lying electronic transitions in the HCN molecule is reported. Measurements were made at incident electron energies of 11.6 and 21.6 eV in the energy-loss range of 3-10 eV, and at scattering angles of 20-130 deg. Inelastic scattering spectra were placed on the absolute cross-section scale by determining first the ratio of inelastic-to-elastic scattering cross sections, and then separately measuring the absolute elastic scattering cross section. Several new electronic transitions are observed which are intrinsically overlapped in the molecule itself. Assignments of these electronic transitions are suggested. These assignments are based on present spectroscopic and cross-sections measurements, high-energy electron scattering spectra, optical absorption spectra, and ab initio molecular orbital calculations.

Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.

PubMed

Dai, Peng; Jiang, Nan; Tan, Ren-Xiang

2016-01-01

Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.

Energy dispersive X-ray analysis on an absolute scale in scanning transmission electron microscopy.

PubMed

Chen, Z; D'Alfonso, A J; Weyland, M; Taplin, D J; Allen, L J; Findlay, S D

2015-10-01

We demonstrate absolute scale agreement between the number of X-ray counts in energy dispersive X-ray spectroscopy using an atomic-scale coherent electron probe and first-principles simulations. Scan-averaged spectra were collected across a range of thicknesses with precisely determined and controlled microscope parameters. Ionization cross-sections were calculated using the quantum excitation of phonons model, incorporating dynamical (multiple) electron scattering, which is seen to be important even for very thin specimens. Copyright © 2015 Elsevier B.V. All rights reserved.

Association of infertility and fertility treatment with mammographic density in a large screening-based cohort of women: a cross-sectional study.

PubMed

Lundberg, Frida E; Johansson, Anna L V; Rodriguez-Wallberg, Kenny; Brand, Judith S; Czene, Kamila; Hall, Per; Iliadou, Anastasia N

2016-04-13

Ovarian stimulation drugs, in particular hormonal agents used for controlled ovarian stimulation (COS) required to perform in vitro fertilization, increase estrogen and progesterone levels and have therefore been suspected to influence breast cancer risk. This study aims to investigate whether infertility and hormonal fertility treatment influences mammographic density, a strong hormone-responsive risk factor for breast cancer. Cross-sectional study including 43,313 women recruited to the Karolinska Mammography Project between 2010 and 2013. Among women who reported having had infertility, 1576 had gone through COS, 1429 had had hormonal stimulation without COS and 5958 had not received any hormonal fertility treatment. Percent and absolute mammographic densities were obtained using the volumetric method Volpara™. Associations with mammographic density were assessed using multivariable generalized linear models, estimating mean differences (MD) with 95 % confidence intervals (CI). After multivariable adjustment, women with a history of infertility had 1.53 cm(3) higher absolute dense volume compared to non-infertile women (95 % CI: 0.70 to 2.35). Among infertile women, only those who had gone through COS treatment had a higher absolute dense volume than those who had not received any hormone treatment (adjusted MD 3.22, 95 % CI: 1.10 to 5.33). No clear associations were observed between infertility, fertility treatment and percent volumetric density. Overall, women reporting infertility had more dense tissue in the breast. The higher absolute dense volume in women treated with COS may indicate a treatment effect, although part of the association might also be due to the underlying infertility. Continued monitoring of cancer risk in infertile women, especially those who undergo COS, is warranted.

Comparison of Mammographic Density Assessed as Volumes and Areas among Women Undergoing Diagnostic Image-Guided Breast Biopsy

PubMed Central

Gierach, Gretchen L.; Geller, Berta M.; Shepherd, John A.; Patel, Deesha A.; Vacek, Pamela M.; Weaver, Donald L.; Chicoine, Rachael E.; Pfeiffer, Ruth M.; Fan, Bo; Mahmoudzadeh, Amir Pasha; Wang, Jeff; Johnson, Jason M.; Herschorn, Sally D.; Brinton, Louise A.; Sherman, Mark E.

2014-01-01

Background Mammographic density (MD), the area of non-fatty appearing tissue divided by total breast area, is a strong breast cancer risk factor. Most MD analyses have employed visual categorizations or computer-assisted quantification, which ignore breast thickness. We explored MD volume and area, using a volumetric approach previously validated as predictive of breast cancer risk, in relation to risk factors among women undergoing breast biopsy. Methods Among 413 primarily white women, ages 40–65, undergoing diagnostic breast biopsies between 2007–2010 at an academic facility in Vermont, MD volume (cm3) was quantified in cranio-caudal views of the breast contralateral to the biopsy target using a density phantom, while MD area (cm2) was measured on the same digital mammograms using thresholding software. Risk factor associations with continuous MD measurements were evaluated using linear regression. Results Percent MD volume and area were correlated (r=0.81) and strongly and inversely associated with age, body mass index (BMI), and menopause. Both measures were inversely associated with smoking and positively associated with breast biopsy history. Absolute MD measures were correlated (r=0.46) and inversely related to age and menopause. Whereas absolute dense area was inversely associated with BMI, absolute dense volume was positively associated. Conclusions Volume and area MD measures exhibit some overlap in risk factor associations, but divergence as well, particularly for BMI. Impact Findings suggest that volume and area density measures differ in subsets of women; notably, among obese women, absolute density was higher with volumetric methods, suggesting that breast cancer risk assessments may vary for these techniques. PMID:25139935

Theoretical Analysis of the Electron Spiral Toroid Concept

NASA Technical Reports Server (NTRS)

Cambier, Jean-Luc; Micheletti, David A.; Bushnell, Dennis M. (Technical Monitor)

2000-01-01

This report describes the analysis of the Electron Spiral Toroid (EST) concept being promoted by Electron Power Systems Inc. (EPS). The EST is described as a toroidal plasma structure composed Of ion and electron shells. It is claimed that the EST requires little or no external confinement, despite the extraordinarily large energy densities resulting from the self-generating magnetic fields. The present analysis is based upon documentation made available by EPS, a previous description of the model by the Massachusetts Institute of Technology (MIT), and direct discussions with EPS and MIT. It is found that claims of absolute stability and large energy storage capacities of the EST concept have not been substantiated. Notably, it can be demonstrated that the ion fluid is fundamentally unstable. Although various scenarios for ion confinement were subsequently suggested by EPS and MIT, none were found to be plausible. Although the experimental data does not prove the existence of EST configurations, there is undeniable experimental evidence that some type of plasma structures whose characteristics remain to be determined are observed. However, more realistic theoretical models must first be developed to explain their existence and properties before applications of interest to NASA can he assessed and developed.

Structural impact on the eigenenergy renormalization for carbon and silicon allotropes and boron nitride polymorphs

NASA Astrophysics Data System (ADS)

Tutchton, Roxanne; Marchbanks, Christopher; Wu, Zhigang

2018-05-01

The phonon-induced renormalization of electronic band structures is investigated through first-principles calculations based on the density functional perturbation theory for nine materials with various crystal symmetries. Our results demonstrate that the magnitude of the zero-point renormalization (ZPR) of the electronic band structure is dependent on both crystal structure and material composition. We have performed analysis of the electron-phonon-coupling-induced renormalization for two silicon (Si) allotropes, three carbon (C) allotropes, and four boron nitride (BN) polymorphs. Phonon dispersions of each material were computed, and our analysis indicates that materials with optical phonons at higher maximum frequencies, such as graphite and hexagonal BN, have larger absolute ZPRs, with the exception of graphene, which has a considerably smaller ZPR despite having phonon frequencies in the same range as graphite. Depending on the structure and material, renormalizations can be comparable to the GW many-body corrections to Kohn-Sham eigenenergies and, thus, need to be considered in electronic structure calculations. The temperature dependence of the renormalizations is also considered, and in all materials, the eigenenergy renormalization at the band gap and around the Fermi level increases with increasing temperature.

Fast Heating of Imploded Core with Counterbeam Configuration.

PubMed

Mori, Y; Nishimura, Y; Hanayama, R; Nakayama, S; Ishii, K; Kitagawa, Y; Sekine, T; Sato, N; Kurita, T; Kawashima, T; Kan, H; Komeda, O; Nishi, T; Azuma, H; Hioki, T; Motohiro, T; Sunahara, A; Sentoku, Y; Miura, E

2016-07-29

A tailored-pulse-imploded core with a diameter of 70  μm is flashed by counterirradiating 110 fs, 7 TW laser pulses. Photon emission (>40  eV) from the core exceeds the emission from the imploded core by 6 times, even though the heating pulse energies are only one seventh of the implosion energy. The coupling efficiency from the heating laser to the core using counterirradiation is 14% from the enhancement of photon emission. Neutrons are also produced by counterpropagating fast deuterons accelerated by the photon pressure of the heating pulses. A collisional two-dimensional particle-in-cell simulation reveals that the collisionless two counterpropagating fast-electron currents induce mega-Gauss magnetic filaments in the center of the core due to the Weibel instability. The counterpropagating fast-electron currents are absolutely unstable and independent of the core density and resistivity. Fast electrons with energy below a few MeV are trapped by these filaments in the core region, inducing an additional coupling. This might lead to the observed bright photon emissions.

Improved cross-calibration of Thomson scattering and electron cyclotron emission with ECH on DIII-D

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

Brookman, M. W., E-mail: brookmanmw@fusion.gat.com; Austin, M. E.; McLean, A. G.

2016-11-15

Thomson scattering produces n{sub e} profiles from measurement of scattered laser beam intensity. Rayleigh scattering provides a first calibration of the relation n{sub e} ∝ I{sub TS}, which depends on many factors (e.g., laser alignment and power, optics, and measurement systems). On DIII-D, the n{sub e} calibration is adjusted against an absolute n{sub e} from the density-driven cutoff of the 48 channel 2nd harmonic X-mode electron cyclotron emission system. This method has been used to calibrate Thomson n{sub e} from the edge to near the core (r/a > 0.15). Application of core electron cyclotron heating improves the quality of cutoffmore » and depth of its penetration into the core, and also changes underlying MHD activity, minimizing crashes which confound calibration. Less fueling is needed as “ECH pump-out” generates a plasma ready to take up gas. On removal of gyrotron power, cutoff penetrates into the core as channels fall successively and smoothly into cutoff.« less

Effective and absolute cross sections for low-energy (1-30 eV) electron interactions with condensed biomolecules

NASA Astrophysics Data System (ADS)

Zheng, Yi; Sanche, Léon

2018-06-01

Ionizing radiation is intensively used for therapeutic [e.g., radiotherapy, brachytherapy, and targeted radionuclide therapy (TRT)], as well as for diagnostic medical imaging purposes. In these applications, the radiation dose given to the patient should be known and controlled. In conventional cancer treatments, absorbed dose calculations rely essentially on scattering cross sections (CSs) of the primary high-energy radiation. In more sophisticated treatments, such as combined radio- and chemo-therapy, a description of the details of energy deposits at the micro- and nano-scopic level is preferred to relate dose to radiobiological effectiveness or to evaluate doses at the biomolecular level, when radiopharmaceuticals emitting short-range radiation are delivered to critical molecular components of cancer cells (e.g., TRT). These highly radiotoxic compounds emit large densities of low-energy electrons (LEEs). More generally, LEE (0-30 eV) are emitted in large numbers by any type of high-energy radiation; i.e., about 30 000 per MeV of deposited primary energy. Thus, to optimize the effectiveness of several types of radiation treatments, the energy deposited by LEEs must be known at the level of the cell, nucleus, chromosome, or DNA. Such local doses can be evaluated by Monte Carlo (MC) calculations, which account event-by-event, for the slowing down of all generations of particles. In particular, these codes require as input parameters absolute LEE CSs for elastic scattering, energy losses, and direct damage to vital cellular molecules, particularly DNA, the main target of radiation therapy. In the last decade, such CSs have emerged in the literature. Furthermore, a method was developed to transform relative yields of damages into absolute CSs by measuring specific parameters in the experiments. In this review article, we first present a general description of dose calculations in biological media via MC simulation and give an overview of the CSs available from theoretical calculations and gas-phase experiments. The properties of LEE scattering in the gas-phase are then compared to those in the condensed phase. The remaining portion of the article is devoted to condensed-phase CSs. We provide absolute LEE scattering CSs for electronic, vibrational, and phonon excitation of biomolecules as well as for dissociative electron attachment, electron intra- and inter-molecular stabilization, and bond dissociation, including strand breaks and degradation product formation. The biomolecules are O2, CO2, H2O, DNA bases, sugar and phosphate unit analogs, oligonucleotides, plasmid DNA, and the amino acid tryptophan. CSs for strand breaks in radiosensitizing and chemotherapeutic molecules bond or not to a short DNA strand are also listed. The principle of each experimental technique and mathematical methods utilized to generate all condensed-phase CSs are briefly explained. The mechanisms responsible for the magnitudes of the CSs are discussed.

Development and Applications of Orthogonality Constrained Density Functional Theory for the Accurate Simulation of X-Ray Absorption Spectroscopy

NASA Astrophysics Data System (ADS)

Derricotte, Wallace D.

The aim of this dissertation is to address the theoretical challenges of calculating core-excited states within the framework of orthogonality constrained density functional theory (OCDFT). OCDFT is a well-established variational, time independent formulation of DFT for the computation of electronic excited states. In this work, the theory is first extended to compute core-excited states and generalized to calculate multiple excited state solutions. An initial benchmark is performed on a set of 40 unique core-excitations, highlighting that OCDFT excitation energies have a mean absolute error of 1.0 eV. Next, a novel implementation of the spin-free exact-two-component (X2C) one-electron treatment of scalar relativistic effects is presented and combined with OCDFT in an effort to calculate core excited states of transition metal complexes. The X2C-OCDFT spectra of three organotitanium complexes (TiCl4, TiCpCl3, and TiCp2Cl2) are shown to be in good agreement with experimental results and show a maximum absolute error of 5-6 eV. Next the issue of assigning core excited states is addressed by introducing an automated approach to analyzing the excited state MO by quantifying its local contributions using a unique orbital basis known as localized intrinsic valence virtual orbitals (LIVVOs). The utility of this approach is highlighted by studying sulfur core-excitations in ethanethiol and benzenethiol, as well as the hydrogen bonding in the water dimer. Finally, an approach to selectively target specic core-excited states in OCDFT based on atomic orbital subspace projection is presented in an effort to target core excited states of chemisorbed organic molecules. The core excitation spectrum of pyrazine chemisorbed on Si(100) is calculated using OCDFT and further characterized using the LIVVO approach.

Experimental benchmark of the NINJA code for application to the Linac4 H- ion source plasma

NASA Astrophysics Data System (ADS)

Briefi, S.; Mattei, S.; Rauner, D.; Lettry, J.; Tran, M. Q.; Fantz, U.

2017-10-01

For a dedicated performance optimization of negative hydrogen ion sources applied at particle accelerators, a detailed assessment of the plasma processes is required. Due to the compact design of these sources, diagnostic access is typically limited to optical emission spectroscopy yielding only line-of-sight integrated results. In order to allow for a spatially resolved investigation, the electromagnetic particle-in-cell Monte Carlo collision code NINJA has been developed for the Linac4 ion source at CERN. This code considers the RF field generated by the ICP coil as well as the external static magnetic fields and calculates self-consistently the resulting discharge properties. NINJA is benchmarked at the diagnostically well accessible lab experiment CHARLIE (Concept studies for Helicon Assisted RF Low pressure Ion sourcEs) at varying RF power and gas pressure. A good general agreement is observed between experiment and simulation although the simulated electron density trends for varying pressure and power as well as the absolute electron temperature values deviate slightly from the measured ones. This can be explained by the assumption of strong inductive coupling in NINJA, whereas the CHARLIE discharges show the characteristics of loosely coupled plasmas. For the Linac4 plasma, this assumption is valid. Accordingly, both the absolute values of the accessible plasma parameters and their trends for varying RF power agree well in measurement and simulation. At varying RF power, the H- current extracted from the Linac4 source peaks at 40 kW. For volume operation, this is perfectly reflected by assessing the processes in front of the extraction aperture based on the simulation results where the highest H- density is obtained for the same power level. In surface operation, the production of negative hydrogen ions at the converter surface can only be considered by specialized beam formation codes, which require plasma parameters as input. It has been demonstrated that this input can be provided reliably by the NINJA code.

Redefinition of the crater-density and absolute-age boundaries for the chronostratigraphic system of Mars

USGS Publications Warehouse

Werner, S.C.; Tanaka, K.L.

2011-01-01

For the boundaries of each chronostratigraphic epoch on Mars, we present systematically derived crater-size frequencies based on crater counts of geologic referent surfaces and three proposed " standard" crater size-frequency production distributions as defined by (a) a simple -2 power law, (b) Neukum and Ivanov, (c) Hartmann. In turn, these crater count values are converted to model-absolute ages based on the inferred cratering rate histories. We present a new boundary definition for the Late Hesperian-Early Amazonian transition. Our fitting of crater size-frequency distributions to the chronostratigraphic record of Mars permits the assignment of cumulative counts of craters down to 100. m, 1. km, 2. km, 5. km, and 16. km diameters to martian epochs. Due to differences in the " standard" crater size-frequency production distributions, a generalized crater-density-based definition to the chronostratigraphic system cannot be provided. For the diameter range used for the boundary definitions, the resulting model absolute age fits vary within 1.5% for a given set of production function and chronology model ages. Crater distributions translated to absolute ages utilizing different curve descriptions can result in absolute age differences exceeding 10%. ?? 2011 Elsevier Inc.

Hirshfeld atom refinement.

PubMed

Capelli, Silvia C; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

2014-09-01

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly-l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree-Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints - even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å(2) as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements - an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.

Hirshfeld atom refinement

PubMed Central

Capelli, Silvia C.; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

2014-01-01

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly–l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree–Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints – even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu’s), all other structural parameters agree within less than 2 csu’s. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å2 as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements – an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å. PMID:25295177

Relativistic Electron Beams, Forward Thomson Scattering, and ``Raman'' Scattering

NASA Astrophysics Data System (ADS)

Simon, A.

1999-11-01

Experiments at LLE (see abstract by D. Hicks at this meeting) show that surprisingly high potentials (+0.5 to 2.0 MV) develop in plasmas irradiated by high-energy lasers. The highly conducting plasma will be a near equipotential and should attract return-current electrons in a radial beam-like distribution, especially in the outer low-density regions. This will initiate the BOT instability, creating large plasma waves with phase velocities close to c. Coherent Thomson scattering of the interaction beam from these waves must occur primarily in the forward direction. This will appear to be ``backward SRS'' upon reflection from a critical surface. We will show that the resulting spectrum is fairly broad and at short wavelengths. Collisional absorption of the scattered EM wave limits the reflectivity to low values (depending on the density scale length). Thus, a distinct difference exists between the spectrum for thick targets (nc surface present) and thin targets (gasbags, etc., from which primarily a narrow absolute-SRS backward emission occurs, at the peak density). The thick-target, reflected-wave angular distribution will be concentrated in the backward direction. The corresponding plasma-wave k-vector will be a fraction of k_0. The variation of the spectrum with potential and angle will be discussed. Comparison will be made with recent results at LLE and LLNL. This work was supported by the U.S. Department of Energy Office of Inertial Confinement Fusion under Cooperative Agreement No. DE-FC03-92SF19460, UR, and NYSERDA.

Instability Analysis of a Low-Density Gas Jet Injected into a High-Density Gas

NASA Technical Reports Server (NTRS)

Lawson, Anthony Layiwola

2001-01-01

The objective of this study was to determine the effects of buoyancy on the absolute instability of low-density gas jets injected into high-density gas mediums. Most of the existing analyses of low-density gas jets injected into a high-density ambient have been carried out neglecting effects of gravity. In order to investigate the influence of gravity on the near-injector development of the flow, a linear temporal stability analysis and a spatio-temporal stability analysis of a low-density round jet injected into a high-density ambient gas were performed. The flow was assumed to be isothermal and locally parallel; viscous and diffusive effects were ignored. The variables were represented as the sum of the mean value and a normal-mode small disturbance. An ordinary differential equation governing the amplitude of the pressure disturbance was derived. The velocity and density profiles in the shear layer, and the Froude number (signifying the effects of gravity) were the three important parameters in this equation. Together with the boundary conditions, an eigenvalue problem was formulated. Assuming that the velocity and density profiles in the shear layer to be represented by hyperbolic tangent functions, the eigenvalue problem was solved for various values of Froude number. The temporal growth rates and the phase velocity of the disturbances were obtained. It was found that the presence of variable density within the shear layer resulted in an increase in the temporal amplification rate of the disturbances and an increase in the range of unstable frequencies, accompanied by a reduction in the phase velocities of the disturbances. Also, the temporal growth rates of the disturbances were increased as the Froude number was reduced (i.e. gravitational effects increased), indicating the destabilizing role played by gravity. The spatio-temporal stability analysis was performed to determine the nature of the absolute instability of the jet. The roles of the density ratio, Froude number, Schmidt number, and the lateral shift between the density and velocity profiles on the jet s absolute instability were determined. Comparisons of the results with previous experimental studies show good agreement when the effects of these variables are combined together. Thus, the combination of these variables determines how absolutely unstable the jet will be. Experiments were carried out to observe the qualitative differences between a round low-density gas jet injected into a high-density gas (helium jet injected into air) and a round constant density jet (air jet injected into air). Flow visualizations and velocity measurements in the near-injector region of the helium jet show more mixing and spreading of the helium jet than the air jet. The vortex structures develop and contribute to the jet spreading causing the helium jet to oscillate.

Dissociative Recombination of FeO(+) with Electrons: Implications for Plasma Layers in the Ionosphere.

PubMed

Bones, D L; Plane, J M C; Feng, W

2016-03-10

The dissociative recombination (DR) of FeO(+) ions with electrons has been studied in a flowing afterglow reactor. FeO(+) was generated by the pulsed laser ablation of a solid Fe target, and then entrained in an Ar(+) ion/electron plasma where the absolute electron density was measured using a Langmuir probe. A kinetic model describing gas-phase chemistry and diffusion to the reactor walls was fitted to the experimental data, yielding a DR rate coefficient at 298 K of k(FeO(+) + e(-)) = (5.5 ± 1.0) × 10(-7) cm(3) molecule(-1) s(-1), where the quoted uncertainty is at the 2σ level. Fe(+) ions in the lower thermosphere are oxidized by O3 to FeO(+), and this DR reaction is shown to provide a more important route for neutralizing Fe(+) below 110 km than the radiative/dielectronic recombination of Fe(+) with electrons. The experimental system was first validated by measuring two other DR reaction rate coefficients: k(O2(+) + e(-)) = (2.0 ± 0.4) × 10(-7) and k(N2O(+) + e(-)) = (3.3 ± 0.8) × 10(-7) cm(3) molecule(-1) s(-1), which are in good agreement with the recent literature.

Extreme Nonlinear Optics of High Intensity Laser Pulse Filamentation in Gases

DTIC Science & Technology

2016-05-12

of energy from femtosecond filaments. Published * absolute measurements of electronic, vibrational, and rotational nonlinear response in H2 and D2 ...coefficients in the fastest rotating molecules H2 and D2 , which can serve as a benchmark for theory of high field molecule interactions. One of the...17. Absolute measurement of the ultrafast nonlinear electronic and rovibrational response in H2 and D2 J. K. Wahlstrand, S. Zahedpour, Y.-H

Electronic Absolute Cartesian Autocollimator

NASA Technical Reports Server (NTRS)

Leviton, Douglas B.

2006-01-01

An electronic absolute Cartesian autocollimator performs the same basic optical function as does a conventional all-optical or a conventional electronic autocollimator but differs in the nature of its optical target and the manner in which the position of the image of the target is measured. The term absolute in the name of this apparatus reflects the nature of the position measurement, which, unlike in a conventional electronic autocollimator, is based absolutely on the position of the image rather than on an assumed proportionality between the position and the levels of processed analog electronic signals. The term Cartesian in the name of this apparatus reflects the nature of its optical target. Figure 1 depicts the electronic functional blocks of an electronic absolute Cartesian autocollimator along with its basic optical layout, which is the same as that of a conventional autocollimator. Referring first to the optical layout and functions only, this or any autocollimator is used to measure the compound angular deviation of a flat datum mirror with respect to the optical axis of the autocollimator itself. The optical components include an illuminated target, a beam splitter, an objective or collimating lens, and a viewer or detector (described in more detail below) at a viewing plane. The target and the viewing planes are focal planes of the lens. Target light reflected by the datum mirror is imaged on the viewing plane at unit magnification by the collimating lens. If the normal to the datum mirror is parallel to the optical axis of the autocollimator, then the target image is centered on the viewing plane. Any angular deviation of the normal from the optical axis manifests itself as a lateral displacement of the target image from the center. The magnitude of the displacement is proportional to the focal length and to the magnitude (assumed to be small) of the angular deviation. The direction of the displacement is perpendicular to the axis about which the mirror is slightly tilted. Hence, one can determine the amount and direction of tilt from the coordinates of the target image on the viewing plane.

Spectroscopic characterization of H 2 and D 2 helicon plasmas generated by a resonant antenna for neutral beam applications in fusion

NASA Astrophysics Data System (ADS)

Marini, C.; Agnello, R.; Duval, B. P.; Furno, I.; Howling, A. A.; Jacquier, R.; Karpushov, A. N.; Plyushchev, G.; Verhaegh, K.; Guittienne, Ph.; Fantz, U.; Wünderlich, D.; Béchu, S.; Simonin, A.

2017-03-01

A new generation of neutral beam systems will be required in future fusion reactors, such as DEMO, able to deliver high power (up to 50 MW) with high (800 keV or higher) neutral energy. Only negative ion beams may be able to attain this performance, which has encouraged a strong research focus on negative ion production from both surface and volumetric plasma sources. A novel helicon plasma source, based on the resonant birdcage network antenna configuration, is currently under study at the Swiss Plasma Centre before installation on the Cybele negative ion source at the Institute for Magnetic Fusion Research, CEA, Cadarache, France. This source is driven by up to 10 kW at 13.56 MHz, and is being tested on a linear resonant antenna ion device. Passive spectroscopic measurements of the first three Balmer lines α, β and γ and of the Fulcher-α bands were performed with an f/2 spectrometer, for both hydrogen and deuterium. Multiple viewing lines and an absolute intensity calibration were used to determine the plasma radiance profile, with a spatial resolution  <3 mm. A minimum Fisher regularization algorithm was applied to obtain the absolute emissivity profile for each emission line for cylindrical symmetry, which was experimentally confirmed. An uncertainty estimate of the inverted profiles was performed using a Monte Carlo approach. Finally, a radiofrequency-compensated Langmuir probe was inserted to measured the electron temperature and density profiles. The absolute line emissivities are interpreted using the collisional-radiative code YACORA which estimates the degree of dissociation and the distribution of the atomic and molecular species, including the negative ion density. This paper reports the results of a power scan up to 5 kW in conditions satisfying Cybele requirements for the plasma source, namely a low neutral pressure, p≤slant 0.3 Pa and magnetic field B≤slant 150 G.

Production of unusual dispiro metabolites in Pestalotiopsis virgatula endophyte cultures: HPLC-SPE-NMR, electronic circular dichroism, and time-dependent density-functional computation study.

PubMed

Kesting, Julie R; Olsen, Lars; Staerk, Dan; Tejesvi, Mysore V; Kini, Kukkundoor R; Prakash, Harishchandra S; Jaroszewski, Jerzy W

2011-10-28

The endophytic fungus Pestalotiopsis virgatula, derived from the plant Terminalia chebula and previously found to produce a large excess of a single metabolite when grown in the minimal M1D medium, was induced to produce a variety of unusual metabolites by growing in potato dextrose broth medium. Analysis of the fermentation medium extract was performed using an HPLC-PDA-MS-SPE-NMR hyphenated system, which led to the identification of a total of eight metabolites (1-8), six of which are new. Most of the metabolites are structurally related and are derivatives of benzo[c]oxepin, rare among natural products. This includes dispiro derivatives 7 and 8 (pestalospiranes A and B), having a novel 1,9,11,18-tetraoxadispiro[6.2.6.2]octadecane skeleton. Relative and absolute configurations of the latter were determined by a combination of NOESY spectroscopy and electronic circular dichroism spectroscopy supported by time-dependent density-functional theory calculations (B3LYP/TZVP level). This work demonstrates that a largely complete structure elucidation of numerous metabolites present in a raw fermentation medium extract can be performed by the HPLC-SPE-NMR technique using only a small amount of the extract, even with unstable metabolites that are difficult to isolate by traditional methods.

Effect of InSb/In0.9Al0.1Sb superlattice buffer layer on the structural and electronic properties of InSb films

NASA Astrophysics Data System (ADS)

Zhao, Xiaomeng; Zhang, Yang; Guan, Min; Cui, Lijie; Wang, Baoqiang; Zhu, Zhanping; Zeng, Yiping

2017-07-01

The effect of InSb/In0.9Al0.1Sb buffer layers on InSb thin films grown on GaAs (0 0 1) substrate by molecular beam epitaxy (MBE) is investigated. The crystal quality and the surface morphology of InSb are characterized by XRD and AFM. The carrier transport property is researched through variable temperature hall test. The sharp interface between InSb/In0.9Al0.1Sb is demonstrated important for the high quality InSb thin film. We try different superlattice buffer layers by changing ratios, 2-0.5, thickness, 300-450 nm, and periods, 20-50. According to the function of the dislocation density to the absolute temperature below 150 K with different periods of SL buffers, we can find that the number of periods of superlattice is a major factor to decrease the density of threading dislocations. With the 50 periods SL buffer layer, the electron mobility of InSb at the room temperature and liquid nitrogen cooling temperature is ∼63,000 and ∼4600 cm2/V s, respectively. We deduce that the interface in the SL structure works as a filter layer to prevent the dislocation propagating to the upper InSb thin films.

The effects of secondary emission on the sheath structure in an electrostatic dusty plasma containing energetic electrons and charged nanoparticles

NASA Astrophysics Data System (ADS)

Jalilpour, P.; Foroutan, G.

2018-03-01

Multi-fluid numerical simulations are utilized to explore the effects of secondary emission by nanosize dust particles on the structure of a dusty plasma sheath in the presence of a beam of fast, mono-energetic electrons. It was found that the sheath dynamics depends strongly on the magnitude of the secondary emission yield δm. For δm smaller than unity, the secondary emission is weak, and the sheath width always increases with increasing beam flux, such that it experiences a sharp transition from the regime of thin sheath to the regime of thick sheath, at a given beam flux. For δm larger than unity, the secondary emission dominates the dust dynamics, and the sheath width always decreases with increasing beam flux. The sheath thickness decreases very quickly with the secondary emission yield, but increases with Em, the characteristic energy corresponding to the maximum secondary emission. As δm is increased, the absolute dust charge and hence the accelerating ion drag force are reduced. Then, the dust is decelerated and as a result the dust number density is enhanced. Increasing the dust radius and/or the dust number density leads to an enhanced secondary emission effect and thus to a narrower sheath width.

Measurements of Electron Density Profiles of Plasmas Produced by Nike KrF Laser for Laser Plasma Instability (LPI) Research

NASA Astrophysics Data System (ADS)

Oh, Jaechul; Weaver, J. L.; Obenschain, S. P.; Schmitt, A. J.; Kehne, D. M.; Karasik, M.; Chan, L.-Y.; Serlin, V.; Phillips, L.

2013-10-01

Knowing spatial profiles of electron density (ne) in the underdense coronal region (n

Ionization potential depression in an atomic-solid-plasma picture

NASA Astrophysics Data System (ADS)

Rosmej, F. B.

2018-05-01

Exotic solid density matter such as heated hollow crystals allow extended material studies while their physical properties and models such as the famous ionization potential depression are presently under renewed controversial discussion. Here we develop an atomic-solid-plasma (ASP) model that permits ionization potential depression studies also for single and multiple core hole states. Numerical calculations show very good agreement with recently available data not only in absolute values but also for Z-scaled properties while currently employed methods fail. For much above solid density compression, the ASP model predicts increased K-edge energies that are related to a Fermi surface rising. This is in good agreement with recent quantum molecular dynamics simulations. For hot dense matter a quantum number dependent optical electron finite temperature ion sphere model is developed that fits well with line shift and line disappearance data from dense laser produced plasma experiments. Finally, the physical transparency of the ASP picture allows a critical discussion of current methods.

Density Functional Theory Study of Spirodienone Stereoisomers in Lignin

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

Elder, Thomas; Berstis, Laura; Beckham, Gregg T.

The spirodienone structure in lignin is a relatively recent discovery, and it has been found to occur in lignin of various plant species at concentrations of ~3%, which is sufficiently high to be important for better understanding of its properties and reactivity. The cyclic structure, with a ..beta..-1 bond, has been proposed to be a precursor for acyclic ..beta..-1 linkages in lignin. Previous analytical work has revealed the presence, but not the absolute configuration, of two stereoisomeric forms of spirodienone. The objective of the current work was to determine if there are thermodynamic differences that could help identify the experimentallymore » observed stereoisomers. Results from density functional theory calculations reveal the presence of clusters of stereoisomers with varying stability that may be of use in narrowing the list of possible structures. Furthermore, the bond dissociation enthalpy of the cyclic ring exhibited a particularly high value for the C-O cleavage reaction relative to more conventional ether bonds in lignin, perhaps due to limited electron delocalization possibilities.« less

Density Functional Theory Study of Spirodienone Stereoisomers in Lignin

DOE PAGES

Elder, Thomas; Berstis, Laura; Beckham, Gregg T.; ...

2017-06-28

The spirodienone structure in lignin is a relatively recent discovery, and it has been found to occur in lignin of various plant species at concentrations of ~3%, which is sufficiently high to be important for better understanding of its properties and reactivity. The cyclic structure, with a ..beta..-1 bond, has been proposed to be a precursor for acyclic ..beta..-1 linkages in lignin. Previous analytical work has revealed the presence, but not the absolute configuration, of two stereoisomeric forms of spirodienone. The objective of the current work was to determine if there are thermodynamic differences that could help identify the experimentallymore » observed stereoisomers. Results from density functional theory calculations reveal the presence of clusters of stereoisomers with varying stability that may be of use in narrowing the list of possible structures. Furthermore, the bond dissociation enthalpy of the cyclic ring exhibited a particularly high value for the C-O cleavage reaction relative to more conventional ether bonds in lignin, perhaps due to limited electron delocalization possibilities.« less

A model relating radiated power and impurity concentrations during Ne, N and Ar injection in Tore Supra

NASA Astrophysics Data System (ADS)

Hogan, J.; Demichelis, C.; Monier-Garbet, P.; Guirlet, R.; Hess, W.; Schunke, B.

2000-10-01

A model combining the MIST (core symmetric) and BBQ (SOL asymmetric) codes is used to study the relation between impurity density and radiated power for representative cases from Tore Supra experiments on strong radiation regimes using the ergodic divertor. Transport predictions of external radiation are compared with observation to estimate the absolute impurity density. BBQ provides the incoming distribution of recycling impurity charge states for the radial transport calculation. The shots studied use the ergodic divertor and high ICRH power. Power is first applied and then the extrinsic impurity (Ne, N or Ar) is injected. Separate time dependent intrinsic (C and O) impurity transport calculations match radiation levels before and during the high power and impurity injection phases. Empirical diffusivities are sought to reproduce the UV (CV R, I lines), CVI Lya, OVIII Lya, Zeff, and horizontal bolometer data. The model has been used to calculate the relative radiative efficiency (radiated power / extrinsically contributed electron) for the sample database.

Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

PubMed

Derricotte, Wallace D; Evangelista, Francesco A

2015-06-14

Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark computations on a set of 13 small molecules and 40 excited states show that unshifted OCDFT/B3LYP excitation energies have a mean absolute error of 1.0 eV. Contrary to time-dependent DFT, OCDFT excitation energies for first- and second-row elements are computed with near-uniform accuracy. OCDFT core excitation energies are insensitive to the choice of the functional and the amount of Hartree-Fock exchange. We show that OCDFT is a powerful tool for the assignment of X-ray absorption spectra of large molecules by simulating the gas-phase near-edge spectrum of adenine and thymine.

Absolute cross-section measurements of inner-shell ionization

NASA Astrophysics Data System (ADS)

Schneider, Hans; Tobehn, Ingo; Ebel, Frank; Hippler, Rainer

1994-12-01

Cross section ratios for K- and L-shell ionization of thin silver and gold targets by positron and electron impact have been determined at projectile energies of 30 70 keV. The experimental results are confirmed by calculations in plane wave Born approximation (PWBA) which include an electron exchange term and account for the deceleration or acceleration of the incident projectile in the nuclear field of the target atom. We report first absolute cross sections for K- and L-shell ionization of silver and gold targets by lepton impact in the threshold region. We have measured the corresponding cross sections for electron (e-) impact with an electron gun and the same experimental set-up.

Development of a methodology for deriving Plasmaspheric Total Electron Content from In-Situ electron density measurements in highly eccentric equatorial orbits

NASA Astrophysics Data System (ADS)

Sadhique, Aliyuthuman; Buckley, Andrew; Gough, Paul; Sussex Space Science Centre Team

2017-10-01

The contribution of the Upper Plasmasphere (defined as the altitudes above semi-synchronous orbit height to the Plasmapause height) to the TEC has been and continues to be un-quantified. The PEACE instrument in the Chinese - ESA Double Star TC1 satellite, the mission's orbit's high eccentricity, low perigee, high apogee and the resulting smaller incident angle while in the above altitude range provide the ideal geometric opportunity to build a methodology and to utilize its empirical in-situ electron density measurements to determine the Upper Plasmaspheric TEC component. Furthermore, the variation of the Inclination Angle of TC1 makes it a suitable equatorial mission confined to the Near-Equatorial region, ie 200 - 250 on either sides of the magnetic equator. As the most pronounced absolute TEC values and variations are within this region, it offers an excellent opportunity to build a Upper Plasmaspheric TEC database. This research generates such, first-ever database along its orbital path, using a methodology of approximation equating arcs of the orbits to straight-line TEC Bars, utilizing complex mathematics, also enabling the determination of the whole Plasmaspheric TEC from any eccentric orbital probe. Presented the paper in 15th International Workshop on Technical and Scientific Aspects of MST radar (MST15/iMST2)'' and ``18th EISCAT Symposium (EISCAT18)'' in Tokyo, Japan and The Royal Astronomical Society National Astronomy Meeting 2017.

A case-control study to assess the impact of mammographic density on breast cancer risk in women aged 40-49 at intermediate familial risk.

PubMed

Assi, Valentina; Massat, Nathalie J; Thomas, Susan; MacKay, James; Warwick, Jane; Kataoka, Masako; Warsi, Iqbal; Brentnall, Adam; Warren, Ruth; Duffy, Stephen W

2015-05-15

Mammographic density is a strong risk factor for breast cancer, but its potential application in risk management is not clear, partly due to uncertainties about its interaction with other breast cancer risk factors. We aimed to quantify the impact of mammographic density on breast cancer risk in women aged 40-49 at intermediate familial risk of breast cancer (average lifetime risk of 23%), in particular in premenopausal women, and to investigate its relationship with other breast cancer risk factors in this population. We present the results from a case-control study nested with the FH01 cohort study of 6,710 women mostly aged 40-49 at intermediate familial risk of breast cancer. One hundred and three cases of breast cancer were age-matched to one or two controls. Density was measured by semiautomated interactive thresholding. Absolute density, but not percent density, was a significant risk factor for breast cancer in this population after adjusting for area of nondense tissue (OR per 10 cm(2) = 1.07, 95% CI 1.00-1.15, p = 0.04). The effect was stronger in premenopausal women, who made up the majority of the study population. Absolute density remained a significant predictor of breast cancer risk after adjusting for age at menarche, age at first live birth, parity, past or present hormone replacement therapy, and the Tyrer-Cuzick 10-year relative risk estimate of breast cancer. Absolute density can improve breast cancer risk stratification and delineation of high-risk groups alongside the Tyrer-Cuzick 10-year relative risk estimate. © 2014 UICC.

Effects of Mean Flow Profiles on the Instability of a Low-Density Gas Jet Injected into a High-Density Gas

NASA Technical Reports Server (NTRS)

Vedantam, NandaKishore; Parthasarathy, Ramkumar N.

2004-01-01

The effects of the mean velocity profiles on the instability characteristics in the near-injector region of axisymmetric low density gas jets injected vertically upwards into a high-density gas medium were investigated using linear inviscid stability analysis. The flow was assumed to be isothermal and locally parallel. Three velocity profiles, signifying different changes in the mean velocity in the shear layer, were used in the analysis. The effects of the inhomogeneous shear layer and the Froude number (signifying the effects of gravity) on the instability for each set of mean profiles were delineated. At a large Froude number (negligible gravity), a critical density ratio was found for the three profiles at which the jet became absolutely unstable. The critical density ratio for each velocity profile was increased as the Froude number was reduced. A critical Froude number was found for the three sets of profiles, below which the jet was absolutely unstable for all the density ratios less than unity, which demarcated the jet flow into the momentum-driven regime and the buoyancy-driven regime.

Directly relating gas-phase cluster measurements to solution-phase hydrolysis, the absolute standard hydrogen electrode potential, and the absolute proton solvation energy.

PubMed

Donald, William A; Leib, Ryan D; O'Brien, Jeremy T; Williams, Evan R

2009-06-08

Solution-phase, half-cell potentials are measured relative to other half-cell potentials, resulting in a thermochemical ladder that is anchored to the standard hydrogen electrode (SHE), which is assigned an arbitrary value of 0 V. A new method for measuring the absolute SHE potential is demonstrated in which gaseous nanodrops containing divalent alkaline-earth or transition-metal ions are reduced by thermally generated electrons. Energies for the reactions 1) M(H(2)O)(24)(2+)(g) + e(-)(g)-->M(H(2)O)(24)(+)(g) and 2) M(H(2)O)(24)(2+)(g) + e(-)(g)-->MOH(H(2)O)(23)(+)(g) + H(g) and the hydrogen atom affinities of MOH(H(2)O)(23)(+)(g) are obtained from the number of water molecules lost through each pathway. From these measurements on clusters containing nine different metal ions and known thermochemical values that include solution hydrolysis energies, an average absolute SHE potential of +4.29 V vs. e(-)(g) (standard deviation of 0.02 V) and a real proton solvation free energy of -265 kcal mol(-1) are obtained. With this method, the absolute SHE potential can be obtained from a one-electron reduction of nanodrops containing divalent ions that are not observed to undergo one-electron reduction in aqueous solution.

Directly Relating Gas-Phase Cluster Measurements to Solution-Phase Hydrolysis, the Absolute Standard Hydrogen Electrode Potential, and the Absolute Proton Solvation Energy

PubMed Central

Donald, William A.; Leib, Ryan D.; O’Brien, Jeremy T.; Williams, Evan R.

2009-01-01

Solution-phase, half-cell potentials are measured relative to other half-cell potentials, resulting in a thermochemical ladder that is anchored to the standard hydrogen electrode (SHE), which is assigned an arbitrary value of 0 V. A new method for measuring the absolute SHE potential is demonstrated in which gaseous nanodrops containing divalent alkaline-earth or transition-metal ions are reduced by thermally generated electrons. Energies for the reactions 1) M-(H2O)242+(g)+e−(g)→M(H2O)24+(g) and 2) M(H2O)242+(g)+e−(g)→MOH(H2O)23+(g)+H(g) and the hydrogen atom affinities of MOH(H2O)23+(g) are obtained from the number of water molecules lost through each pathway. From these measurements on clusters containing nine different metal ions and known thermochemical values that include solution hydrolysis energies, an average absolute SHE potential of +4.29 V vs. e−(g) (standard deviation of 0.02 V) and a real proton solvation free energy of −265 kcal mol−1 are obtained. With this method, the absolute SHE potential can be obtained from a one-electron reduction of nanodrops containing divalent ions that are not observed to undergo one-electron reduction in aqueous solution. PMID:19440999

Design of a cavity ring-down spectroscopy diagnostic for negative ion rf source SPIDER

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

Pasqualotto, R.; Alfier, A.; Lotto, L.

2010-10-15

The rf source test facility SPIDER will test and optimize the source of the 1 MV neutral beam injection systems for ITER. Cavity ring-down spectroscopy (CRDS) will measure the absolute line-of-sight integrated density of negative (H{sup -} and D{sup -}) ions, produced in the extraction region of the source. CRDS takes advantage of the photodetachment process: negative ions are converted to neutral hydrogen atoms by electron stripping through absorption of a photon from a laser. The design of this diagnostic is presented with the corresponding simulation of the expected performance. A prototype operated without plasma has provided CRDS reference signals,more » design validation, and results concerning the signal-to-noise ratio.« less

Quantum effects of nuclear motion in three-particle diatomic ions

NASA Astrophysics Data System (ADS)

Baskerville, Adam L.; King, Andrew W.; Cox, Hazel

2016-10-01

A high-accuracy, nonrelativistic wave function is used to study nuclear motion in the ground state of three-particle {a1+a2+a3-} electronic and muonic molecular systems without assuming the Born-Oppenheimer approximation. Intracule densities and center-of-mass particle densities show that as the mass ratio mai/ma3 , i =1 ,2 , becomes smaller, the localization of the like-charged particles (nuclei) a1 and a2 decreases. A coordinate system is presented to calculate center-of-mass particle densities for systems where a1≠a2 . It is shown that the nuclear motion is strongly correlated and depends on the relative masses of the nuclei a1 and a2 rather than just their absolute mass. The heavier particle is always more localized and the lighter the partner mass, the greater the localization. It is shown, for systems with ma1

Diffusion lengths in irradiated N/P InP-on-Si solar cells

NASA Technical Reports Server (NTRS)

Wojtczuk, Steven; Colerico, Claudia; Summers, Geoffrey P.; Walters, Robert J.; Burke, Edward A.

1996-01-01

Indium phosphide (InP) solar cells were made on silicon (Si) wafers (InP/Si) by to take advantage of both the radiation-hardness properties of the InP solar cell and the light weight and low cost of Si wafers. The InP/Si cell application is for long duration and/or high radiation orbit space missions. Spire has made N/P InP/Si cells of sizes up to 2 cm by 4 cm with beginning-of-life (BOL) AM0 efficiencies over 13% (one-sun, 28C). These InP/Si cells have higher absolute efficiency and power density after a high radiation dose than gallium arsenide (GaAs) or silicon (Si) solar cells after a fluence of about 2e15 1 MeV electrons/sq. cm. In this work, we investigate the minority carrier (electron) base diffusion lengths in the N/P InP/Si cells. A quantum efficiency model was constructed for a 12% BOL AM0 N/P InP/Si cell which agreed well with the absolutely measured quantum efficiency and the sun-simulator measured AM0 photocurrent (30.1 mA/sq. cm). This model was then used to generate a table of AM0 photocurrents for a range of base diffusion lengths. AM0 photocurrents were then measured for irradiations up to 7.7e16 1 MeV electrons/sq. cm (the 12% BOL cell was 8% after the final irradiation). By comparing the measured photocurrents with the predicted photocurrents, base diffusion lengths were assigned at each fluence level. A damage coefficient K of 4e-8 and a starting (unirradiated) base electron diffusion length of 0.8 microns fits the data well. The quantum efficiency was measured again at the end of the experiment to verify that the photocurrent predicted by the model (25.5 mA/sq. cm) agreed with the simulator-measured photocurrent after irradiation (25.7 mA/sq. cm).

Absolute differential cross sections for electron impact excitation of the 10.8-11.5 eV energy-loss states of CO2

NASA Astrophysics Data System (ADS)

Green, M. A.; Teubner, P. J. O.; Campbell, L.; Brunger, M. J.; Hoshino, M.; Ishikawa, T.; Kitajima, M.; Tanaka, H.; Itikawa, Y.; Kimura, M.; Buenker, R. J.

2002-02-01

Absolute differential cross sections (DCSs) for electron impact excitation of electronic states of CO2 in the 10.8-11.5 eV energy-loss range are reported. These data were obtained at the incident electron energies 20,30,60,100 and 200 eV and over the scattered electron angular range 3.5°-90°. The accuracy of our experimental methods has been established independently by using several different normalization techniques at both Sophia and Flinders Universities. Generalized oscillator strengths were derived from our measured DCSs and then extrapolated to zero momentum transfer, in order to determine the optical oscillator strengths. These optical oscillator strengths, where possible, are compared with the results from previous measurements and calculations.

A rare gas optics-free absolute photon flux and energy analyzer to provide absolute photoionization rates of inflowing interstellar neutrals

NASA Technical Reports Server (NTRS)

Judge, Darrell L.

1994-01-01

A prototype spectrometer has been developed for space applications requiring long term absolute EUV photon flux measurements. The energy spectrum of the incoming photons is transformed directly into an electron energy spectrum by taking advantage of the photoelectric effect in one of several rare gases at low pressures. Using an electron energy spectrometer, followed by an electron multiplier detector, pulses due to individual electrons are counted. The overall efficiency of this process can be made essentially independent of gain drifts in the signal path, and the secular degradation of optical components which is often a problem in other techniques is avoided. A very important feature of this approach is its freedom from the problem of overlapping spectral orders that plagues grating EUV spectrometers. An instrument with these features has not been flown before, but is essential to further advances in our understanding of solar EUV flux dynamics, and the coupled dynamics of terrestrial and planetary atmospheres. The detailed characteristics of this optics-free spectrometer are presented in the publications section.

A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

NASA Astrophysics Data System (ADS)

Li, Chenyang; Verma, Prakash; Hannon, Kevin P.; Evangelista, Francesco A.

2017-08-01

We propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree-Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.

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

Verma, Prakash; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu

Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energymore » corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.« less

Regional application of multi-layer artificial neural networks in 3-D ionosphere tomography

NASA Astrophysics Data System (ADS)

Ghaffari Razin, Mir Reza; Voosoghi, Behzad

2016-08-01

Tomography is a very cost-effective method to study physical properties of the ionosphere. In this paper, residual minimization training neural network (RMTNN) is used in voxel-based tomography to reconstruct of 3-D ionosphere electron density with high spatial resolution. For numerical experiments, observations collected at 37 GPS stations from Iranian permanent GPS network (IPGN) are used. A smoothed TEC approach was used for absolute STEC recovery. To improve the vertical resolution, empirical orthogonal functions (EOFs) obtained from international reference ionosphere 2012 (IRI-2012) used as object function in training neural network. Ionosonde observations is used for validate reliability of the proposed method. Minimum relative error for RMTNN is 1.64% and maximum relative error is 15.61%. Also root mean square error (RMSE) of 0.17 × 1011 (electrons/m3) is computed for RMTNN which is less than RMSE of IRI2012. The results show that RMTNN has higher accuracy and compiles speed than other ionosphere reconstruction methods.

Identification and mitigation of stray laser light in the Thomson scattering system on the Madison Symmetric Torus (MST)

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

Jacobson, C. M., E-mail: cjacobson@wisc.edu; Borchardt, M. T.; Den Hartog, D. J.

The Thomson scattering diagnostic on the Madison Symmetric Torus (MST) records excessive levels of stray Nd:YAG laser light. Stray light saturates the 1064 nm spectral channel in all polychromators, which prevents absolute electron density measurements via Rayleigh scattering calibration. Furthermore, stray light contaminates adjacent spectral channels for r/a ≥ 0.75, which renders the diagnostic unable to make electron temperature measurements at these radii. In situ measurements of stray light levels during a vacuum vessel vent are used to identify stray light sources and strategies for reduction of stray light levels. Numerical modeling using Zemax OpticStudio supports these measurements. The modelmore » of the vacuum vessel and diagnostic includes synthetic collection optics to enable direct comparison of measured and simulated stray light levels. Modeling produces qualitatively similar stray light distributions to MST measurements, and quantifies the mitigation effects of stray light mitigation strategies prior to implementation.« less

Multi-instrumental Study of Storm-induced Ionospheric Irregularities at Midlatitudes

NASA Astrophysics Data System (ADS)

Cherniak, I.; Zakharenkova, I.; Sokolovskiy, S. V.

2017-12-01

We present multi-instrumental analysis of the unusually intense plasma density irregularities occurred over European midlatitudes during geomagnetic storm of 22-23 June 2015. We combine GPS/GLONASS observations derived from the dense ground-based networks ( 1500 stations) with in situ plasma density onboard Swarm and DMSP satellites and COSMIC Radio Occultation (RO) ionospheric electron density profiles. During this geomagnetic storm, the strong ionospheric irregularities of auroral origin were registered over the Northern Europe sub-auroral and midlatitudes. Meanwhile, another kind of ionospheric irregularities of equatorial origin reached European midlatitudes from the south. The prompt penetration electric fields caused the occurrence of plasma bite-outs in the post-sunset sector over the Western Africa low latitudes and extension of the large-scale plasma bubbles toward Europe. Using GPS/GLONASS observations, the plasma bubble signatures were mapped in Europe. They were observed for more than 8 h (20-04 UT) and covered a broad area within 30o-40o N and 20o W-10o E. In this region, the steep plasma gradients, as large as 5-10 TECU/degree, and numerous embedded deep plasma depletions were developed on the background of high plasma density. For low latitude region, the bite-out signature was recognized in the form of the significantly modified shape of the COSMIC-derived ionospheric electron density profiles. These unique results were confirmed by the in situ density and upward-looking GPS data onboard the Swarm satellites at 500 km altitude, in situ density measured by DMSP and ground-based absolute TEC observations. It was found that close similarity between in situ Ne and Swarm-derived topside vertical TEC suggests that plasma density enhancements and depletions are developed in the topside ionosphere (>500 km). The intensity of plasma gradients at different altitudes was also estimated by COSMIC-based measurements of GPS signal intensity and phase fluctuations as well as by rate of TEC changes on COSMIC-GPS links. Occurrence of the plasma bubbles in Europe affected GNSS measurements over number of reference stations and led to performance degradation of SBAS EGNOS.

Teaching the Double Layer.

ERIC Educational Resources Information Center

Bockris, J. O'M.

1983-01-01

Suggests various methods for teaching the double layer in electrochemistry courses. Topics addressed include measuring change in absolute potential difference (PD) at interphase, conventional electrode potential scale, analyzing absolute PD, metal-metal and overlap electron PDs, accumulation of material at interphase, thermodynamics of electrified…

Bubbling in unbounded coflowing liquids.

PubMed

Gañán-Calvo, Alfonso M; Herrada, Miguel A; Garstecki, Piotr

2006-03-31

An investigation of the stability of low density and viscosity fluid jets and spouts in unbounded coflowing liquids is presented. A full parametrical analysis from low to high Weber and Reynolds numbers shows that the presence of any fluid of finite density and viscosity inside the hollow jet elicits a transition from an absolute to a convective instability at a finite value of the Weber number, for any value of the Reynolds number. Below that critical value of the Weber number, the absolute character of the instability leads to local breakup, and consequently to local bubbling. Experimental data support our model.

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

PubMed

Schlüns, Danny; Franchini, Mirko; Götz, Andreas W; Neugebauer, Johannes; Jacob, Christoph R; Visscher, Lucas

2017-02-05

We present a new implementation of analytical gradients for subsystem density-functional theory (sDFT) and frozen-density embedding (FDE) into the Amsterdam Density Functional program (ADF). The underlying theory and necessary expressions for the implementation are derived and discussed in detail for various FDE and sDFT setups. The parallel implementation is numerically verified and geometry optimizations with different functional combinations (LDA/TF and PW91/PW91K) are conducted and compared to reference data. Our results confirm that sDFT-LDA/TF yields good equilibrium distances for the systems studied here (mean absolute deviation: 0.09 Å) compared to reference wave-function theory results. However, sDFT-PW91/PW91k quite consistently yields smaller equilibrium distances (mean absolute deviation: 0.23 Å). The flexibility of our new implementation is demonstrated for an HCN-trimer test system, for which several different setups are applied. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing it in Practice

NASA Astrophysics Data System (ADS)

Bagayoko, Diola

In 2014, 50 years following the introduction of density functional theory (DFT), a rigorous understanding of it was published [AIP Advances, 4, 127104 (2014)]. This understanding included necessary steps ab initio electronic structure calculations have to take if their results are to possess the full physical content of DFT. These steps guarantee the fulfillment of conditions of validity of DFT; not surprisingly, they have led to accurate descriptions of several dozens of semiconductors, from first principle, without invoking derivative discontinuity or self-interaction correction. This presentation shows the mathematically and physically rigorous understanding of the relativistic extension of DFT by Rajagopal and Callaway {Phys. Rev. B 7, 1912 (1973)]. As in the non-relativistic case, the attainment of the absolute minima of the occupied energies is a necessary condition for the corresponding current density to be that of the ground state of the system and for computational results to agree with corresponding, experimental ones. Acknowledgments:This work was funded in part by the US National Science Foundation [NSF, Award Nos. EPS-1003897, NSF (2010-2015)-RII-SUBR, and HRD-1002541], the US Department of Energy, National Nuclear Security Administration (NNSA, Award No. DE-NA0002630), LaSPACE, and LONI-SUBR.

Circuit for Communication over DC Power Line Using High Temperature Electronics

NASA Technical Reports Server (NTRS)

Krasowski, Michael J. (Inventor); Prokop, Norman F. (Inventor)

2014-01-01

A high temperature communications circuit includes a power conductor for concurrently conducting electrical energy for powering circuit components and transmitting a modulated data signal, and a demodulator for demodulating the data signal and generating a serial bit stream based on the data signal. The demodulator includes an absolute value amplifier for conditionally inverting or conditionally passing a signal applied to the absolute value amplifier. The absolute value amplifier utilizes no diodes to control the conditional inversion or passing of the signal applied to the absolute value amplifier.

Negative ion productions in high velocity collision between small carbon clusters and Helium atom target

NASA Astrophysics Data System (ADS)

M, Chabot; K, Béroff; T, Pino; G, Féraud; N, Dothi; Padellec A, Le; G, Martinet; S, Bouneau; Y, Carpentier

2012-11-01

We measured absolute double capture cross section of Cn+ ions (n=1,5) colliding, at 2.3 and 2.6 a.u velocities, with an Helium target atom and the branching ratios of fragmentation of the so formed electronically excited anions Cn-*. We also measured absolute cross section for the electronic attachment on neutral Cn clusters colliding at same velocities with He atom. This is to our knowledge the first measurement of neutral-neutral charge exchange in high velocity collision.

Absolute emission cross sections for electron capture reactions of C2+, N3+, N4+ and O3+ ions in collisions with Li(2s) atoms

NASA Astrophysics Data System (ADS)

Rieger, G.; Pinnington, E. H.; Ciubotariu, C.

2000-12-01

Absolute photon emission cross sections following electron capture reactions have been measured for C2+, N3+, N4+ and O3+ ions colliding with Li(2s) atoms at keV energies. The results are compared with calculations using the extended classical over-the-barrier model by Niehaus. We explore the limits of our experimental method and present a detailed discussion of experimental errors.

Calibration of a time-resolved hard-x-ray detector using radioactive sources

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

Stoeckl, C., E-mail: csto@lle.rochester.edu; Theobald, W.; Regan, S. P.

A four-channel, time-resolved, hard x-ray detector (HXRD) has been operating at the Laboratory for Laser Energetics for more than a decade. The slope temperature of the hot-electron population in direct-drive inertial confinement fusion experiments is inferred by recording the hard x-ray radiation generated in the interaction of the electrons with the target. Measuring the energy deposited by hot electrons requires an absolute calibration of the hard x-ray detector. A novel method to obtain an absolute calibration of the HXRD using single photons from radioactive sources was developed, which uses a thermoelectrically cooled, low-noise, charge-sensitive amplifier.

Absolute Negative Resistance Induced by Directional Electron-Electron Scattering in a Two-Dimensional Electron Gas

NASA Astrophysics Data System (ADS)

Kaya, Ismet I.

2007-03-01

A ballistic conductor is restricted to have positive three terminal resistance just as a Drude conductor. Intercarrier scattering does not influence the conductivity of the latter transport regime and does not exist in the former. However, as the electron energies increased, in the intermediate regime, single or few intercarrier scattering events starts to dominate the transport properties of a conductor with sufficiently small dimensions. A three-terminal device formed by two electrostatic barriers crossing an asymmetrically patterned two dimensional electron gas displays an unusual potential depression at the middle contact, yielding absolute negative resistance. The device displays momentum and current transfer ratios that far exceed unity. The observed reversal of the current or potential in the middle terminal is interpreted as the analog of Bernoulli's effect in a Fermi liquid. The results are explained by directional scattering of electrons in two dimensions.

Anti-hepatitis B virus activities and absolute configurations of sesquiterpenoid glycosides from Phyllanthus emblica.

PubMed

Lv, Jun-Jiang; Wang, Ya-Feng; Zhang, Jing-Min; Yu, Shan; Wang, Dong; Zhu, Hong-Tao; Cheng, Rong-Rong; Yang, Chong-Ren; Xu, Min; Zhang, Ying-Jun

2014-11-21

During the process exploring anti-viral compounds from Phyllanthus species, eight new highly oxygenated bisabolane sesquiterpenoid glycoside phyllaemblicins G1–G8 (1–8) were isolated from Phyllanthus emblica, along with three known compounds, phyllaemblicin F (9), phyllaemblic acid (10) and glochicoccin D (11). Phyllaemblicin G2 (2), bearing a tricyclo [3.1.1.1] oxygen bridge ring system, is an unusual sesquiterpenoid glycoside, while phyllaemblicins G6–G8 (6–8) are dimeric sesquiterpenoid glycosides with two norbisabolane units connecting through a disaccharide. All the structures were elucidated by the extensive analysis of HRMS and NMR data. The relative configuration of phyllaemblicin G2 was constructed based on heteronuclear coupling constants measurement, and the absolute configurations for all new compounds were established by calculated electronic circular dichroism (ECD) using time dependent density functional theory. The sesquiterpenoid glycoside dimers 6–9 displayed potential anti-hepatitis B virus (HBV) activities, especially for the new compound 6 with IC50 of 8.53 ± 0.97 and 5.68 ± 1.75 μM towards the HBV surface antigen (HBsAg) and HBV excreted antigen (HBeAg) secretion, respectively.

Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.

PubMed

Phipps, M J S; Fox, T; Tautermann, C S; Skylaris, C-K

2016-07-12

We report the development and implementation of an energy decomposition analysis (EDA) scheme in the ONETEP linear-scaling electronic structure package. Our approach is hybrid as it combines the localized molecular orbital EDA (Su, P.; Li, H. J. Chem. Phys., 2009, 131, 014102) and the absolutely localized molecular orbital EDA (Khaliullin, R. Z.; et al. J. Phys. Chem. A, 2007, 111, 8753-8765) to partition the intermolecular interaction energy into chemically distinct components (electrostatic, exchange, correlation, Pauli repulsion, polarization, and charge transfer). Limitations shared in EDA approaches such as the issue of basis set dependence in polarization and charge transfer are discussed, and a remedy to this problem is proposed that exploits the strictly localized property of the ONETEP orbitals. Our method is validated on a range of complexes with interactions relevant to drug design. We demonstrate the capabilities for large-scale calculations with our approach on complexes of thrombin with an inhibitor comprised of up to 4975 atoms. Given the capability of ONETEP for large-scale calculations, such as on entire proteins, we expect that our EDA scheme can be applied in a large range of biomolecular problems, especially in the context of drug design.

Mammographic Density Phenotypes and Risk of Breast Cancer: A Meta-analysis

PubMed Central

Graff, Rebecca E.; Ursin, Giske; dos Santos Silva, Isabel; McCormack, Valerie; Baglietto, Laura; Vachon, Celine; Bakker, Marije F.; Giles, Graham G.; Chia, Kee Seng; Czene, Kamila; Eriksson, Louise; Hall, Per; Hartman, Mikael; Warren, Ruth M. L.; Hislop, Greg; Chiarelli, Anna M.; Hopper, John L.; Krishnan, Kavitha; Li, Jingmei; Li, Qing; Pagano, Ian; Rosner, Bernard A.; Wong, Chia Siong; Scott, Christopher; Stone, Jennifer; Maskarinec, Gertraud; Boyd, Norman F.; van Gils, Carla H.

2014-01-01

Background Fibroglandular breast tissue appears dense on mammogram, whereas fat appears nondense. It is unclear whether absolute or percentage dense area more strongly predicts breast cancer risk and whether absolute nondense area is independently associated with risk. Methods We conducted a meta-analysis of 13 case–control studies providing results from logistic regressions for associations between one standard deviation (SD) increments in mammographic density phenotypes and breast cancer risk. We used random-effects models to calculate pooled odds ratios and 95% confidence intervals (CIs). All tests were two-sided with P less than .05 considered to be statistically significant. Results Among premenopausal women (n = 1776 case patients; n = 2834 control subjects), summary odds ratios were 1.37 (95% CI = 1.29 to 1.47) for absolute dense area, 0.78 (95% CI = 0.71 to 0.86) for absolute nondense area, and 1.52 (95% CI = 1.39 to 1.66) for percentage dense area when pooling estimates adjusted for age, body mass index, and parity. Corresponding odds ratios among postmenopausal women (n = 6643 case patients; n = 11187 control subjects) were 1.38 (95% CI = 1.31 to 1.44), 0.79 (95% CI = 0.73 to 0.85), and 1.53 (95% CI = 1.44 to 1.64). After additional adjustment for absolute dense area, associations between absolute nondense area and breast cancer became attenuated or null in several studies and summary odds ratios became 0.82 (95% CI = 0.71 to 0.94; P heterogeneity = .02) for premenopausal and 0.85 (95% CI = 0.75 to 0.96; P heterogeneity < .01) for postmenopausal women. Conclusions The results suggest that percentage dense area is a stronger breast cancer risk factor than absolute dense area. Absolute nondense area was inversely associated with breast cancer risk, but it is unclear whether the association is independent of absolute dense area. PMID:24816206

Determination of the absolute configurations of synthetic daunorubicin analogues using vibrational circular dichroism spectroscopy and density functional theory.

PubMed

Yang, Guochun; Tran, Ha; Fan, Eric; Shi, Wei; Lowary, Todd L; Xu, Yunjie

2010-08-01

The absolute configurations of three synthesized anthracycline analogues have been determined using vibrational circular dichroism (VCD) spectroscopy and the density functional theory (DFT) calculations. The experimental VCD spectra of the three compounds have been measured for the first time in the film state, prepared from their CDCl(3) solutions. Conformational searches for the monomers and some dimers of the three compounds have been performed at the DFT level using the B3LYP functional and the 6-311G** and 6-311++G** basis sets. The corresponding vibrational absorption and VCD spectra have been calculated. The good agreement between the experimental and the calculated spectra allows one to assign the absolute configurations of the three compounds with high confidence. In addition, the dominant conformers of the three compounds have also been identified. Copyright 2010 Wiley-Liss, Inc.

Identification of two novel mammographic density loci at 6Q25.1.

PubMed

Brand, Judith S; Li, Jingmei; Humphreys, Keith; Karlsson, Robert; Eriksson, Mikael; Ivansson, Emma; Hall, Per; Czene, Kamila

2015-06-03

Mammographic density (MD) is a strong heritable and intermediate phenotype for breast cancer, but much of its genetic variation remains unexplained. We performed a large-scale genetic association study including 8,419 women of European ancestry to identify MD loci. Participants of three Swedish studies were genotyped on a custom Illumina iSelect genotyping array and percent and absolute mammographic density were ascertained using semiautomated and fully automated methods from film and digital mammograms. Linear regression analysis was used to test for SNP-MD associations, adjusting for age, body mass index, menopausal status and six principal components. Meta-analyses were performed by combining P values taking sample size, study-specific inflation factor and direction of effect into account. Genome-wide significant associations were observed for two previously identified loci: ZNF365 (rs10995194, P = 2.3 × 10(-8) for percent MD and P = 8.7 × 10(-9) for absolute MD) and AREG (rs10034692, P = 6.7 × 10(-9) for absolute MD). In addition, we found evidence of association for two variants at 6q25.1, both of which are known breast cancer susceptibility loci: rs9485370 in the TAB2 gene (P = 4.8 × 10(-9) for percent MD and P = 2.5 × 10(-8) for absolute MD) and rs60705924 in the CCDC170/ESR1 region (P = 2.2 × 10(-8) for absolute MD). Both regions have been implicated in estrogen receptor signaling with TAB2 being a potential regulator of tamoxifen response. We identified two novel MD loci at 6q25.1. These findings underscore the importance of 6q25.1 as a susceptibility region and provide more insight into the mechanisms through which MD influences breast cancer risk.

Radiographic absorptiometry method in measurement of localized alveolar bone density changes.

PubMed

Kuhl, E D; Nummikoski, P V

2000-03-01

The objective of this study was to measure the accuracy and precision of a radiographic absorptiometry method by using an occlusal density reference wedge in quantification of localized alveolar bone density changes. Twenty-two volunteer subjects had baseline and follow-up radiographs taken of mandibular premolar-molar regions with an occlusal density reference wedge in both films and added bone chips in the baseline films. The absolute bone equivalent densities were calculated in the areas that contained bone chips from the baseline and follow-up radiographs. The differences in densities described the masses of the added bone chips that were then compared with the true masses by using regression analysis. The correlation between the estimated and true bone-chip masses ranged from R = 0.82 to 0.94, depending on the background bone density. There was an average 22% overestimation of the mass of the bone chips when they were in low-density background, and up to 69% overestimation when in high-density background. The precision error of the method, which was calculated from duplicate bone density measurements of non-changing areas in both films, was 4.5%. The accuracy of the intraoral radiographic absorptiometry method is low when used for absolute quantification of bone density. However, the precision of the method is good and the correlation is linear, indicating that the method can be used for serial assessment of bone density changes at individual sites.

Absolute Standard Hydrogen Electrode Potential Measured by Reduction of Aqueous Nanodrops in the Gas Phase

PubMed Central

Donald, William A.; Leib, Ryan D.; O'Brien, Jeremy T.; Bush, Matthew F.; Williams, Evan R.

2008-01-01

In solution, half-cell potentials are measured relative to those of other half cells, thereby establishing a ladder of thermochemical values that are referenced to the standard hydrogen electrode (SHE), which is arbitrarily assigned a value of exactly 0 V. Although there has been considerable interest in, and efforts toward, establishing an absolute electrochemical half-cell potential in solution, there is no general consensus regarding the best approach to obtain this value. Here, ion-electron recombination energies resulting from electron capture by gas-phase nanodrops containing individual [M(NH3)6]3+, M = Ru, Co, Os, Cr, and Ir, and Cu2+ ions are obtained from the number of water molecules that are lost from the reduced precursors. These experimental data combined with nanodrop solvation energies estimated from Born theory and solution-phase entropies estimated from limited experimental data provide absolute reduction energies for these redox couples in bulk aqueous solution. A key advantage of this approach is that solvent effects well past two solvent shells, that are difficult to model accurately, are included in these experimental measurements. By evaluating these data relative to known solution-phase reduction potentials, an absolute value for the SHE of 4.2 ± 0.4 V versus a free electron is obtained. Although not achieved here, the uncertainty of this method could potentially be reduced to below 0.1 V, making this an attractive method for establishing an absolute electrochemical scale that bridges solution and gas-phase redox chemistry. PMID:18288835

Optical detection of symmetric and antisymmetric states in double quantum wells at room temperature

NASA Astrophysics Data System (ADS)

Marchewka, M.; Sheregii, E. M.; Tralle, I.; Marcelli, A.; Piccinini, M.; Cebulski, J.

2009-09-01

We studied the optical reflectivity of a specially grown double quantum well (DQW) structure characterized by a rectangular shape and a high electron density at room temperature. Assuming that the QWs depth is known, reflectivity spectra in the mid-IR range allow to carry out the precise measurements of the SAS-gap values (the energy gap between the symmetric and anti-symmetric states) and the absolute energies of both symmetric and antisymmetric electron states. The results of our experiments are in favor of the existence of the SAS splitting in the DQWs at room temperature. Here we have shown that the SAS gap increases proportionally to the subband quantum number and the optical electron transitions between symmetric and antisymmetric states belonging to different subbands are allowed. These results were used for interpretation of the beating effect in the Shubnikov-de Haas (SdH) oscillations at low temperatures (0.6 and 4.2 K). The approach to the calculation of the Landau-levels energies for DQW structures developed earlier [D. Ploch , Phys. Rev. B 79, 195434 (2009)] is used for the analysis and interpretation of the experimental data related to the beating effect. We also argue that in order to explain the beating effect in the SdH oscillations, one should introduce two different quasi-Fermi levels characterizing the two electron subsystems regarding symmetry properties of their wave functions, symmetric and antisymmetric ones. These states are not mixed neither by electron-electron interaction nor probably by electron-phonon interaction.

A new time of flight mass spectrometer for absolute dissociative electron attachment cross-section measurements in gas phase

NASA Astrophysics Data System (ADS)

Chakraborty, Dipayan; Nag, Pamir; Nandi, Dhananjay

2018-02-01

A new time of flight mass spectrometer (TOFMS) has been developed to study the absolute dissociative electron attachment (DEA) cross section using a relative flow technique of a wide variety of molecules in gas phase, ranging from simple diatomic to complex biomolecules. Unlike the Wiley-McLaren type TOFMS, here the total ion collection condition has been achieved without compromising the mass resolution by introducing a field free drift region after the lensing arrangement. The field free interaction region is provided for low energy electron molecule collision studies. The spectrometer can be used to study a wide range of masses (H- ion to few hundreds atomic mass unit). The mass resolution capability of the spectrometer has been checked experimentally by measuring the mass spectra of fragment anions arising from DEA to methanol. Overall performance of the spectrometer has been tested by measuring the absolute DEA cross section of the ground state SO2 molecule, and the results are satisfactory.

Engineering electronic states of periodic and quasiperiodic chains by buckling

NASA Astrophysics Data System (ADS)

Mukherjee, Amrita; Nandy, Atanu; Chakrabarti, Arunava

2017-07-01

The spectrum of spinless, non-interacting electrons on a linear chain that is buckled in a non-uniform, quasiperiodic manner is investigated within a tight binding formalism. We have addressed two specific cases, viz., a perfectly periodic chain wrinkled in a quasiperiodic Fibonacci pattern, and a quasiperiodic Fibonacci chain, where the buckling also takes place in a Fibonacci pattern. The buckling brings distant neighbors in the parent chain to close proximity, which is simulated by a tunnel hopping amplitude. It is seen that, in the perfectly ordered case, increasing the strength of the tunnel hopping (that is, bending the segments more) absolutely continuous density of states is retained towards the edges of the band, while the central portion becomes fragmented and host subbands of narrowing widths containing extended, current carrying states, and multiple isolated bound states formed as a result of the bending. A switching ;on; and ;off; of the electronic transmission can thus be engineered by buckling. On the other hand, in the second example of a quasiperiodic Fibonacci chain, imparting a quasiperiodic buckling is found to generate continuous subband(s) destroying the usual multifractality of the energy spectrum. We present exact results based on a real space renormalization group analysis, that is corroborated by explicit calculation of the two terminal electronic transport.

Simulation of absolute amplitudes of ultrasound signals using equivalent circuits.

PubMed

Johansson, Jonny; Martinsson, Pär-Erik; Delsing, Jerker

2007-10-01

Equivalent circuits for piezoelectric devices and ultrasonic transmission media can be used to cosimulate electronics and ultrasound parts in simulators originally intended for electronics. To achieve efficient system-level optimization, it is important to simulate correct, absolute amplitude of the ultrasound signal in the system, as this determines the requirements on the electronics regarding dynamic range, circuit noise, and power consumption. This paper presents methods to achieve correct, absolute amplitude of an ultrasound signal in a simulation of a pulse-echo system using equivalent circuits. This is achieved by taking into consideration loss due to diffraction and the effect of the cable that connects the electronics and the piezoelectric transducer. The conductive loss in the transmission line that models the propagation media of the ultrasound pulse is used to model the loss due to diffraction. Results show that the simulated amplitude of the echo follows measured values well in both near and far fields, with an offset of about 10%. The use of a coaxial cable introduces inductance and capacitance that affect the amplitude of a received echo. Amplitude variations of 60% were observed when the cable length was varied between 0.07 m and 2.3 m, with simulations predicting similar variations. The high precision in the achieved results show that electronic design and system optimization can rely on system simulations alone. This will simplify the development of integrated electronics aimed at ultrasound systems.

Statistical density modification using local pattern matching

DOEpatents

Terwilliger, Thomas C.

2007-01-23

A computer implemented method modifies an experimental electron density map. A set of selected known experimental and model electron density maps is provided and standard templates of electron density are created from the selected experimental and model electron density maps by clustering and averaging values of electron density in a spherical region about each point in a grid that defines each selected known experimental and model electron density maps. Histograms are also created from the selected experimental and model electron density maps that relate the value of electron density at the center of each of the spherical regions to a correlation coefficient of a density surrounding each corresponding grid point in each one of the standard templates. The standard templates and the histograms are applied to grid points on the experimental electron density map to form new estimates of electron density at each grid point in the experimental electron density map.

Analysis by oxygen atom number density measurement of high-speed hydrophilic treatment of polyimide using atmospheric pressure microwave plasma

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

Ono, S.

2015-03-30

This paper describes the fundamental experimental data of the plasma surface modification of the polyimide using atmospheric pressure microwave plasma source. The experimental results were discussed from the point of view of the radical’s behavior, which significantly affects the modification mechanism. The purpose of the study is to examine how the value of the oxygen atom density will affect the hydrophilic treatment in the upstream region of the plasma where gas temperature is very high. The surface modification experiments were performed by setting the polyimide film sample in the downstream region of the plasma. The degree of the modification wasmore » measured by a water contact angle measurement. The water contact angle decreased less than 30 degrees within 1 second treatment time in the upstream region. Very high speed modification was observed. The reason of this high speed modification seems that the high density radical which contributes the surface modification exist in the upstream region of the plasma. This tendency is supposed to the measured relatively high electron density (~10{sup 15}cm{sup −3}) at the center of the plasma. We used the electric heating catalytic probe method for oxygen radical measurement. An absolute value of oxygen radical density was determined by catalytic probe measurement and the results show that ~10{sup 15}cm{sup −3} of the oxygen radical density in the upstream region and decreases toward downstream region. The experimental results of the relation of the oxygen radical density and hydrophilic modification of polyimide was discussed.« less

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

Zhang, R; Bai, W

Purpose: Because of statistical noise in Monte Carlo dose calculations, effective point doses may not be accurate. Volume spheres are useful for evaluating dose in Monte Carlo plans, which have an inherent statistical uncertainty.We use a user-defined sphere volume instead of a point, take sphere sampling around effective point make the dose statistics to decrease the stochastic errors. Methods: Direct dose measurements were made using a 0.125cc Semiflex ion chamber (IC) 31010 isocentrically placed in the center of a homogeneous Cylindric sliced RW3 phantom (PTW, Germany).In the scanned CT phantom series the sensitive volume length of the IC (6.5mm) weremore » delineated and defined the isocenter as the simulation effective points. All beams were simulated in Monaco in accordance to the measured model. In our simulation using 2mm voxels calculation grid spacing and choose calculate dose to medium and request the relative standard deviation ≤0.5%. Taking three different assigned IC over densities (air electron density(ED) as 0.01g/cm3 default CT scanned ED and Esophageal lumen ED 0.21g/cm3) were tested at different sampling sphere radius (2.5, 2, 1.5 and 1 mm) statistics dose were compared with the measured does. Results: The results show that in the Monaco TPS for the IC using Esophageal lumen ED 0.21g/cm3 and sampling sphere radius 1.5mm the statistical value is the best accordance with the measured value, the absolute average percentage deviation is 0.49%. And when the IC using air electron density(ED) as 0.01g/cm3 and default CT scanned EDthe recommented statistical sampling sphere radius is 2.5mm, the percentage deviation are 0.61% and 0.70%, respectivly. Conclusion: In Monaco treatment planning system for the ionization chamber 31010 recommend air cavity using ED 0.21g/cm3 and sampling 1.5mm sphere volume instead of a point dose to decrease the stochastic errors. Funding Support No.C201505006.« less

Absolute laser-intensity measurement and online monitor calibration using a calorimeter at a soft X-ray free-electron laser beamline in SACLA

NASA Astrophysics Data System (ADS)

Tanaka, Takahiro; Kato, Masahiro; Saito, Norio; Owada, Shigeki; Tono, Kensuke; Yabashi, Makina; Ishikawa, Tetsuya

2018-06-01

This paper reports measurement of the absolute intensity of free-electron laser (FEL) and calibration of online intensity monitors for a brand-new FEL beamline BL1 at SPring-8 Angstrom Compact free-electron LAser (SACLA) in Japan. To measure the absolute intensity of FEL, we used a room-temperature calorimeter originally developed for FELs in the hard X-ray range. By using the calorimeter, we calibrated online intensity monitors of BL1, gas monitors (GMs), based on the photoionization of argon gas, in the photon energy range from 25 eV to 150 eV. A good correlation between signals obtained from the calorimeter and GMs was observed in the pulse energy range from 1 μJ to 100 μJ, where the upper limit is nearly equal to the maximum pulse energy at BL1. Moreover, the calibration result of the GMs, measured in terms of the spectral responsivity, demonstrates a characteristic photon-energy dependence owing to the occurrence of the Cooper minimum in the total ionization cross-section of argon gas. These results validate the feasibility of employing the room-temperature calorimeter in the measurement of absolute intensity of FELs over the specified photon energy range.

Implementation of the control electronics for KMOS instrument

NASA Astrophysics Data System (ADS)

Hess, Hans-Joachim; Ilijevski, Ivica; Kravcar, Helmut; Richter, Josef; Rühfel, Josef; Schwab, Christoph

2010-07-01

The KMOS Instrument is built to be one of the second generation VLT instruments. It is a highly complex multi-object spectrograph for the near infrared. Nearly 60 cryogenic mechanisms have to be controlled. This includes 24 deployable Pick-Off arms, three filter and grating wheels as well as three focus stages and four lamps with an attenuator wheel. These mechanisms and a calibration unit are supervised by three control cabinets based on the VLT standards. To follow the rotation of the Nasmyth adaptor the cabinets are mounted into a Co-rotating structure. The presentation will highlight the requirements on the electronics control and how these are met by new technologies applying a compact and reliable signal distribution. To enable high density wiring within the given space envelope flex-rigid printed circuit board designs have been installed. In addition an electronic system that detects collisions between the moving Pick-Off arms will be presented for safe operations. The control system is designed to achieve two micron resolution as required by optomechanical and flexure constraints. Dedicated LVDT sensors are capable to identify the absolute positions of the Pick- Off arms. These contribute to a safe recovery procedure after power failure or accidental collision.

Information hidden in the velocity distribution of ions and the exact kinetic Bohm criterion

NASA Astrophysics Data System (ADS)

Tsankov, Tsanko V.; Czarnetzki, Uwe

2017-05-01

Non-equilibrium distribution functions of electrons and ions play an important role in plasma physics. A prominent example is the kinetic Bohm criterion. Since its first introduction it has been controversial for theoretical reasons and due to the lack of experimental data, in particular on the ion distribution function. Here we resolve the theoretical as well as the experimental difficulties by an exact solution of the kinetic Boltzmann equation including charge exchange collisions and ionization. This also allows for the first time non-invasive measurement of spatially resolved ion velocity distributions, absolute values of the ion and electron densities, temperatures, and mean energies as well as the electric field and the plasma potential in the entire plasma. The non-invasive access to the spatially resolved distribution functions of electrons and ions is applied to the problem of the kinetic Bohm criterion. Theoretically a so far missing term in the criterion is derived and shown to be of key importance. With the new term the validity of the kinetic criterion at high collisionality and its agreement with the fluid picture are restored. All findings are supported by experimental data, theory and a numerical model with excellent agreement throughout.

X-ray Synchrotron Radiation in a Plasma Wiggler

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

Wang, Shuoquin; /UCLA /SLAC, SSRL

2005-09-27

A relativistic electron beam can radiate due to its betatron motion inside an ion channel. The ion channel is induced by the electron bunch as it propagates through an underdense plasma. In the theory section of this thesis the formation of the ion channel, the trajectories of beam electrons inside the ion channel, the radiation power and the radiation spectrum of the spontaneous emission are studied. The comparison between different plasma wiggler schemes is made. The difficulties in realizing stimulated emission as the beam traverses the ion channel are investigated, with particular emphasis on the bunching mechanism, which is importantmore » for the ion channel free electron laser. This thesis reports an experiment conducted at the Stanford Linear Accelerator Center (SLAC) to measure the betatron X-ray radiations for the first time. They first describe the construction and characterization of the lithium plasma source. In the experiment, the transverse oscillations of the SLAC 28.5 GeV electron beam traversing through a 1.4 meter long lithium plasma source are clearly seen. These oscillations lead to a quadratic density dependence of the spontaneously emitted betatron X-ray radiation. The divergence angle of the X-ray radiation is measured. The absolute photon yield and the spectral brightness at 14.2 KeV photon energy are estimated and seen to be in reasonable agreement with theory.« less

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

Lehtomäki, Jouko; Makkonen, Ilja; Harju, Ari

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in othermore » OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.« less

Density of mushroom body synaptic complexes limits intraspecies brain miniaturization in highly polymorphic leaf-cutting ant workers

PubMed Central

Groh, Claudia; Kelber, Christina; Grübel, Kornelia; Rössler, Wolfgang

2014-01-01

Hymenoptera possess voluminous mushroom bodies (MBs), brain centres associated with sensory integration, learning and memory. The mushroom body input region (calyx) is organized in distinct synaptic complexes (microglomeruli, MG) that can be quantified to analyse body size-related phenotypic plasticity of synaptic microcircuits in these small brains. Leaf-cutting ant workers (Atta vollenweideri) exhibit an enormous size polymorphism, which makes them outstanding to investigate neuronal adaptations underlying division of labour and brain miniaturization. We particularly asked how size-related division of labour in polymorphic workers is reflected in volume and total numbers of MG in olfactory calyx subregions. Whole brains of mini, media and large workers were immunolabelled with anti-synapsin antibodies, and mushroom body volumes as well as densities and absolute numbers of MG were determined by confocal imaging and three-dimensional analyses. The total brain volume and absolute volumes of olfactory mushroom body subdivisions were positively correlated with head widths, but mini workers had significantly larger MB to total brain ratios. Interestingly, the density of olfactory MG was remarkably independent from worker size. Consequently, absolute numbers of olfactory MG still were approximately three times higher in large compared with mini workers. The results show that the maximum packing density of synaptic microcircuits may represent a species-specific limit to brain miniaturization. PMID:24807257

Line formation in the solar chromosphere. II - An optically thick region of the chromosphere-corona transition region observed with OSO 8

NASA Technical Reports Server (NTRS)

Lites, B. W.; Hansen, E. R.; Shine, R. A.

1980-01-01

The University of Colorado ultraviolet spectrometer aboard the Orbiting Solar Observatory 8(OSO 8) has measured self-reversed profiles of the resonance line of C IV lamda 1548.2 at the limb passage of an active region. The degree of the self-reversal together with the absolute intensity of the line profile determine the electron density in the active region at 10 to the 10th/cu cm at temperatures where the C IV line is formed. The nonthermal component of the broadening velocity is no more than 14km/s, and the physical thickness of an equivalent plane-parallel slab in hydrostatic equilibrium that would give rise to the observed line profiles is about 430 km.

Low speed phaselock speed control system. [for brushless dc motor

NASA Technical Reports Server (NTRS)

Fulcher, R. W.; Sudey, J. (Inventor)

1975-01-01

A motor speed control system for an electronically commutated brushless dc motor is provided which includes a phaselock loop with bidirectional torque control for locking the frequency output of a high density encoder, responsive to actual speed conditions, to a reference frequency signal, corresponding to the desired speed. The system includes a phase comparator, which produces an output in accordance with the difference in phase between the reference and encoder frequency signals, and an integrator-digital-to-analog converter unit, which converts the comparator output into an analog error signal voltage. Compensation circuitry, including a biasing means, is provided to convert the analog error signal voltage to a bidirectional error signal voltage which is utilized by an absolute value amplifier, rotational decoder, power amplifier-commutators, and an arrangement of commutation circuitry.

VUV dissociative excitation cross sections of H2O, NH3, and CH4 by electron impact. [Vacuum Ultra-Violet

NASA Technical Reports Server (NTRS)

Morgan, H. D.; Mentall, J. E.

1974-01-01

Absolute excitation functions for excited fragments resulting from electron bombardment of H2O, NH3, and CH4 by low-energy electrons (0 to 300 eV) have been measured in the vacuum ultraviolet (1100 to 1950 A). The predominant emission for each molecule was the H Lyman-alpha line, while the O I, N I, C I, and C II emissions were at least an order of magnitude weaker. Absolute cross sections at 100 eV are given along with the appearance potential of the various processes and the possible dissociative-excitation channels through which such processes proceed.

Qualitative analysis of the helical electronic energy of inherently chiral calix[4]arenes: an approach to effectively assign their absolute configuration.

PubMed

Zheng, Shuang; Chang, Ming-Liang; Zhou, Jing; Fu, Jing-Wei; Zhang, Qing-Wei; Li, Shao-Yong; Qiao, Wei; Liu, Jun-Min

2014-06-03

For all microhelices on aromatic rings of inherently chiral calix[4]arene, an expression was derived from one approximation and one hypothesis on the basis of the electron-on-a-helix model of Tinoco and Woody as follows: 1/E = μ(H - KΔα2), where μ = 1 for the right-handed microhelix and μ = -1 for the left-handed microhelix; and H and K are constant and greater than zero. The expression correlates microhelical electronic energy (E) with the atom polarizability difference (Δα) on both microhelix ends, which intuitively and clearly shows the impact of helical substituent polarizability on helical electronic energy. The case analysis almost entirely proves that the qualitative analysis of the helical electronic energy of inherently chiral calix[4]arenes with the expression is scientific and can be used to effectively assign their absolute configuration.

Absolute Hugoniot measurements from a spherically convergent shock using x-ray radiography

NASA Astrophysics Data System (ADS)

Swift, Damian C.; Kritcher, Andrea L.; Hawreliak, James A.; Lazicki, Amy; MacPhee, Andrew; Bachmann, Benjamin; Döppner, Tilo; Nilsen, Joseph; Collins, Gilbert W.; Glenzer, Siegfried; Rothman, Stephen D.; Kraus, Dominik; Falcone, Roger W.

2018-05-01

The canonical high pressure equation of state measurement is to induce a shock wave in the sample material and measure two mechanical properties of the shocked material or shock wave. For accurate measurements, the experiment is normally designed to generate a planar shock which is as steady as possible in space and time, and a single state is measured. A converging shock strengthens as it propagates, so a range of shock pressures is induced in a single experiment. However, equation of state measurements must then account for spatial and temporal gradients. We have used x-ray radiography of spherically converging shocks to determine states along the shock Hugoniot. The radius-time history of the shock, and thus its speed, was measured by radiographing the position of the shock front as a function of time using an x-ray streak camera. The density profile of the shock was then inferred from the x-ray transmission at each instant of time. Simultaneous measurement of the density at the shock front and the shock speed determines an absolute mechanical Hugoniot state. The density profile was reconstructed using the known, unshocked density which strongly constrains the density jump at the shock front. The radiographic configuration and streak camera behavior were treated in detail to reduce systematic errors. Measurements were performed on the Omega and National Ignition Facility lasers, using a hohlraum to induce a spatially uniform drive over the outside of a solid, spherical sample and a laser-heated thermal plasma as an x-ray source for radiography. Absolute shock Hugoniot measurements were demonstrated for carbon-containing samples of different composition and initial density, up to temperatures at which K-shell ionization reduced the opacity behind the shock. Here we present the experimental method using measurements of polystyrene as an example.

Role of electronic excited N2 in vibrational excitation of the N2 ground state at high latitudes

NASA Astrophysics Data System (ADS)

Campbell, L.; Cartwright, D. C.; Brunger, M. J.; Teubner, P. J. O.

2006-09-01

Vibrationally excited N2 is important in determining the ionospheric electron density and has also been proposed to play a role in the production of NO in disturbed atmospheres. We report here predictions of the absolute vibrational distributions in the ground electronic state of N2 produced by electron impact excitation, at noon and midnight under quiet geomagnetic conditions and disturbed conditions corresponding to the aurora IBCII+ and IBCIII+ at 60°N latitude and 0° longitude, at altitudes between 130 and 350 km. These predictions were obtained from a model which includes thermal excitation and direct electron impact excitation of the vibrational levels of the N2 ground state and its excited electronic states; radiative cascade from all excited electronic states to all vibrational levels of the ground electronic state; quenching by O, O2, and N2; molecular and ambipolar diffusion; and the dominant chemical reactions. Results from this study show that for both aurora and daytime electron environments: (1) cascade from the higher electronic states of N2 determines the population of the higher vibrational levels in the N2 ground state and (2) the effective ground state vibrational temperature for levels greater than 4 in N2 is predicted to be in the range 4000-13000 K for altitudes greater than 200 km. Correspondingly, the associated enhancement factor for the O+ reaction with vibrationally excited N2 to produce NO+ is predicted to increase with increasing altitude (up to a maximum at a height which increases with auroral strength) for both aurora and daytime environments and to increase with increasing auroral strength. The contribution of the cascade from the excited electronic states was evaluated and found to be relatively minor compared to the direct excitation process.

Determination of absolute configuration of an isopimarane-type diterpenoid by experimental and theoretical electronic circular dichroism and vibrational circular dichroism

NASA Astrophysics Data System (ADS)

Wang, Zhi-Qiang; Wu, Cheng-Jun; Wang, Zhen-Hui; Huang, Chao; Huang, Jian; Wang, Jin-Hui; Sun, Tie-Min

2017-10-01

In this study, the stereochemistry of a new isopimarane-type diterpenoid isolated from the Callicarpa macrophylla Vahl, Callicapene M3, was studied by experimental electronic circular dichroism and vibrational circular dichroism with the aid of TDDFT theoretical calculations. The good consistence between the experimental and simulated circular dichroism has clearly confirmed the absolute configuration of the title compound as (4S, 5S, 9S, 10S, 13S, 14S)-14α-hydroxy-7,15-isopimaradien-18-oic acid.

Determination of absolute configuration of natural products: theoretical calculation of electronic circular dichroism as a tool

USDA-ARS?s Scientific Manuscript database

Determination of absolute configuration (AC) is one of the most challenging features in the structure elucidation of chiral natural products, especially those with complex structures. With revolutionary advancements in the area of quantum chemical calculations of chiroptical spectroscopy over the pa...

Scaling of left ventricle cardiomyocyte ultrastructure across development in the kangaroo Macropus fuliginosus.

PubMed

Snelling, Edward P; Taggart, David A; Maloney, Shane K; Farrell, Anthony P; Leigh, Christopher M; Waterhouse, Lyn; Williams, Ruth; Seymour, Roger S

2015-06-01

The heart and left ventricle of the marsupial western grey kangaroo Macropus fuliginosus exhibit biphasic allometric growth, whereby a negative shift in the trajectory of cardiac growth occurs at pouch exit. In this study, we used transmission electron microscopy to examine the scaling of left ventricle cardiomyocyte ultrastructure across development in the western grey kangaroo over a 190-fold body mass range (0.355-67.5 kg). The volume-density (%) of myofibrils, mitochondria, sarcoplasmic reticuli and T-tubules increase significantly during in-pouch growth, such that the absolute volume (ml) of these organelles scales with body mass (Mb; kg) with steep hyperallometry: 1.41Mb (1.38), 0.64Mb (1.29), 0.066Mb (1.45) and 0.035Mb (1.87), respectively. Maturation of the left ventricle ultrastructure coincides with pouch vacation, as organelle volume-densities scale independent of body mass across post-pouch development, such that absolute organelle volumes scale in parallel and with relatively shallow hypoallometry: 4.65Mb (0.79), 1.75Mb (0.77), 0.21Mb (0.79) and 0.35Mb (0.79), respectively. The steep hyperallometry of organelle volumes and volume-densities across in-pouch growth is consistent with the improved contractile performance of isolated cardiac muscle during fetal development in placental mammals, and is probably critical in augmenting cardiac output to levels necessary for endothermy and independent locomotion in the young kangaroo as it prepares for pouch exit. The shallow hypoallometry of organelle volumes during post-pouch growth suggests a decrease in relative cardiac requirements as body mass increases in free-roaming kangaroos, which is possibly because the energy required for hopping is independent of speed, and the capacity for energy storage during hopping could increase as the kangaroo grows. © 2015. Published by The Company of Biologists Ltd.

Development of atomic radical monitoring probe and its application to spatial distribution measurements of H and O atomic radical densities in radical-based plasma processing

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

Takahashi, Shunji; Katagiri Engineering Co., Ltd., 3-5-34 Shitte Tsurumi-ku, Yokohama 230-0003; Takashima, Seigo

2009-09-01

Atomic radicals such as hydrogen (H) and oxygen (O) play important roles in process plasmas. In a previous study, we developed a system for measuring the absolute density of H, O, nitrogen, and carbon atoms in plasmas using vacuum ultraviolet absorption spectroscopy (VUVAS) with a compact light source using an atmospheric pressure microplasma [microdischarge hollow cathode lamp (MHCL)]. In this study, we developed a monitoring probe for atomic radicals employing the VUVAS with the MHCL. The probe size was 2.7 mm in diameter. Using this probe, only a single port needs to be accessed for radical density measurements. We successfullymore » measured the spatial distribution of the absolute densities of H and O atomic radicals in a radical-based plasma processing system by moving the probe along the radial direction of the chamber. This probe allows convenient analysis of atomic radical densities to be carried out for any type of process plasma at any time. We refer to this probe as a ubiquitous monitoring probe for atomic radicals.« less

Associations between breast density and a panel of single nucleotide polymorphisms linked to breast cancer risk: a cohort study with digital mammography.

PubMed

Keller, Brad M; McCarthy, Anne Marie; Chen, Jinbo; Armstrong, Katrina; Conant, Emily F; Domchek, Susan M; Kontos, Despina

2015-03-18

Breast density and single-nucleotide polymorphisms (SNPs) have both been associated with breast cancer risk. To determine the extent to which these two breast cancer risk factors are associated, we investigate the association between a panel of validated SNPs related to breast cancer and quantitative measures of mammographic density in a cohort of Caucasian and African-American women. In this IRB-approved, HIPAA-compliant study, we analyzed a screening population of 639 women (250 African American and 389 Caucasian) who were tested with a validated panel assay of 12 SNPs previously associated to breast cancer risk. Each woman underwent digital mammography as part of routine screening and all were interpreted as negative. Both absolute and percent estimates of area and volumetric density were quantified on a per-woman basis using validated software. Associations between the number of risk alleles in each SNP and the density measures were assessed through a race-stratified linear regression analysis, adjusted for age, BMI, and Gail lifetime risk. The majority of SNPs were not found to be associated with any measure of breast density. SNP rs3817198 (in LSP1) was significantly associated with both absolute area (p = 0.004) and volumetric (p = 0.019) breast density in Caucasian women. In African-American women, SNPs rs3803662 (in TNRC9/TOX3) and rs4973768 (in NEK10) were significantly associated with absolute (p = 0.042) and percent (p = 0.028) volume density respectively. The majority of SNPs investigated in our study were not found to be significantly associated with breast density, even when accounting for age, BMI, and Gail risk, suggesting that these two different risk factors contain potentially independent information regarding a woman's risk to develop breast cancer. Additionally, the few statistically significant associations between breast density and SNPs were different for Caucasian versus African American women. Larger prospective studies are warranted to validate our findings and determine potential implications for breast cancer risk assessment.

Classification of X-ray solar flares regarding their effects on the lower ionosphere electron density profile

NASA Astrophysics Data System (ADS)

Grubor, D. P.; Ulić, D. M. Å.; Žigman, V.

2008-06-01

The classification of X-ray solar flares is performed regarding their effects on the Very Low Frequency (VLF) wave propagation along the Earth-ionosphere waveguide. The changes in propagation are detected from an observed VLF signal phase and amplitude perturbations, taking place during X-ray solar flares. All flare effects chosen for the analysis are recorded by the Absolute Phase and Amplitude Logger (AbsPal), during the summer months of 2004-2007, on the single trace, Skelton (54.72 N, 2.88 W) to Belgrade (44.85 N, 20.38 E) with a distance along the Great Circle Path (GCP) D≍2000 km in length. The observed VLF amplitude and phase perturbations are simulated by the computer program Long-Wavelength Propagation Capability (LWPC), using Wait's model of the lower ionosphere, as determined by two parameters: the sharpness (β in 1/km) and reflection height (H' in km). By varying the values of β and H' so as to match the observed amplitude and phase perturbations, the variation of the D-region electron density height profile Ne(z) was reconstructed, throughout flare duration. The procedure is illustrated as applied to a series of flares, from class C to M5 (5×10-5 W/m2 at 0.1-0.8 nm), each giving rise to a different time development of signal perturbation. The corresponding change in electron density from the unperturbed value at the unperturbed reflection height, i.e. Ne(74 km)=2.16×108 m-3 to the value induced by an M5 class flare, up to Ne(74 km)=4×1010 m-3 is obtained. The β parameter is found to range from 0.30-0.49 1/km and the reflection height H' to vary from 74-63 km. The changes in Ne(z) during the flares, within height range z=60 to 90 km are determined, as well.

Peniciadametizine A, a Dithiodiketopiperazine with a Unique Spiro[furan-2,7'-pyrazino[1,2-b][1,2]oxazine] Skeleton, and a Related Analogue, Peniciadametizine B, from the Marine Sponge-Derived Fungus Penicillium adametzioides.

PubMed

Liu, Yang; Mándi, Attila; Li, Xiao-Ming; Meng, Ling-Hong; Kurtán, Tibor; Wang, Bin-Gui

2015-06-05

Peniciadametizine A (1); a new dithiodiketopiperazine derivative possessing a unique spiro[furan-2,7'-pyrazino[1,2-b][1,2]oxazine] skeleton, together with a highly oxygenated new analogue, peniciadametizine B (2); as well as two known compounds, brasiliamide A (3); and viridicatumtoxin (4), were isolated and identified from Penicillium adametzioides AS-53, a fungus obtained from an unidentified marine sponge. The unambiguous assignment of the relative and absolute configuration for the spiro center C-2 of compound 1 was solved by the combination of NMR and ECD measurements with Density-Functional Theory (DFT) conformational analysis and Time-Dependent Density-Functional Theory-Electronic Circular Dichroism (TDDFT-ECD) calculations. The spiro[furan-2,7'-pyrazino[1,2-b][1,2]oxazine] skeleton of 1 has not been reported yet among natural products and the biosynthetic pathway for 1 and 2 was discussed. Compounds 1 and 2 showed inhibitory activity against the pathogenic fungus Alternaria brassicae.

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

Bereau, Tristan, E-mail: bereau@mpip-mainz.mpg.de; Lilienfeld, O. Anatole von

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlightmore » the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.« less

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.

PubMed

Verma, Prakash; Bartlett, Rodney J

2014-05-14

This paper's objective is to create a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (VXC). None of the prominently used DFT approaches show these properties: the optimized effective potential VXC based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

The role of helium metastable states in radio-frequency driven helium-oxygen atmospheric pressure plasma jets: measurement and numerical simulation

NASA Astrophysics Data System (ADS)

Niemi, K.; Waskoenig, J.; Sadeghi, N.; Gans, T.; O'Connell, D.

2011-10-01

Absolute densities of metastable He(23S1) atoms were measured line-of-sight integrated along the discharge channel of a capacitively coupled radio-frequency driven atmospheric pressure plasma jet operated in technologically relevant helium-oxygen mixtures by tunable diode-laser absorption spectroscopy. The dependences of the He(23S1) density in the homogeneous-glow-like α-mode plasma with oxygen admixtures up to 1% were investigated. The results are compared with a one-dimensional numerical simulation, which includes a semi-kinetical treatment of the pronounced electron dynamics and the complex plasma chemistry (in total 20 species and 184 reactions). Very good agreement between measurement and simulation is found. The main formation mechanisms for metastable helium atoms are identified and analyzed, including their pronounced spatio-temporal dynamics. Penning ionization through helium metastables is found to be significant for plasma sustainment, while it is revealed that helium metastables are not an important energy carrying species into the jet effluent and therefore will not play a direct role in remote surface treatments.

Spectral Evolution of Intensive Microwave Bursts at Centimeter-Millimeter Wavelengths

NASA Astrophysics Data System (ADS)

Melnikov, V. F.; Magun, A.

The dynamics of the frequency spectrum of intensive broad band microwave bursts with one spectral maximum and simple time profiles are investigated. The aim of the study is to correlate the temporal evolution of the microwave burst spectrum above and below the spectral peak frequency f_p, as well as to compare these features with theoretical expectations. The analysis was carried out by using the data from the patrol instruments of IAP, Bern University and NIRFI, Nizhnii Novgorod (10 fixed frequencies in the range 1-50 GHz). It has been found for the majority of these bursts that: a) during the rise phase of the burst flux there is an anticorrelation of the absolute values of the spectral indices above and below peak frequency whereas a good correlation during the decay phase was found; b) time delays between flux profiles at neighbouring frequencies change sign under the transition from low to high frequencies. As a rule the lower frequency emission is delayed at frequencies below f_p whereas at high frequencies (f>f_p) the higher frequency emission is delayed (see also Melnikov and Magun, 1998). Qualitatively these results fit well the calculated spectral evolution of the gyrosynchrotron if one takes into account the flattening of the electron energy spectrum in a flare loop (Melnikov and Magun, 1996) due to Coulomb collisions (Vilmer et al., 1982), and uses values for the background plasma density derived from hard X-ray data (Aschwanden et al., 1997). For some of the bursts, however, quantitative discrepancies with the predictions of the homogeneous model have been found. For these bursts the absolute value of the spectral index at low frequencies is remarkably smaller, and the time delay remarkably higher than expected. We have investigated several possibilities to obtain an agremeent between theory and observations. Special attention is paid to model calculations taking into account the dynamics of energetic electrons in flare loops with an inhomogeneous magnetic field and plasma density. In this context the capabilities of the models for the diagnostics of the physical conditions in flare loops using observations with high spatial

Sequence dependence of electron-induced DNA strand breakage revealed by DNA nanoarrays

PubMed Central

Keller, Adrian; Rackwitz, Jenny; Cauët, Emilie; Liévin, Jacques; Körzdörfer, Thomas; Rotaru, Alexandru; Gothelf, Kurt V.; Besenbacher, Flemming; Bald, Ilko

2014-01-01

The electronic structure of DNA is determined by its nucleotide sequence, which is for instance exploited in molecular electronics. Here we demonstrate that also the DNA strand breakage induced by low-energy electrons (18 eV) depends on the nucleotide sequence. To determine the absolute cross sections for electron induced single strand breaks in specific 13 mer oligonucleotides we used atomic force microscopy analysis of DNA origami based DNA nanoarrays. We investigated the DNA sequences 5′-TT(XYX)3TT with X = A, G, C and Y = T, BrU 5-bromouracil and found absolute strand break cross sections between 2.66 · 10−14 cm2 and 7.06 · 10−14 cm2. The highest cross section was found for 5′-TT(ATA)3TT and 5′-TT(ABrUA)3TT, respectively. BrU is a radiosensitizer, which was discussed to be used in cancer radiation therapy. The replacement of T by BrU into the investigated DNA sequences leads to a slight increase of the absolute strand break cross sections resulting in sequence-dependent enhancement factors between 1.14 and 1.66. Nevertheless, the variation of strand break cross sections due to the specific nucleotide sequence is considerably higher. Thus, the present results suggest the development of targeted radiosensitizers for cancer radiation therapy. PMID:25487346

On recontamination and directional-bias problems in Monte Carlo simulation of PDF turbulence models. [probability density function

NASA Technical Reports Server (NTRS)

Hsu, Andrew T.

1992-01-01

Turbulent combustion can not be simulated adequately by conventional moment closure turbulent models. The probability density function (PDF) method offers an attractive alternative: in a PDF model, the chemical source terms are closed and do not require additional models. Because the number of computational operations grows only linearly in the Monte Carlo scheme, it is chosen over finite differencing schemes. A grid dependent Monte Carlo scheme following J.Y. Chen and W. Kollmann has been studied in the present work. It was found that in order to conserve the mass fractions absolutely, one needs to add further restrictions to the scheme, namely alpha(sub j) + gamma(sub j) = alpha(sub j - 1) + gamma(sub j + 1). A new algorithm was devised that satisfied this restriction in the case of pure diffusion or uniform flow problems. Using examples, it is shown that absolute conservation can be achieved. Although for non-uniform flows absolute conservation seems impossible, the present scheme has reduced the error considerably.

Excited-state structure and electronic dephasing time of Nile blue from absolute resonance Raman intensities

NASA Astrophysics Data System (ADS)

Lawless, Mary K.; Mathies, Richard A.

1992-06-01

Absolute resonance Raman cross sections are measured for Nile blue 690 perchlorate dissolved in ethylene glycol with excitation at 514, 531, and 568 nm. These values and the absorption spectrum are modeled using a time-dependent wave packet formalism. The excited-state equilibrium geometry changes are quantitated for 40 resonance Raman active modes, seven of which (590, 1141, 1351, 1429, 1492, 1544, and 1640 cm-1 ) carry 70% of the total resonance Raman intensity. This demonstrates that in addition to the prominent 590 and 1640 cm-1 modes, a large number of vibrational degrees of freedom are Franck-Condon coupled to the electronic transition. After exposure of the explicit vibrational progressions, the residual absorption linewidth is separated into its homogeneous [350 cm-1 half-width at half-maximum (HWHM)] and inhomogeneous (313 cm-1 HWHM) components through an analysis of the absolute Raman cross sections. The value of the electronic dephasing time derived from this study (25 fs) compares well to previously published results. These data should be valuable in multimode modeling of femtosecond experiments on Nile blue.

The protoelectric potential map (PPM): an absolute two-dimensional chemical potential scale for a global understanding of chemistry.

PubMed

Radtke, Valentin; Himmel, Daniel; Pütz, Katharina; Goll, Sascha K; Krossing, Ingo

2014-04-07

We introduce the protoelectric potential map (PPM) as a novel, two-dimensional plot of the absolute reduction potential (peabs scale) combined with the absolute protochemical potential (Brønsted acidity: pHabs scale). The validity of this thermodynamically derived PPM is solvent-independent due to the scale zero points, which were chosen as the ideal electron gas and the ideal proton gas at standard conditions. To tie a chemical environment to these reference states, the standard Gibbs energies for the transfer of the gaseous electrons/protons to the medium are needed as anchor points. Thereby, the thermodynamics of any redox, acid-base or combined system in any medium can be related to any other, resulting in a predictability of reactions even over different media or phase boundaries. Instruction is given on how to construct the PPM from the anchor points derived and tabulated with this work. Since efforts to establish "absolute" reduction potential scales and also "absolute" pH scales already exist, a short review in this field is given and brought into relation to the PPM. Some comments on the electrochemical validation and realization conclude this concept article. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Automatic solar image motion measurements. [electronic disk flux monitoring

NASA Technical Reports Server (NTRS)

Colgate, S. A.; Moore, E. P.

1975-01-01

The solar seeing image motion has been monitored electronically and absolutely with a 25 cm telescope at three sites along the ridge at the southern end of the Magdalena Mountains west of Socorro, New Mexico. The uncorrelated component of the variations of the optical flux from two points at opposite limbs of the solar disk was continually monitored in 3 frequencies centered at 0.3, 3 and 30 Hz. The frequency band of maximum signal centered at 3 Hz showed the average absolute value of image motion to be somewhat less than 2sec. The observer estimates of combined blurring and image motion were well correlated with electronically measured image motion, but the observer estimates gave a factor 2 larger value.

Anisotropic layered Bi2Te3-In2Te3 composites: control of interface density for tuning of thermoelectric properties

PubMed Central

Liu, Dongmei; Li, Xinzhong; Borlido, Pedro Miguel de Castro; Botti, Silvana; Schmechel, Roland; Rettenmayr, Markus

2017-01-01

Layered (Bi1−xInx)2Te3-In2Te3 (x = 0.075) composites of pronounced anisotropy in structure and thermoelectric properties were produced by zone melting and subsequent coherent precipitation of In2Te3 from a (Bi1−xInx)2Te3 (x > 0.075) matrix. Employing solid state phase transformation, the Bi2Te3/In2Te3 interface density was tuned by modifying the driving force for In2Te3 precipitation. The structure-property relationship in this strongly anisotropic material is characterized thoroughly and systematically for the first time. Unexpectedly, with increasing Bi2Te3/In2Te3 interface density, an increase in electrical conductivity and a decrease in the absolute Seebeck coefficient were found. This is likely to be due to electron accumulation layers at the Bi2Te3/In2Te3 interfaces and the interplay of bipolar transport in Bi2Te3. Significantly improved thermoelectric properties of Bi2Te3-In2Te3 composites as compared to the single phase (Bi1−xInx)2Te3 solid solution are obtained. PMID:28272541

Absolute quantification of microbial taxon abundances.

PubMed

Props, Ruben; Kerckhof, Frederiek-Maarten; Rubbens, Peter; De Vrieze, Jo; Hernandez Sanabria, Emma; Waegeman, Willem; Monsieurs, Pieter; Hammes, Frederik; Boon, Nico

2017-02-01

High-throughput amplicon sequencing has become a well-established approach for microbial community profiling. Correlating shifts in the relative abundances of bacterial taxa with environmental gradients is the goal of many microbiome surveys. As the abundances generated by this technology are semi-quantitative by definition, the observed dynamics may not accurately reflect those of the actual taxon densities. We combined the sequencing approach (16S rRNA gene) with robust single-cell enumeration technologies (flow cytometry) to quantify the absolute taxon abundances. A detailed longitudinal analysis of the absolute abundances resulted in distinct abundance profiles that were less ambiguous and expressed in units that can be directly compared across studies. We further provide evidence that the enrichment of taxa (increase in relative abundance) does not necessarily relate to the outgrowth of taxa (increase in absolute abundance). Our results highlight that both relative and absolute abundances should be considered for a comprehensive biological interpretation of microbiome surveys.

Background risk of breast cancer and the association between physical activity and mammographic density.

PubMed

Trinh, Thang; Eriksson, Mikael; Darabi, Hatef; Bonn, Stephanie E; Brand, Judith S; Cuzick, Jack; Czene, Kamila; Sjölander, Arvid; Bälter, Katarina; Hall, Per

2015-04-02

High physical activity has been shown to decrease the risk of breast cancer, potentially by a mechanism that also reduces mammographic density. We tested the hypothesis that the risk of developing breast cancer in the next 10 years according to the Tyrer-Cuzick prediction model influences the association between physical activity and mammographic density. We conducted a population-based cross-sectional study of 38,913 Swedish women aged 40-74 years. Physical activity was assessed using the validated web-questionnaire Active-Q and mammographic density was measured by the fully automated volumetric Volpara method. The 10-year risk of breast cancer was estimated using the Tyrer-Cuzick (TC) prediction model. Linear regression analyses were performed to assess the association between physical activity and volumetric mammographic density and the potential interaction with the TC breast cancer risk. Overall, high physical activity was associated with lower absolute dense volume. As compared to women with the lowest total activity level (<40 metabolic equivalent hours [MET-h] per day), women with the highest total activity level (≥50 MET-h/day) had an estimated 3.4 cm(3) (95% confidence interval, 2.3-4.7) lower absolute dense volume. The inverse association was seen for any type of physical activity among women with <3.0% TC 10-year risk, but only for total and vigorous activities among women with 3.0-4.9% TC risk, and only for vigorous activity among women with ≥5.0% TC risk. The association between total activity and absolute dense volume was modified by the TC breast cancer risk (P interaction = 0.05). As anticipated, high physical activity was also associated with lower non-dense volume. No consistent association was found between physical activity and percent dense volume. Our results suggest that physical activity may decrease breast cancer risk through reducing mammographic density, and that the physical activity needed to reduce mammographic density may depend on background risk of breast cancer.

Development of a vector-tensor system to measure the absolute magnetic flux density and its gradient in magnetically shielded rooms.

PubMed

Voigt, J; Knappe-Grüneberg, S; Gutkelch, D; Haueisen, J; Neuber, S; Schnabel, A; Burghoff, M

2015-05-01

Several experiments in fundamental physics demand an environment of very low, homogeneous, and stable magnetic fields. For the magnetic characterization of such environments, we present a portable SQUID system that measures the absolute magnetic flux density vector and the gradient tensor. This vector-tensor system contains 13 integrated low-critical temperature (LTc) superconducting quantum interference devices (SQUIDs) inside a small cylindrical liquid helium Dewar with a height of 31 cm and 37 cm in diameter. The achievable resolution depends on the flux density of the field under investigation and its temporal drift. Inside a seven-layer mu-metal shield, an accuracy better than ±23 pT for the components of the static magnetic field vector and ±2 pT/cm for each of the nine components of the gradient tensor is reached by using the shifting method.

Development of a vector-tensor system to measure the absolute magnetic flux density and its gradient in magnetically shielded rooms

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

Voigt, J.; Knappe-Grüneberg, S.; Gutkelch, D.

2015-05-15

Several experiments in fundamental physics demand an environment of very low, homogeneous, and stable magnetic fields. For the magnetic characterization of such environments, we present a portable SQUID system that measures the absolute magnetic flux density vector and the gradient tensor. This vector-tensor system contains 13 integrated low-critical temperature (LTc) superconducting quantum interference devices (SQUIDs) inside a small cylindrical liquid helium Dewar with a height of 31 cm and 37 cm in diameter. The achievable resolution depends on the flux density of the field under investigation and its temporal drift. Inside a seven-layer mu-metal shield, an accuracy better than ±23more » pT for the components of the static magnetic field vector and ±2 pT/cm for each of the nine components of the gradient tensor is reached by using the shifting method.« less

Absolute Density Calibration Cell for Laser Induced Fluorescence Erosion Rate Measurements

NASA Technical Reports Server (NTRS)

Domonkos, Matthew T.; Stevens, Richard E.

2001-01-01

Flight qualification of ion thrusters typically requires testing on the order of 10,000 hours. Extensive knowledge of wear mechanisms and rates is necessary to establish design confidence prior to long duration tests. Consequently, real-time erosion rate measurements offer the potential both to reduce development costs and to enhance knowledge of the dependency of component wear on operating conditions. Several previous studies have used laser-induced fluorescence (LIF) to measure real-time, in situ erosion rates of ion thruster accelerator grids. Those studies provided only relative measurements of the erosion rate. In the present investigation, a molybdenum tube was resistively heated such that the evaporation rate yielded densities within the tube on the order of those expected from accelerator grid erosion. This work examines the suitability of the density cell as an absolute calibration source for LIF measurements, and the intrinsic error was evaluated.

Preliminary evaluation of the publicly available Laboratory for Breast Radiodensity Assessment (LIBRA) software tool: comparison of fully automated area and volumetric density measures in a case-control study with digital mammography.

PubMed

Keller, Brad M; Chen, Jinbo; Daye, Dania; Conant, Emily F; Kontos, Despina

2015-08-25

Breast density, commonly quantified as the percentage of mammographically dense tissue area, is a strong breast cancer risk factor. We investigated associations between breast cancer and fully automated measures of breast density made by a new publicly available software tool, the Laboratory for Individualized Breast Radiodensity Assessment (LIBRA). Digital mammograms from 106 invasive breast cancer cases and 318 age-matched controls were retrospectively analyzed. Density estimates acquired by LIBRA were compared with commercially available software and standard Breast Imaging-Reporting and Data System (BI-RADS) density estimates. Associations between the different density measures and breast cancer were evaluated by using logistic regression after adjustment for Gail risk factors and body mass index (BMI). Area under the curve (AUC) of the receiver operating characteristic (ROC) was used to assess discriminatory capacity, and odds ratios (ORs) for each density measure are provided. All automated density measures had a significant association with breast cancer (OR = 1.47-2.23, AUC = 0.59-0.71, P < 0.01) which was strengthened after adjustment for Gail risk factors and BMI (OR = 1.96-2.64, AUC = 0.82-0.85, P < 0.001). In multivariable analysis, absolute dense area (OR = 1.84, P < 0.001) and absolute dense volume (OR = 1.67, P = 0.003) were jointly associated with breast cancer (AUC = 0.77, P < 0.01), having a larger discriminatory capacity than models considering the Gail risk factors alone (AUC = 0.64, P < 0.001) or the Gail risk factors plus standard area percent density (AUC = 0.68, P = 0.01). After BMI was further adjusted for, absolute dense area retained significance (OR = 2.18, P < 0.001) and volume percent density approached significance (OR = 1.47, P = 0.06). This combined area-volume density model also had a significantly (P < 0.001) improved discriminatory capacity (AUC = 0.86) relative to a model considering the Gail risk factors plus BMI (AUC = 0.80). Our study suggests that new automated density measures may ultimately augment the current standard breast cancer risk factors. In addition, the ability to fully automate density estimation with digital mammography, particularly through the use of publically available breast density estimation software, could accelerate the translation of density reporting in routine breast cancer screening and surveillance protocols and facilitate broader research into the use of breast density as a risk factor for breast cancer.

Critical evaluation of dipolar, acid-base and charge interactions I. Electron displacement within and between molecules, liquids and semiconductors.

PubMed

Rosenholm, Jarl B

2017-09-01

Specific dipolar, acid-base and charge interactions involve electron displacements. For atoms, single bonds and molecules electron displacement is characterized by electronic potential, absolute hardness, electronegativity and electron gap. In addition, dissociation, bonding, atomization, formation, ionization, affinity and lattice enthalpies are required to quantify the electron displacement in solids. Semiconductors are characterized by valence and conduction band energies, electron gaps and average Fermi energies which in turn determine Galvani potentials of the bulk, space charge layer and surface states. Electron displacement due to interaction between (probe) molecules, liquids and solids are characterized by parameters such as Hamaker constant, solubility parameter, exchange energy density, surface tension, work of adhesion and immersion. They are determined from permittivity, refractive index, enthalpy of vaporization, molar volume, surface pressure and contact angle. Moreover, acidic and basic probes may form adducts which are adsorbed on target substrates in order to establish an indirect measure of polarity, acidity, basicity or hydrogen bonding. Acidic acceptor numbers (AN), basic donor numbers (DN), acidic and basic "electrostatic" (E) and "covalent" (C) parameters determined by enthalpy of adduct formation are considered as general acid-base scales. However, the formal grounds for assignments as dispersive, Lifshitz-van der Waals, polar, acid, base and hydrogen bond interactions are inconsistent. Although correlations are found no of the parameters are mutually fully compatible and moreover the enthalpies of acid-base interaction do not correspond to free energies. In this review the foundations of different acid-base parameters relating to electron displacement within and between (probe) molecules, liquids and (semiconducting) solids are thoroughly investigated and their mutual relationships are evaluated. Copyright © 2017 Elsevier B.V. All rights reserved.

On the direct and dissociative excitation of the O(3s 3S0) state by electron impact on atomic and molecular oxygen

NASA Technical Reports Server (NTRS)

Zipf, E. C.

1986-01-01

The ratio of the cross sections for the direct and dissociative excitation of the OI(3s 3S0-2p 3P; 1304 A wavelength) transition, sigma A/sigma D, are accurately determined, and the sigma A/sigma D ratio is directly normalized to the ratio of the O(+) and O2(+) ionization cross sections using a high-density diffuse gas source, an electrostatically focused electron gun, a vacuum-ultraviolet monochromater, and a quadrupole mass spectrometer for simultaneous optical and composition measurements. Using revised sigma A(1304 A) values calculated with new calibration standards, the shape of the cross section for the excitation of the O(3s 3S0) state agrees well with previous results, though the absolute magnitude of sigma A(1304 A) is smaller than the results of Stone and Zipf (1974) by a factor of 2.8. The revised cross sections agree well with recent quantum calculations when cascade excitation of the 3s 3S0 state is taken into account.

Smoothing of Transport Plans with Fixed Marginals and Rigorous Semiclassical Limit of the Hohenberg-Kohn Functional

NASA Astrophysics Data System (ADS)

Cotar, Codina; Friesecke, Gero; Klüppelberg, Claudia

2018-06-01

We prove rigorously that the exact N-electron Hohenberg-Kohn density functional converges in the strongly interacting limit to the strictly correlated electrons (SCE) functional, and that the absolute value squared of the associated constrained search wavefunction tends weakly in the sense of probability measures to a minimizer of the multi-marginal optimal transport problem with Coulomb cost associated to the SCE functional. This extends our previous work for N = 2 ( Cotar etal. in Commun Pure Appl Math 66:548-599, 2013). The correct limit problem has been derived in the physics literature by Seidl (Phys Rev A 60 4387-4395, 1999) and Seidl, Gorigiorgi and Savin (Phys Rev A 75:042511 1-12, 2007); in these papers the lack of a rigorous proofwas pointed out.We also give amathematical counterexample to this type of result, by replacing the constraint of given one-body density—an infinite dimensional quadratic expression in the wavefunction—by an infinite-dimensional quadratic expression in the wavefunction and its gradient. Connections with the Lawrentiev phenomenon in the calculus of variations are indicated.

Absolute ozone densities in a radio-frequency driven atmospheric pressure plasma using two-beam UV-LED absorption spectroscopy and numerical simulations

NASA Astrophysics Data System (ADS)

Wijaikhum, A.; Schröder, D.; Schröter, S.; Gibson, A. R.; Niemi, K.; Friderich, J.; Greb, A.; Schulz-von der Gathen, V.; O'Connell, D.; Gans, T.

2017-11-01

The efficient generation of reactive oxygen species (ROS) in cold atmospheric pressure plasma jets (APPJs) is an increasingly important topic, e.g. for the treatment of temperature sensitive biological samples in the field of plasma medicine. A 13.56 MHz radio-frequency (rf) driven APPJ device operated with helium feed gas and small admixtures of oxygen (up to 1%), generating a homogeneous glow-mode plasma at low gas temperatures, was investigated. Absolute densities of ozone, one of the most prominent ROS, were measured across the 11 mm wide discharge channel by means of broadband absorption spectroscopy using the Hartley band centred at λ = 255 nm. A two-beam setup with a reference beam in Mach-Zehnder configuration is employed for improved signal-to-noise ratio allowing high-sensitivity measurements in the investigated single-pass weak-absorbance regime. The results are correlated to gas temperature measurements, deduced from the rotational temperature of the N2 (C 3 {{{\\Pi }}}u+ \\to B 3 {{{\\Pi }}}g+, υ = 0 \\to 2) optical emission from introduced air impurities. The observed opposing trends of both quantities as a function of rf power input and oxygen admixture are analysed and explained in terms of a zero-dimensional plasma-chemical kinetics simulation. It is found that the gas temperature as well as the densities of O and O2(b{}1{{{Σ }}}g+) influence the absolute O3 densities when the rf power is varied.

A rack-mounted precision waveguide-below-cutoff attenuator with an absolute electronic readout

NASA Technical Reports Server (NTRS)

Cook, C. C.

1974-01-01

A coaxial precision waveguide-below-cutoff attenuator is described which uses an absolute (unambiguous) electronic digital readout of displacement in inches in addition to the usual gear driven mechanical counter-dial readout in decibels. The attenuator is rack-mountable and has the input and output RF connectors in a fixed position. The attenuation rate for 55, 50, and 30 MHz operation is given along with a discussion of sources of errors. In addition, information is included to aid the user in making adjustments on the attenuator should it be damaged or disassembled for any reason.

Active experiments in modifying spacecraft potential: Results from ATS-5 and ATS-6

NASA Technical Reports Server (NTRS)

Olsen, R. C.; Whipple, E. C.

1979-01-01

The processing of data from onboard spacecraft instruments are described. The modification of spacecraft potentials is reviewed. Analysis of this data yielded the following results: (1) electron emission (E approximately 10 electron-volts) did not perturb the status of a satellite at low potential the absolute value of phi approximately 50 volts by more than 50 volts (the ATS 5 low energy limit), (2) emission of a low energy plasma (E approximatey 10 volts) does not change low potentials (the absolute value of phi approximately 5 volts) by more than a few volts (ATS 6 low energy resolution), (3) when ATS 6 entered eclipse in the presence of a high energy plasma (10 keV), the neutralizer suppressed any rise in the absolute value of phi (within a few volts resolution), (4) when the electron emitter on ATS 5 operated, it served to discharge negative potentials from thousands to hundreds of volts, and (5) when the neutralizer on ATS 6 was operated, it served to discharge kilovolt potentials to below 50 volts. Low altitude (100 - 300 km) experiments with KV electron beams are studied. Differential charging was eliminated by the operation of the main thruster on ATS 6 clamped on the spacecraft at -5 volts.

Relationship between postoperative refractive outcomes and cataract density: multiple regression analysis.

PubMed

Ueda, Tetsuo; Ikeda, Hitoe; Ota, Takeo; Matsuura, Toyoaki; Hara, Yoshiaki

2010-05-01

To evaluate the relationship between cataract density and the deviation from the predicted refraction. Department of Ophthalmology, Nara Medical University, Kashihara, Japan. Axial length (AL) was measured in eyes with mainly nuclear cataract using partial coherence interferometry (IOLMaster). The postoperative AL was measured in pseudophakic mode. The AL difference was calculated by subtracting the postoperative AL from the preoperative AL. Cataract density was measured with the pupil dilated using anterior segment Scheimpflug imaging (EAS-1000). The predicted postoperative refraction was calculated using the SRK/T formula. The subjective refraction 3 months postoperatively was also measured. The mean absolute prediction error (MAE) (mean of absolute difference between predicted postoperative refraction and spherical equivalent of postoperative subjective refraction) was calculated. The relationship between the MAE and cataract density, age, preoperative visual acuity, anterior chamber depth, corneal radius of curvature, and AL difference was evaluated using multiple regression analysis. In the 96 eyes evaluated, the MAE was correlated with cataract density (r = 0.37, P = .001) and the AL difference (r = 0.34, P = .003) but not with the other parameters. The AL difference was correlated with cataract density (r = 0.53, P<.0001). The postoperative refractive outcome was affected by cataract density. This should be taken into consideration in eyes with a higher density cataract. (c) 2010 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

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

Chen, S. N.; Revet, G.; Fuchs, J.

Radiochromic films (RCF) are commonly used in dosimetry for a wide range of radiation sources (electrons, protons, and photons) for medical, industrial, and scientific applications. They are multi-layered, which includes plastic substrate layers and sensitive layers that incorporate a radiation-sensitive dye. Quantitative dose can be retrieved by digitizing the film, provided that a prior calibration exists. Here, to calibrate the newly developed EBT3 and HDv2 RCFs from Gafchromic™, we used the Stanford Medical LINAC to deposit in the films various doses of 10 MeV photons, and by scanning the films using three independent EPSON Precision 2450 scanners, three independent EPSONmore » V750 scanners, and two independent EPSON 11000XL scanners. The films were scanned in separate RGB channels, as well as in black and white, and film orientation was varied. We found that the green channel of the RGB scan and the grayscale channel are in fact quite consistent over the different models of the scanner, although this comes at the cost of a reduction in sensitivity (by a factor ∼2.5 compared to the red channel). To allow any user to extend the absolute calibration reported here to any other scanner, we furthermore provide a calibration curve of the EPSON 2450 scanner based on absolutely calibrated, commercially available, optical density filters.« less

VUV spectroscopy of OH and SO

NASA Astrophysics Data System (ADS)

Heays, Alan; de Oliveira, Nelson; Gans, Bérenger; Ito, Kenji; Nahon, Laurent; Douin, Stéphane; Boyé-Péronne, Séverine; Hickson, Kevin; Loison, Jean-Christophe; Lyons, James; Stark, Glenn

2018-06-01

Radicals are certainly important in the ISM and atmospheric chemical cycles but laboratory measurement of their photoabsorption and dissociation cross sections is a continuing challenge. In some cases, the detailed rovibrational structure within ultraviolet electronic transitions leads to interesting resonance or isotope effects in interstellar or atmospheric photodissociation but their measurement requires high spectral resolution. The latest generation in broadband high-resolution UV spectrometers at the SOLEIL synchrotron has been put to work studying the photoabsorption of radicals OH and SO. I will present the results of these studies.This unique UV/VUV Fourier-transform spectrometer is illuminated by a 3rd generation synchrotron and a column of radicals is maintained in a radio-frequency discharge [1]. Careful separation of precursor gases and contaminants is needed to distinguish the radical absorption, and a means of determining the absolute radical column density. In the case of OH, we measure the absolute absorption strength of the D-X transition, occasionally observed in the ISM and refine its rate of interstellar photodissociation [2]. For SO, we measure the absorption strengths and variable predissociation linewidths of the B-X transition, and investigate the possibility of isotope-dependent effects.[1] de Oliveira et al. (2016) J. Synchr. Rad. 23:887.[2] Heays et al. (2018) JQSRT 204:12.

The asymmetrical features in electron density during extreme solar minimum

NASA Astrophysics Data System (ADS)

Zhang, Xuemin; Shen, Xuhui; Liu, Jing; Yao, Lu; Yuan, Guiping; Huang, Jianping

2014-12-01

The variations of plasma density in topside ionosphere during 23rd/24th solar cycle minimum attract more attentions in recently years. In this analysis, we use the data of electron density (Ne) from DEMETER (Detection of Electromagnetic Emissions Transmitted from Earthquake Regions) satellite at the altitude of 660-710 km to investigate the solstitial and equinoctial asymmetry under geomagnetic coordinate system at LT (local time) 1030 and 2230 during 2005-2010, especially in solar minimum years of 2008-2009. The results reveal that ΔNe (December-June) is always positive over Southern Hemisphere and negative over northern part whatever at LT 1030 or 2230, only at 0-10°N the winter anomaly occurs with ΔNe (December-June) > 0, and its amplitude becomes smaller with the declining of solar flux from 2005 to 2009. The ΔNe between September and March is completely negative during 2005-2008, but in 2009, it turns to be positive at latitudes of 20°S-40°N at LT 1030 and 10°S-20°N at LT 2230. Furthermore, the solstitial and equinoctial asymmetry index (AI) are calculated and studied respectively, which all depends on local time, latitude and longitude. The notable differences occur at higher latitudes in solar minimum year of 2009 with those in 2005-2008. The equinoctial AI at LT 2230 is quite consistent with the variational trend of solar flux with the lowest absolute AI occurring in 2009, the extreme solar minimum, but the solstitial AI exhibits abnormal enhancement during 2008 and 2009 with bigger AI than those in 2005-2007. Compared with the neutral compositions at 500 km altitude, it illustrates that [O/N2] and [O] play some roles in daytime and nighttime asymmetry of Ne at topside ionosphere.

Finite-Larmor-radius effects on z-pinch stability

NASA Astrophysics Data System (ADS)

Scheffel, Jan; Faghihi, Mostafa

1989-06-01

The effect of finite Larmor radius (FLR) on the stability of m = 1 small-axial-wavelength kinks in a z-pinch with purely poloidal magnetic field is investigated. We use the incompressible FLR MHD model; a collisionless fluid model that consistently includes the relevant FLR terms due to ion gyroviscosity, Hall effect and electron diamagnetism. With FLR terms absent, the Kadomtsev criterion of ideal MHD, 2r dp/dr + m2B2/μ0 ≥ 0 predicts instability for internal modes unless the current density is singular at the centre of the pinch. The same result is obtained in the present model, with FLR terms absent. When the FLR terms are included, a normal-mode analysis of the linearized equations yields the following results. Marginally unstable (ideal) modes are stabilized by gyroviscosity. The Hall term has a damping (but not absolutely stabilizing) effect - in agreement with earlier work. On specifying a constant current and particle density equilibrium, the effect of electron diamagnetism vanishes. For a z-pinch with parameters relevant to the EXTRAP experiment, the m = 1 modes are then fully stabilized over the crosssection for wavelengths λ/a ≤ 1, where a denotes the pinch radius. As a general z-pinch result a critical line-density limit Nmax = 5 × 1018 m-1 is found, above which gyroviscous stabilization near the plasma boundary becomes insufficient. This limit corresponds to about five Larmor radii along the pinch radius. The result holds for wavelengths close to, or smaller than, the pinch radius and for realistic equilibrium profiles. This limit is far below the required limit for a reactor with contained alpha particles, which is in excess of 1020 m-1.

Absolute total and partial dissociative cross sections of pyrimidine at electron and proton intermediate impact velocities

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

Wolff, Wania, E-mail: wania@if.ufrj.br; Luna, Hugo; Sigaud, Lucas

Absolute total non-dissociative and partial dissociative cross sections of pyrimidine were measured for electron impact energies ranging from 70 to 400 eV and for proton impact energies from 125 up to 2500 keV. MOs ionization induced by coulomb interaction were studied by measuring both ionization and partial dissociative cross sections through time of flight mass spectrometry and by obtaining the branching ratios for fragment formation via a model calculation based on the Born approximation. The partial yields and the absolute cross sections measured as a function of the energy combined with the model calculation proved to be a useful toolmore » to determine the vacancy population of the valence MOs from which several sets of fragment ions are produced. It was also a key point to distinguish the dissociation regimes induced by both particles. A comparison with previous experimental results is also presented.« less

Dissociative-ionization cross sections for 12-keV-electron impact on CO{sub 2}

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

Bhatt, Pragya; Singh, Raj; Yadav, Namita

The dissociative ionization of a CO{sub 2} molecule is studied at an electron energy of 12 keV using the multiple ion coincidence imaging technique. The absolute partial ionization cross sections and the precursor-specific absolute partial ionization cross sections of resulting fragment ions are obtained and reported. It is found that {approx}75% of single ionization, 22% of double ionization, and {approx}2% of triple ionization of the parent molecule contribute to the total fragment ion yield; quadruple ionization of CO{sub 2} is found to make a negligibly small contribution. Furthermore, the absolute partial ionization cross sections for ion-pair and ion-triple formation aremore » measured for nine dissociative ionization channels of up to a quadruply ionized CO{sub 2} molecule. In addition, the branching ratios for single-ion, ion-pair, and ion-triple formation are also determined.« less

Spectral modeling of laser-produced underdense titanium plasmas

NASA Astrophysics Data System (ADS)

Chung, Hyun-Kyung; Back, Christina A.; Scott, Howard A.; Constantin, Carmen; Lee, Richard W.

2004-11-01

Experiments were performed at the NIKE laser to create underdense low-Z plasmas with a small amount of high-Z dopant in order to study non-LTE population kinetics. An absolutely calibrated spectra in 470-3000 eV was measured in time-resolved and time-averaged fashion from SiO2 aerogel target with 3% Ti dopant. K-shell Ti emission was observed as well as L-shell Ti emission. Time-resolved emission show that lower energy photons peak later than higher energy photons due to plasma cooling. In this work, we compare the measured spectra with non-LTE spectral calculations of titanium emission at relatively low temperatures < 1 keV and electron densities from 1e19 to 1e21 cm-3. A temperature diagnostics using the charge state distributions dominated by L-shell ions will be discussed.

Ceramics

NASA Astrophysics Data System (ADS)

Zhang, Bo; Chang, Aimin; Zhao, Qing; Ye, Haitao; Wu, Yiquan

2014-11-01

The microstructure and thermoelectric properties of Yb-doped Ca0.9- x Yb x La0.1 MnO3 (0 ≤ x ≤ 0.05) ceramics prepared by using the Pechini method derived powders have been investigated. X-ray diffraction analysis has shown that all samples exhibit single phase with orthorhombic perovskite structure. All ceramic samples possess high relative densities, ranging from 97.04% to 98.65%. The Seebeck coefficient is negative, indicating n-type conduction in all samples. The substitution of Yb for Ca leads to a marked decrease in the electrical resistivity, along with a moderate decrease in the absolute value of the Seebeck coefficient. The highest power factor is obtained for the sample with x = 0.05. The electrical conduction in these compounds is due to electrons hopping between Mn3+ and Mn4+, which is enhanced by increasing Yb content.

Photoionization and electron-impact ionization of Ar5+

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

Wang, J.C.; Lu, M.; Esteves, D.

2007-02-27

Absolute cross sections for photoionization andelectron-impact Photionization of Ar5+ have been measuredusing twodifferent interacting-beams setups. The spectra consist of measurementsof the yield of products dueto single ionization as a function ofelectron or photon energy. In addition, absolute photoionization andelectron-impact ionization cross sections were measured to normalize themeasured Ar6+ product-ion yield spectra. In the energy range from 90 to111 eV, both electron-impact ionization and photoionization of Ar5+aredominated by indirect 3s subshell excitation-autoionization. In theenergy range from 270 to 285 eV, resonances due to 2p-3dexcitation-autoionization are prominent in the photoionization spectrum.In the range from 225 to 335 eV, an enhancement due tomore » 2p-nl (n>2>excitations are evident in the electron-impactionization cross section.The electron and photon impact data show some features due to excitationof the same intermediate autoionizing states.« less

Comprehensive investigation of the electronic excitation of W(CO)6 by photoabsorption and theoretical analysis in the energy region from 3.9 to 10.8 eV.

PubMed

Mendes, Mónica; Regeta, Khrystyna; Ferreira da Silva, Filipe; Jones, Nykola C; Hoffmann, Søren Vrønning; García, Gustavo; Daniel, Chantal; Limão-Vieira, Paulo

2017-01-01

High-resolution vacuum ultraviolet photoabsorption measurements in the wavelength range of 115-320 nm (10.8-3.9 eV) have been performed together with comprehensive relativistic time-dependent density functional calculations (TDDFT) on the low-lying excited sates of tungsten hexacarbonyl, W(CO) 6 . The higher resolution obtained reveals previously unresolved spectral features of W(CO) 6 . The spectrum shows two higher-energy bands (in the energy ranges of 7.22-8.12 eV and 8.15-9.05 eV), one of them with clear vibrational structure, and a few lower-energy shoulders in addition to a couple of lower-energy metal-to-ligand charge-transfer (MLCT) bands reported in the literature before. Absolute photoabsorption cross sections are reported and, where possible, compared to previously published results. On the basis of this combined experimental/theoretical study the absorption spectrum of the complex has been totally re-assigned between 3.9 and 10.8 eV under the light of spin-orbit coupling (SOC) effects. The present comprehensive knowledge of the nature of the electronically excited states may be of relevance to estimate neutral dissociation cross sections of W(CO) 6 , a precursor molecule in focused electron beam induced deposition (FEBID) processes, from electron scattering measurements.

Comprehensive investigation of the electronic excitation of W(CO)6 by photoabsorption and theoretical analysis in the energy region from 3.9 to 10.8 eV

PubMed Central

Mendes, Mónica; Regeta, Khrystyna; Ferreira da Silva, Filipe; Jones, Nykola C; Hoffmann, Søren Vrønning; García, Gustavo

2017-01-01

High-resolution vacuum ultraviolet photoabsorption measurements in the wavelength range of 115–320 nm (10.8–3.9 eV) have been performed together with comprehensive relativistic time-dependent density functional calculations (TDDFT) on the low-lying excited sates of tungsten hexacarbonyl, W(CO)6. The higher resolution obtained reveals previously unresolved spectral features of W(CO)6. The spectrum shows two higher-energy bands (in the energy ranges of 7.22–8.12 eV and 8.15–9.05 eV), one of them with clear vibrational structure, and a few lower-energy shoulders in addition to a couple of lower-energy metal-to-ligand charge-transfer (MLCT) bands reported in the literature before. Absolute photoabsorption cross sections are reported and, where possible, compared to previously published results. On the basis of this combined experimental/theoretical study the absorption spectrum of the complex has been totally re-assigned between 3.9 and 10.8 eV under the light of spin–orbit coupling (SOC) effects. The present comprehensive knowledge of the nature of the electronically excited states may be of relevance to estimate neutral dissociation cross sections of W(CO)6, a precursor molecule in focused electron beam induced deposition (FEBID) processes, from electron scattering measurements. PMID:29114447

Electronic Position Sensor for Power Operated Accessory

DOEpatents

Haag, Ronald H.; Chia, Michael I.

2005-05-31

An electronic position sensor for use with a power operated vehicle accessory, such as a power liftgate. The position sensor includes an elongated resistive circuit that is mounted such that it is stationary and extends along the path of a track portion of the power operated accessory. The position sensor further includes a contact nub mounted to a link member that moves within the track portion such that the contact nub is slidingly biased against the elongated circuit. As the link member moves under the force of a motor-driven output gear, the contact nub slides along the surface of the resistive circuit, thereby affecting the overall resistance of the circuit. The position sensor uses the overall resistance to provide an electronic position signal to an ECU, wherein the signal is indicative of the absolute position of the power operated accessory. Accordingly, the electronic position sensor is capable of providing an electronic signal that enables the ECU to track the absolute position of the power operated accessory.

Multicomponent density functional theory embedding formulation.

PubMed

Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon

2016-07-28

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

Multicomponent density functional theory embedding formulation

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

Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density ismore » separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.« less

Ab initio simulation of changes in geometry, electronic structure, and Gibbs free energy caused by dehydration of hydrotalcites containing Cl⁻ and CO₃²⁻ counteranions.

PubMed

Costa, Deyse G; Rocha, Alexandre B; Souza, Wladmir F; Chiaro, Sandra Shirley X; Leitão, Alexandre A

2011-04-07

This ab initio study was performed to better understand the correlation between intercalated water molecules and layered double hydroxides (LDH), as well as the changes that occur by the dehydration process of Zn-Al hydrotalcite-like compounds containing Cl⁻ and CO₃²⁻ counterions. We have verified that the strong interaction among intercalated water molecules, cointercalated anions, and OH groups from hydroxyl layers is reflected in the thermal stability of these compounds. The Zn(2/3)Al(1/3)(OH)₂Cl(1/3)·2/3H₂O hydrotalcite loses all the intercalated water molecules around 125 °C, while the Zn(2/3)Al(1/3)(OH)₂(CO₃)(1/6)·4/6H₂O compound dehydrates at about 175 °C. These values are in good agreement with experimental data. The interlayer interactions were discussed on the basis of electron density difference analyses. Our calculation shows that the electron density in the interlayer region decreases during the dehydration process, inducing the migration of the Cl⁻ anion and the displacement of the hydroxyl layer from adjacent layers. Changes in these compound structures occur to recover part of the hydrogen bonds broken due to the removal of water molecules. It was observed that the chloride ion had initially a lower Löwdin charge (Cl(-0.43)), which has increased its absolute value (Cl(-0.58)) after the water molecules removal, while the charges on carbonate ions remain invariant, leading to the conclusion that the Cl⁻ anion can be more influenced by the amount of water molecules in the interlayer space than the CO₃²⁻ anion in hydrotalcite-like compounds.

A formulation of tissue- and water-equivalent materials using the stoichiometric analysis method for CT-number calibration in radiotherapy treatment planning.

PubMed

Yohannes, Indra; Kolditz, Daniel; Langner, Oliver; Kalender, Willi A

2012-03-07

Tissue- and water-equivalent materials (TEMs) are widely used in quality assurance and calibration procedures, both in radiodiagnostics and radiotherapy. In radiotherapy, particularly, the TEMs are often used for computed tomography (CT) number calibration in treatment planning systems. However, currently available TEMs may not be very accurate in the determination of the calibration curves due to their limitation in mimicking radiation characteristics of the corresponding real tissues in both low- and high-energy ranges. Therefore, we are proposing a new formulation of TEMs using a stoichiometric analysis method to obtain TEMs for the calibration purposes. We combined the stoichiometric calibration and the basic data method to compose base materials to develop TEMs matching standard real tissues from ICRU Report 44 and 46. First, the CT numbers of six materials with known elemental compositions were measured to get constants for the stoichiometric calibration. The results of the stoichiometric calibration were used together with the basic data method to formulate new TEMs. These new TEMs were scanned to validate their CT numbers. The electron density and the stopping power calibration curves were also generated. The absolute differences of the measured CT numbers of the new TEMs were less than 4 HU for the soft tissues and less than 22 HU for the bone compared to the ICRU real tissues. Furthermore, the calculated relative electron density and electron and proton stopping powers of the new TEMs differed by less than 2% from the corresponding ICRU real tissues. The new TEMs which were formulated using the proposed technique increase the simplicity of the calibration process and preserve the accuracy of the stoichiometric calibration simultaneously.

Normal and abnormal evolution of argon metastable density in high-density plasmas

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

Seo, B. H.; Kim, J. H., E-mail: jhkim86@kriss.re.kr; You, S. J., E-mail: sjyou@cnu.ac.kr

2015-05-15

A controversial problem on the evolution of Ar metastable density as a function of electron density (increasing trend versus decreasing trend) was resolved by discovering the anomalous evolution of the argon metastable density with increasing electron density (discharge power), including both trends of the metastable density [Daltrini et al., Appl. Phys. Lett. 92, 061504 (2008)]. Later, by virtue of an adequate physical explanation based on a simple global model, both evolutions of the metastable density were comprehensively understood as part of the abnormal evolution occurring at low- and high-density regimes, respectively, and thus the physics behind the metastable evolution hasmore » seemed to be clearly disclosed. In this study, however, a remarkable result for the metastable density behavior with increasing electron density was observed: even in the same electron density regime, there are both normal and abnormal evolutions of metastable-state density with electron density depending on the measurement position: The metastable density increases with increasing electron density at a position far from the inductively coupled plasma antenna but decreases at a position close to the antenna. The effect of electron temperature, which is spatially nonuniform in the plasma, on the electron population and depopulation processes of Argon metastable atoms with increasing electron density is a clue to understanding the results. The calculated results of the global model, including multistep ionization for the argon metastable state and measured electron temperature, are in a good agreement with the experimental results.« less

K- and L-edge X-ray absorption spectrum calculations of closed-shell carbon, silicon, germanium, and sulfur compounds using damped four-component density functional response theory.

PubMed

Fransson, Thomas; Burdakova, Daria; Norman, Patrick

2016-05-21

X-ray absorption spectra of carbon, silicon, germanium, and sulfur compounds have been investigated by means of damped four-component density functional response theory. It is demonstrated that a reliable description of relativistic effects is obtained at both K- and L-edges. Notably, an excellent agreement with experimental results is obtained for L2,3-spectra-with spin-orbit effects well accounted for-also in cases when the experimental intensity ratio deviates from the statistical one of 2 : 1. The theoretical results are consistent with calculations using standard response theory as well as recently reported real-time propagation methods in time-dependent density functional theory, and the virtues of different approaches are discussed. As compared to silane and silicon tetrachloride, an anomalous error in the absolute energy is reported for the L2,3-spectrum of silicon tetrafluoride, amounting to an additional spectral shift of ∼1 eV. This anomaly is also observed for other exchange-correlation functionals, but it is seen neither at other silicon edges nor at the carbon K-edge of fluorine derivatives of ethene. Considering the series of molecules SiH4-XFX with X = 1, 2, 3, 4, a gradual divergence from interpolated experimental ionization potentials is observed at the level of Kohn-Sham density functional theory (DFT), and to a smaller extent with the use of Hartree-Fock. This anomalous error is thus attributed partly to difficulties in correctly emulating the electronic structure effects imposed by the very electronegative fluorines, and partly due to inconsistencies in the spurious electron self-repulsion in DFT. Substitution with one, or possibly two, fluorine atoms is estimated to yield small enough errors to allow for reliable interpretations and predictions of L2,3-spectra of more complex and extended silicon-based systems.

Absolute cross section for low-energy-electron damage to condensed macromolecules: A case study of DNA

PubMed Central

Rezaee, Mohammad; Cloutier, Pierre; Bass, Andrew D.; Michaud, Marc; Hunting, Darel J.; Sanche, Léon

2013-01-01

Cross sections (CSs) for the interaction of low-energy electrons (LEE) with condensed macromolecules are essential parameters for accurate modeling of radiation-induced molecular decomposition and chemical synthesis. Electron irradiation of dry nanometer-scale macromolecular solid films has often been employed to measure CSs and other quantitative parameters for LEE interactions. Since such films have thicknesses comparable with electron thermalization distances, energy deposition varies throughout the film. Moreover, charge accumulation occurring inside the films shields a proportion of the macromolecules from electron irradiation. Such effects complicate the quantitative comparison of the CSs obtained in films of different thicknesses and limit the applicability of such measurements. Here, we develop a simple mathematical model, termed the molecular survival model, that employs a CS for a particular damage process together with an attenuation length related to the total CS, to investigate how a measured CS might be expected to vary with experimental conditions. As a case study, we measure the absolute CS for the formation of DNA strand breaks (SBs) by electron irradiation at 10 and 100 eV of lyophilized plasmid DNA films with thicknesses between 10 and 30 nm. The measurements are shown to depend strongly on the thickness and charging condition of the nanometer-scale films. Such behaviors are in accord with the model and support its validity. Via this analysis, the CS obtained for SB damage is nearly independent of film thickness and charging effects. In principle, this model can be adapted to provide absolute CSs for electron-induced damage or reactions occurring in other molecular solids across a wider range of experimental conditions. PMID:23030950

Low lymphatic vessel density associates with chronic rhinosinusitis with nasal polyps.

PubMed

Luukkainen, A; Seppälä, M; Renkonen, J; Renkonen, R; Hagstrő M, J; Huhtala, H; Rautiainen, M; Myller, J; Paavonen, T; Ranta, A; Torkkeli, T; Toppila-Salmi, S

2017-06-01

Chronic rhinosinusitis with and without nasal polyps (CRSwNP and CRSsNP) and antrochoanal polyps (ACP) are different upper airway inflammation phenotypes with different pathomechanisms. In order to understand the development of tissue edema, the present study aimed to evaluate lymphatic vessel density in CRSsNP, CRSwNP and ACP. 120 retrospective nasal and maxillary sinus specimens were stained immunohistochemically with a von Willebrand factor polyclonal antibody recognizing vascular and lymphatic endothelium, and with a podoplanin monoclonal antibody recognizing lymphatic endothelium. Vessels were studied by microscopy in a blinded fashion, and the vessel density and the relative density of lymphatic vessels were calculated. Patient characteristic factors and follow-up data of in average 9 years were collected from patient records. In the nasal cavity, the low absolute and relative density of vessels and of lymphatic vessels was associated with CRSwNP and ACP tissues compared to control inferior turbinate. This was observed also in the inflammatory hotspot area. In the maxillary sinus, lower absolute and relative density of lymphatic vessels associated with the CRSwNP phenotype. High lymphatic vessel density in polyp tissue associated with the need for revision CRS-surgery. As a conclusion, low density of lymphatic vessels distinguished patients with CRSwNP not only in the hotspot area of polyp tissue, but also in maxillary sinus mucosa. Yet, higher lymphatic vessel density seems to associate with polyp recurrence. Further studies are still needed to explore if formation of nasal polyps could be diminished by intranasal therapeutics affecting lymphangiogenesis.

The relationship between bone mineral density and mammographic density in Korean women: the Healthy Twin study.

PubMed

Sung, Joohon; Song, Yun-Mi; Stone, Jennifer; Lee, Kayoung

2011-09-01

Mammographic density is one of the strong risk factors for breast cancer. A potential mechanism for this association is that cumulative exposure to mammographic density may reflect cumulative exposure to hormones that stimulate cell division in breast stroma and epithelium, which may have corresponding effects on breast cancer development. Bone mineral density (BMD), a marker of lifetime estrogen exposure, has been found to be associated with breast cancer. We examined the association between BMD and mammographic density in a Korean population. Study subjects were 730 Korean women selected from the Healthy Twin study. BMD (g/cm(2)) was measured with dual-energy X-ray absorptiometry. Mammographic density was measured from digital mammograms using a computer-assisted thresholding method. Linear mixed model considering familial correlations and a wide range of covariates was used for analyses. Quantitative genetic analysis was completed using SOLAR. In premenopausal women, positive associations existed between absolute dense area and BMD at ribs, pelvis, and legs, and between percent dense area and BMD at pelvis and legs. However, in postmenopausal women, there was no association between BMD at any site and mammographic density measures. An evaluation of additive genetic cross-trait correlation showed that absolute dense area had a weak-positive additive genetic cross-trait correlation with BMD at ribs and spines after full adjustment of covariates. This finding suggests that the association between mammographic density and breast cancer could, at least in part, be attributable to an estrogen-related hormonal mechanism.

Mean wind speed below building height in residential neighborhoods with different tree densities

Treesearch

G.M. Heisler

1990-01-01

There is little available knowledge of the absolute or relative effects of trees and buildings on wind at or below building height in residential neighborhoods. In this study, mean wind speed was measured at a height of 6.6 ft (2 m) in neighborhoods of single-family houses. BuIlding densities ranged between 6% and 12% of the land ares, and tree-cover densities were...

OH radical production in an atmospheric pressure surface micro-discharge array

NASA Astrophysics Data System (ADS)

Li, D.; Nikiforov, A.; Britun, N.; Snyders, R.; Kong, M. G.; Leys, C.

2016-11-01

The generation of OH radicals from an array of surface micro-discharges working in atmospheric pressure He/Ar/H2O mixtures is investigated. The absolute OH density and its temporal-and-spatial dynamics are detected by UV broadband absorption spectroscopy (UV-BAS) and laser-induced fluorescence (LIF) spectroscopy. The measured absolute density of OH(X) state is about 1021 m-3 in Ar/H2O mixture reaching a peak at 0.05% of H2O. In the case of He/H2O mixtures however, the peaking at ~1019 m-3 is approximately two orders of magnitude lower and decreases monotonously with increasing H2O content. From a control standpoint, the ratio of the Ar/He mixture may be adjusted to tune the OH density over two orders of magnitude and to modulate the H2O content dependence of the OH density. The capability of modulating the OH radical production over a large density range is of practical interest for many applications such as atmospheric chemistry and biochemistry. With the array of atmospheric micro-discharges sustained over a large electrode area, a uniform distribution of its OH density can be achieved in a plane parallel to the electrodes thus enabling spatially controlled surface treatment of large samples.

Electron line shape and transmission function of the KATRIN monitor spectrometer

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

Slezák, M.

Knowledge of the neutrino mass is of particular interest in modern neutrino physics. Besides the neutrinoless double beta decay and cosmological observation information about the neutrino mass is obtained from single beta decay by observing the shape of the electron spectrum near the endpoint. The KATRIN β decay experiment aims to push the limit on the effective electron antineutrino mass down to 0.2 eV/c{sup 2}. To reach this sensitivity several systematic effects have to be under control. One of them is the fluctuations of the absolute energy scale, which therefore has to be continuously monitored at very high precision. Thismore » paper shortly describes KATRIN, the technique for continuous monitoring of the absolute energy scale and recent improvements in analysis of the monitoring data.« less

Registration of clinical volumes to beams-eye-view images for real-time tracking

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

Bryant, Jonathan H.; Rottmann, Joerg; Lewis, John H.

2014-12-15

Purpose: The authors combine the registration of 2D beam’s eye view (BEV) images and 3D planning computed tomography (CT) images, with relative, markerless tumor tracking to provide automatic absolute tracking of physician defined volumes such as the gross tumor volume (GTV). Methods: During treatment of lung SBRT cases, BEV images were continuously acquired with an electronic portal imaging device (EPID) operating in cine mode. For absolute registration of physician-defined volumes, an intensity based 2D/3D registration to the planning CT was performed using the end-of-exhale (EoE) phase of the four dimensional computed tomography (4DCT). The volume was converted from Hounsfield unitsmore » into electron density by a calibration curve and digitally reconstructed radiographs (DRRs) were generated for each beam geometry. Using normalized cross correlation between the DRR and an EoE BEV image, the best in-plane rigid transformation was found. The transformation was applied to physician-defined contours in the planning CT, mapping them into the EPID image domain. A robust multiregion method of relative markerless lung tumor tracking quantified deviations from the EoE position. Results: The success of 2D/3D registration was demonstrated at the EoE breathing phase. By registering at this phase and then employing a separate technique for relative tracking, the authors are able to successfully track target volumes in the BEV images throughout the entire treatment delivery. Conclusions: Through the combination of EPID/4DCT registration and relative tracking, a necessary step toward the clinical implementation of BEV tracking has been completed. The knowledge of tumor volumes relative to the treatment field is important for future applications like real-time motion management, adaptive radiotherapy, and delivered dose calculations.« less

In vivo dosimetry and shielding disk alignment verification by EBT3 GAFCHROMIC film in breast IOERT treatment.

PubMed

Severgnini, Mara; de Denaro, Mario; Bortul, Marina; Vidali, Cristiana; Beorchia, Aulo

2014-01-08

Intraoperative electron radiation therapy (IOERT) cannot usually benefit, as conventional external radiotherapy, from software systems of treatment planning based on computed tomography and from common dose verify procedures. For this reason, in vivo film dosimetry (IVFD) proves to be an effective methodology to evaluate the actual radiation dose delivered to the target. A practical method for IVFD during breast IOERT was carried out to improve information on the dose actually delivered to the tumor target and on the alignment of the shielding disk with respect to the electron beam. Two EBT3 GAFCHROMIC films have been positioned on the two sides of the shielding disk in order to obtain the dose maps at the target and beyond the disk. Moreover the postprocessing analysis of the dose distribution measured on the films provides a quantitative estimate of the misalignment between the collimator and the disk. EBT3 radiochromic films have been demonstrated to be suitable dosimeters for IVD due to their linear dose-optical density response in a narrow range around the prescribed dose, as well as their capability to be fixed to the shielding disk without giving any distortion in the dose distribution. Off-line analysis of the radiochromic film allowed absolute dose measurements and this is indeed a very important verification of the correct exposure to the target organ, as well as an estimate of the dose to the healthy tissue underlying the shielding. These dose maps allow surgeons and radiation oncologists to take advantage of qualitative and quantitative feedback for setting more accurate treatment strategies and further optimized procedures. The proper alignment using elastic bands has improved the absolute dose accuracy and the collimator disk alignment by more than 50%.

In vivo dosimetry and shielding disk alignment verification by EBT3 GAFCHROMIC film in breast IOERT treatment

PubMed Central

de Denaro, Mario; Bortul, Marina; Vidali, Cristiana; Beorchia, Aulo

2014-01-01

Intraoperative electron radiation therapy (IOERT) cannot usually benefit, as conventional external radiotherapy, from software systems of treatment planning based on computed tomography and from common dose verify procedures. For this reason, in vivo film dosimetry (IVFD) proves to be an effective methodology to evaluate the actual radiation dose delivered to the target. A practical method for IVFD during breast IOERT was carried out to improve information on the dose actually delivered to the tumor target and on the alignment of the shielding disk with respect to the electron beam. Two EBT3 GAFCHROMIC films have been positioned on the two sides of the shielding disk in order to obtain the dose maps at the target and beyond the disk. Moreover the postprocessing analysis of the dose distribution measured on the films provides a quantitative estimate of the misalignment between the collimator and the disk. EBT3 radiochromic films have been demonstrated to be suitable dosimeters for IVD due to their linear dose‐optical density response in a narrow range around the prescribed dose, as well as their capability to be fixed to the shielding disk without giving any distortion in the dose distribution. Off‐line analysis of the radiochromic film allowed absolute dose measurements and this is indeed a very important verification of the correct exposure to the target organ, as well as an estimate of the dose to the healthy tissue underlying the shielding. These dose maps allow surgeons and radiation oncologists to take advantage of qualitative and quantitative feedback for setting more accurate treatment strategies and further optimized procedures. The proper alignment using elastic bands has improved the absolute dose accuracy and the collimator disk alignment by more than 50%. PACS number: 87.55.kh

Determination and error analysis of emittance and spectral emittance measurements by remote sensing

NASA Technical Reports Server (NTRS)

Dejesusparada, N. (Principal Investigator); Kumar, R.

1977-01-01

The author has identified the following significant results. From the theory of remote sensing of surface temperatures, an equation of the upper bound of absolute error of emittance was determined. It showed that the absolute error decreased with an increase in contact temperature, whereas, it increased with an increase in environmental integrated radiant flux density. Change in emittance had little effect on the absolute error. A plot of the difference between temperature and band radiance temperature vs. emittance was provided for the wavelength intervals: 4.5 to 5.5 microns, 8 to 13.5 microns, and 10.2 to 12.5 microns.

Production of bare argon, manganese, iron and nickel nuclei in the Dresden EBIT

NASA Astrophysics Data System (ADS)

Kentsch, U.; Zschornack, G.; Großmann, F.; Ovsyannikov, V. P.; Ullmann, F.; Fritzsche, S.; Surzhykov, A.

2002-02-01

The production of highly charged argon, manganese, iron and nickel ions in a room-temperature electron beam ion trap (EBIT), the Dresden EBIT, has been investigated by means of energy dispersive X-ray spectroscopy of the direct excitation (DE) and radiative recombination (RR) processes. To derive the charge state distributions of the ions in the trap, direct excitation and radiative recombination cross-sections were calculated at electron energies of 8 and 14.4 keV. Based on these theoretical cross-sections and the measured X-ray spectra, the ion densities and the absolute number of ions, which are trapped in the electron beam, are determined for argon, manganese, iron and nickel. Emphasis has been paid to the highly charged ions, including the helium-like and hydrogen-like ions and bare nuclei. In the case of iron we also determined the contributions from lower ionization stages from DE transition lines. It is shown, that in the Dresden EBIT elements at least up to nickel can be fully ionized. Beside energy dispersive spectroscopy it is shown for iron by wavelength dispersive X-ray spectroscopy that with a comparably high gas pressure in the order of 10 -8 mbar carbon-, boron-, beryllium-, lithium- and helium-like iron ions can be produced.

Optical spectroscopy shows that the normal state of URu2Si2 is an anomalous Fermi liquid.

PubMed

Nagel, Urmas; Uleksin, Taaniel; Rõõm, Toomas; Lobo, Ricardo P S M; Lejay, Pascal; Homes, Christopher C; Hall, Jesse S; Kinross, Alison W; Purdy, Sarah K; Munsie, Tim; Williams, Travis J; Luke, Graeme M; Timusk, Thomas

2012-11-20

Fermi showed that, as a result of their quantum nature, electrons form a gas of particles whose temperature and density follow the so-called Fermi distribution. As shown by Landau, in a metal the electrons continue to act like free quantum mechanical particles with enhanced masses, despite their strong Coulomb interaction with each other and the positive background ions. This state of matter, the Landau-Fermi liquid, is recognized experimentally by an electrical resistivity that is proportional to the square of the absolute temperature plus a term proportional to the square of the frequency of the applied field. Calculations show that, if electron-electron scattering dominates the resistivity in a Landau-Fermi liquid, the ratio of the two terms, b, has the universal value of b = 4. We find that in the normal state of the heavy Fermion metal URu(2)Si(2), instead of the Fermi liquid value of 4, the coefficient b = 1 ± 0.1. This unexpected result implies that the electrons in this material are experiencing a unique scattering process. This scattering is intrinsic and we suggest that the uranium f electrons do not hybridize to form a coherent Fermi liquid but instead act like a dense array of elastic impurities, interacting incoherently with the charge carriers. This behavior is not restricted to URu(2)Si(2). Fermi liquid-like states with b ≠ 4 have been observed in a number of disparate systems, but the significance of this result has not been recognized.

Optical spectroscopy shows that the normal state of URu2Si2 is an anomalous Fermi liquid

PubMed Central

Nagel, Urmas; Uleksin, Taaniel; Rõõm, Toomas; Lobo, Ricardo P. S. M.; Lejay, Pascal; Homes, Christopher C.; Hall, Jesse S.; Kinross, Alison W.; Purdy, Sarah K.; Munsie, Tim; Williams, Travis J.; Luke, Graeme M.; Timusk, Thomas

2012-01-01

Fermi showed that, as a result of their quantum nature, electrons form a gas of particles whose temperature and density follow the so-called Fermi distribution. As shown by Landau, in a metal the electrons continue to act like free quantum mechanical particles with enhanced masses, despite their strong Coulomb interaction with each other and the positive background ions. This state of matter, the Landau–Fermi liquid, is recognized experimentally by an electrical resistivity that is proportional to the square of the absolute temperature plus a term proportional to the square of the frequency of the applied field. Calculations show that, if electron-electron scattering dominates the resistivity in a Landau–Fermi liquid, the ratio of the two terms, b, has the universal value of b = 4. We find that in the normal state of the heavy Fermion metal URu2Si2, instead of the Fermi liquid value of 4, the coefficient b = 1 ± 0.1. This unexpected result implies that the electrons in this material are experiencing a unique scattering process. This scattering is intrinsic and we suggest that the uranium f electrons do not hybridize to form a coherent Fermi liquid but instead act like a dense array of elastic impurities, interacting incoherently with the charge carriers. This behavior is not restricted to URu2Si2. Fermi liquid-like states with b ≠ 4 have been observed in a number of disparate systems, but the significance of this result has not been recognized. PMID:23115333

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

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

Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense; Olsen, Jógvan Magnus Haugaard

2015-03-21

We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linearmore » response have been implemented in a development version of DALTON. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.« less

Syntheses, X-ray structures, solid state high-field electron paramagnetic resonance, and density-functional theory investigations on chloro and aqua Mn(II) mononuclear complexes with amino-pyridine pentadentate ligands.

PubMed

Hureau, Christelle; Groni, Sihem; Guillot, Régis; Blondin, Geneviève; Duboc, Carole; Anxolabéhère-Mallart, Elodie

2008-10-20

The two pentadentate amino-pyridine ligands L5(2) and L5(3) (L5(2) and L5(3) stand for the N-methyl-N,N',N'-tris(2-pyridylmethyl)ethane-1,2-diamine and the N-methyl-N,N',N'-tris(2-pyridylmethyl)propane-1,3-diamine, respectively) were used to synthesize four mononuclear Mn(II) complexes, namely [(L5(2))MnCl](PF6) (1(PF6)), [(L5(3))MnCl](PF6) (2(PF6)), [(L5(2))Mn(OH2)](BPh4)2 (3(BPh4)2), and [(L5(3))Mn(OH2)](BPh4)2 (4(BPh4)2). The X-ray diffraction studies revealed different configurations for the ligand L5(n) (n = 2, 3) depending on the sixth exogenous ligand and/or the counterion. Solid state high-field electron paramagnetic resonance spectra were recorded on complexes 1-4 as on previously described mononuclear Mn(II) systems with tetra- or hexadentate amino-pyridine ligands. Positive and negative axial zero-field splitting (ZFS) parameters D were determined whose absolute values ranged from 0.090 to 0.180 cm(-1). Density-functional theory calculations were performed unraveling that, in contrast with chloro systems, the spin-spin and spin-orbit coupling contributions to the D-parameter are comparable for mixed N,O-coordination sphere complexes.

Behavior of Excited Argon Atoms in Inductively Driven Plasmas

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

HEBNER,GREGORY A.; MILLER,PAUL A.

1999-12-07

Laser induced fluorescence has been used to measure the spatial distribution of the two lowest energy argon excited states, 1s{sub 5} and 1s{sub 4}, in inductively driven plasmas containing argon, chlorine and boron trichloride. The behavior of the two energy levels with plasma conditions was significantly different, probably because the 1s{sub 5} level is metastable and the 1s{sub 4} level is radiatively coupled to the ground state but is radiation trapped. The argon data is compared with a global model to identify the relative importance of processes such as electron collisional mixing and radiation trapping. The trends in the datamore » suggest that both processes play a major role in determining the excited state density. At lower rfpower and pressure, excited state spatial distributions in pure argon were peaked in the center of the discharge, with an approximately Gaussian profile. However, for the highest rfpowers and pressures investigated, the spatial distributions tended to flatten in the center of the discharge while the density at the edge of the discharge was unaffected. The spatially resolved excited state density measurements were combined with previous line integrated measurements in the same discharge geometry to derive spatially resolved, absolute densities of the 1s{sub 5} and 1s{sub 4} argon excited states and gas temperature spatial distributions. Fluorescence lifetime was a strong fi.mction of the rf power, pressure, argon fraction and spatial location. Increasing the power or pressure resulted in a factor of two decrease in the fluorescence lifetime while adding Cl{sub 2} or BCl{sub 3} increased the fluorescence lifetime. Excited state quenching rates are derived from the data. When Cl{sub 2} or BCl{sub 3} was added to the plasma, the maximum argon metastable density depended on the gas and ratio. When chlorine was added to the argon plasma, the spatial density profiles were independent of chlorine fraction. While it is energetically possible for argon excited states to dissociate some of the molecular species present in this discharge, it does not appear to be a significant source of dissociation. The major source of interaction between the argon and the molecular species BCl{sub 3} and Cl{sub 2} appears to be through modification of the electron density.« less

Electron Scattering and Doping Mechanisms in Solid-Phase-Crystallized In2O3:H Prepared by Atomic Layer Deposition.

PubMed

Macco, Bart; Knoops, Harm C M; Kessels, Wilhelmus M M

2015-08-05

Hydrogen-doped indium oxide (In2O3:H) has recently emerged as an enabling transparent conductive oxide for solar cells, in particular for silicon heterojunction solar cells because its high electron mobility (>100 cm(2)/(V s)) allows for a simultaneously high electrical conductivity and optical transparency. Here, we report on high-quality In2O3:H prepared by a low-temperature atomic layer deposition (ALD) process and present insights into the doping mechanism and the electron scattering processes that limit the carrier mobility in such films. The process consists of ALD of amorphous In2O3:H at 100 °C and subsequent solid-phase crystallization at 150-200 °C to obtain large-grained polycrystalline In2O3:H films. The changes in optoelectronic properties upon crystallization have been monitored both electrically by Hall measurements and optically by analysis of the Drude response. After crystallization, an excellent carrier mobility of 128 ± 4 cm(2)/(V s) can be obtained at a carrier density of 1.8 × 10(20) cm(-3), irrespective of the annealing temperature. Temperature-dependent Hall measurements have revealed that electron scattering is dominated by unavoidable phonon and ionized impurity scattering from singly charged H-donors. Extrinsic defect scattering related to material quality such as grain boundary and neutral impurity scattering was found to be negligible in crystallized films indicating that the carrier mobility is maximized. Furthermore, by comparison of the absolute H-concentration and the carrier density in crystallized films, it is deduced that <4% of the incorporated H is an active dopant in crystallized films. Therefore, it can be concluded that inactive H atoms do not (significantly) contribute to defect scattering, which potentially explains why In2O3:H films are capable of achieving a much higher carrier mobility than conventional In2O3:Sn (ITO).

Ultra-processed foods, protein leverage and energy intake in the USA.

PubMed

Martínez Steele, Euridice; Raubenheimer, David; Simpson, Stephen J; Baraldi, Larissa Galastri; Monteiro, Carlos A

2018-01-01

Experimental studies have shown that human macronutrient regulation minimizes variation in absolute protein intake and consequently energy intake varies passively with dietary protein density ('protein leverage'). According to the 'protein leverage hypothesis' (PLH), protein leverage interacts with a reduction in dietary protein density to drive energy overconsumption and obesity. Worldwide increase in consumption of ultra-processed foods (UPF) has been hypothesized to be an important determinant of dietary protein dilution, and consequently an ecological driving force of energy overconsumption and the obesity pandemic. The present study examined the relationships between dietary contribution of UPF, dietary proportional protein content and the absolute intakes of protein and energy. National representative cross-sectional study. National Health and Nutrition Examination Survey 2009-2010. Participants (n 9042) aged ≥2 years with at least one day of 24 h dietary recall data. We found a strong inverse relationship between consumption of UPF and dietary protein density, with mean protein content dropping from 18·2 to 13·3 % between the lowest and highest quintiles of dietary contribution of UPF. Consistent with the PLH, increase in the dietary contribution of UPF (previously shown to be inversely associated with protein density) was also associated with a rise in total energy intake, while absolute protein intake remained relatively constant. The protein-diluting effect of UPF might be one mechanism accounting for their association with excess energy intake. Reducing UPF contribution in the US diet may be an effective way to increase its dietary protein concentration and prevent excessive energy intake.

Simulated cosmic microwave background maps at 0.5 deg resolution: Unresolved features

NASA Technical Reports Server (NTRS)

Kogut, A.; Hinshaw, G.; Bennett, C. L.

1995-01-01

High-contrast peaks in the cosmic microwave background (CMB) anisotropy can appear as unresolved sources to observers. We fit simluated CMB maps generated with a cold dark matter model to a set of unresolved features at instrumental resolution 0.5 deg-1.5 deg to derive the integral number density per steradian n (greater than absolute value of T) of features brighter than threshold temperature absolute value of T and compare the results to recent experiments. A typical medium-scale experiment observing 0.001 sr at 0.5 deg resolution would expect to observe one feature brighter than 85 micro-K after convolution with the beam profile, with less than 5% probability to observe a source brighter than 150 micro-K. Increasing the power-law index of primordial density perturbations n from 1 to 1.5 raises these temperature limits absolute value of T by a factor of 2. The MSAM features are in agreement with standard cold dark matter models and are not necessarily evidence for processes beyond the standard model.

Electron temperatures within magnetic clouds between 2 and 4 AU: Voyager 2 observations

NASA Astrophysics Data System (ADS)

Sittler, E. C.; Burlaga, L. F.

1998-08-01

We have performed an analysis of Voyager 2 plasma electron observations within magnetic clouds between 2 and 4 AU identified by Burlaga and Behannon [1982]. The analysis has been confined to three of the magnetic clouds identified by Burlaga and Behannon that had high-quality data. The general properties of the plasma electrons within a magnetic cloud are that (1) the moment electron temperature anticorrelates with the electron density within the cloud, (2) the ratio Te/Tp tends to be >1, and (3) on average, Te/Tp~7.0. All three results are consistent with previous electron observations within magnetic clouds. Detailed analyses of the core and halo populations within the magnetic clouds show no evidence of either an anticorrelation between the core temperature TC and the electron density Ne or an anticorrelation between the halo temperature TH and the electron density. Within the magnetic clouds the halo component can contribute more than 50% of the electron pressure. The anticorrelation of Te relative to Ne can be traced to the density of the halo component relative to the density of the core component. The core electrons dominate the electron density. When the density goes up, the halo electrons contribute less to the electron pressure, so we get a lower Te. When the electron density goes down, the halo electrons contribute more to the electron pressure, and Te goes up. We find a relation between the electron pressure and density of the form Pe=αNeγ with γ~0.5.

Modeling of anomalous electron mobility in Hall thrusters

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

Koo, Justin W.; Boyd, Iain D.

Accurate modeling of the anomalous electron mobility is absolutely critical for successful simulation of Hall thrusters. In this work, existing computational models for the anomalous electron mobility are used to simulate the UM/AFRL P5 Hall thruster (a 5 kW laboratory model) in a two-dimensional axisymmetric hybrid particle-in-cell Monte Carlo collision code. Comparison to experimental results indicates that, while these computational models can be tuned to reproduce the correct thrust or discharge current, it is very difficult to match all integrated performance parameters (thrust, power, discharge current, etc.) simultaneously. Furthermore, multiple configurations of these computational models can produce reasonable integrated performancemore » parameters. A semiempirical electron mobility profile is constructed from a combination of internal experimental data and modeling assumptions. This semiempirical electron mobility profile is used in the code and results in more accurate simulation of both the integrated performance parameters and the mean potential profile of the thruster. Results indicate that the anomalous electron mobility, while absolutely necessary in the near-field region, provides a substantially smaller contribution to the total electron mobility in the high Hall current region near the thruster exit plane.« less

The trading time risks of stock investment in stock price drop

NASA Astrophysics Data System (ADS)

Li, Jiang-Cheng; Tang, Nian-Sheng; Mei, Dong-Cheng; Li, Yun-Xian; Zhang, Wan

2016-11-01

This article investigates the trading time risk (TTR) of stock investment in the case of stock price drop of Dow Jones Industrial Average (ˆDJI) and Hushen300 data (CSI300), respectively. The escape time of stock price from the maximum to minimum in a data window length (DWL) is employed to measure the absolute TTR, the ratio of the escape time to data window length is defined as the relative TTR. Empirical probability density functions of the absolute and relative TTRs for the ˆDJI and CSI300 data evidence that (i) whenever the DWL increases, the absolute TTR increases, the relative TTR decreases otherwise; (ii) there is the monotonicity (or non-monotonicity) for the stability of the absolute (or relative) TTR; (iii) there is a peak distribution for shorter trading days and a two-peak distribution for longer trading days for the PDF of ratio; (iv) the trading days play an opposite role on the absolute (or relative) TTR and its stability between ˆDJI and CSI300 data.

Fingerprint-Based Structure Retrieval Using Electron Density

PubMed Central

Yin, Shuangye; Dokholyan, Nikolay V.

2010-01-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. PMID:21287628

Fingerprint-based structure retrieval using electron density.

PubMed

Yin, Shuangye; Dokholyan, Nikolay V

2011-03-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

The electronic, 'paperless' medical office; has it arrived?

PubMed

Gates, P; Urquhart, J

2007-02-01

Modern information technology offers efficiencies in medical practice, with a reduction in secretarial time in maintaining, filing and retrieving the paper medical record. Electronic requesting of investigations allows tracking of outstanding results. Less storage space is required and telephone calls from pharmacies, pathology and medical imaging service providers to clarify the hand-written request are abolished. Voice recognition software reduces secretarial typing time per letter. These combined benefits can lead to significantly reduced costs and improved patient care. The paperless office is possible, but requires commitment and training of all staff; it is preferable but not absolutely essential that at least one member of the practice has an interest and some expertise in computers. More importantly, back-up from information technology providers and back-up of the electronic data are absolutely crucial and a paperless environment should not be considered without them.

Communication: Electron ionization of DNA bases.

PubMed

Rahman, M A; Krishnakumar, E

2016-04-28

No reliable experimental data exist for the partial and total electron ionization cross sections for DNA bases, which are very crucial for modeling radiation damage in genetic material of living cell. We have measured a complete set of absolute partial electron ionization cross sections up to 500 eV for DNA bases for the first time by using the relative flow technique. These partial cross sections are summed to obtain total ion cross sections for all the four bases and are compared with the existing theoretical calculations and the only set of measured absolute cross sections. Our measurements clearly resolve the existing discrepancy between the theoretical and experimental results, thereby providing for the first time reliable numbers for partial and total ion cross sections for these molecules. The results on fragmentation analysis of adenine supports the theory of its formation in space.

Photon scattering cross sections of H2 and He measured with synchrotron radiation

NASA Technical Reports Server (NTRS)

Ice, G. E.

1977-01-01

Total (elastic + inelastic) differential photon scattering cross sections have been measured for H2 gas and He, using an X-ray beam. Absolute measured cross sections agree with theory within the probable errors. Relative cross sections (normalized to theory at large S) agree to better than one percent with theoretical values calculated from wave functions that include the effect of electron-electron Coulomb correlation, but the data deviate significantly from theoretical independent-particle (e.g., Hartree-Fock) results. The ratios of measured absolute He cross sections to those of H2, at any given S, also agree to better than one percent with theoretical He-to-H2 cross-section ratios computed from correlated wave functions. It appears that photon scattering constitutes a very promising tool for probing electron correlation in light atoms and molecules.

Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

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

Ruiz Ruiz, J.; White, A. E.; Ren, Y.

2015-12-15

Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, k{sub ⊥}ρ{sub e} ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which ismore » shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.« less

Ultraviolet photometry from the Orbiting Astronomical Observatory. XXI - Absolute energy distribution of stars in the ultraviolet

NASA Technical Reports Server (NTRS)

Bless, R. C.; Code, A. D.; Fairchild, E. T.

1976-01-01

The absolute energy distribution in the ultraviolet is given for the stars alpha Vir, eta UMa, and alpha Leo. The calibration is based on absolute heterochromatic photometry between 2920 and 1370 A carried out with an Aerobee sounding rocket. The fundamental radiation standard is the synchrotron radiation from 240-MeV electrons in a certain synchrotron storage ring. On the basis of the sounding-rocket calibration, the preliminary OAO-2 spectrometer calibration has been revised; the fluxes for the three program stars are tabulated in energy per second per square centimeter per unit wavelength interval.

Sci-Sat AM: Radiation Dosimetry and Practical Therapy Solutions - 03: Energy dependence of a clinical probe-format calorimeter and its pertinence to absolute photon and electron beam dosimetry

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

Renaud, James; Seuntjens, Jan; Sarfehnia, Arman

Purpose: To evaluate the intrinsic and absorbed-dose energy dependence of a small-scale graphite calorimeter probe (GPC) developed for use as a routine clinical dosimeter. The influence of charge deposition on the response of the GPC was also assessed by performing absolute dosimetry in clinical linac-based electron beams. Methods: Intrinsic energy dependence was determined by performing constant-temperature calorimetry dose measurements in a water-equivalent solid phantom, under otherwise reference conditions, in five high-energy photon (63.5 < %dd(10){sub X} < 76.3), and five electron (2.3 cm < R{sub 50} < 8.3 cm) beams. Reference dosimetry was performed for all beams in question usingmore » an Exradin A19 ion chamber with a calibration traceable to national standards. The absorbed-dose component of the overall energy dependence was calculated using the EGSnrc egs-chamber user code. Results: A total of 72 measurements were performed with the GPC, resulting in a standard error on the mean absorbed dose of better than 0.3 % for all ten beams. For both the photon and electron beams, no statistically-significant energy dependence was observed experimentally. Peak-to-peak, variations in the relative response of the GPC across all beam qualities of a given radiation type were on the order of 1 %. No effects, either transient or permanent, were attributable to the charge deposited by the electron beams. Conclusions: The GPC’s apparent energy-independence, combined with its well-established linearity and dose rate independence, make it a potentially useful dosimetry system capable measuring photon and electron doses in absolute terms at the clinical level.« less

Density-dependent nest predation in waterfowl: the relative importance of nest density versus nest dispersion

USGS Publications Warehouse

Ackerman, Joshua T.; Ringelman, Kevin M.; Eadie, J.M.

2012-01-01

When nest predation levels are very high or very low, the absolute range of observable nest success is constrained (a floor/ceiling effect), and it may be more difficult to detect density-dependent nest predation. Density-dependent nest predation may be more detectable in years with moderate predation rates, simply because there can be a greater absolute difference in nest success between sites. To test this, we replicated a predation experiment 10 years after the original study, using both natural and artificial nests, comparing a year when overall rates of nest predation were high (2000) to a year with moderate nest predation (2010). We found no evidence for density-dependent predation on artificial nests in either year, indicating that nest predation is not density-dependent at the spatial scale of our experimental replicates (1-ha patches). Using nearest-neighbor distances as a measure of nest dispersion, we also found little evidence for “dispersion-dependent” predation on artificial nests. However, when we tested for dispersion-dependent predation using natural nests, we found that nest survival increased with shorter nearest-neighbor distances, and that neighboring nests were more likely to share the same nest fate than non-adjacent nests. Thus, at small spatial scales, density-dependence appears to operate in the opposite direction as predicted: closer nearest neighbors are more likely to be successful. We suggest that local nest dispersion, rather than larger-scale measures of nest density per se, may play a more important role in density-dependent nest predation.

Developing a Relationship Between LIBS Ablation and Pit Volume for In Situ Dating of Geologic Samples

NASA Technical Reports Server (NTRS)

Devismes, D.; Cohen, B. A.; Gillot, P.-Y.

2015-01-01

In planetary exploration, in situ absolute geochronology is an important measurement. Thus far, on Mars, the age of the surface has largely been determined by crater density counting, which gives relative ages. These ages can have significant uncertainty as they depend on many poorly constrained parameters. More than that, the curves must be tied to absolute ages to relate geologic timescales on Mars to the rest of the solar system. Thus far, only the lost lander Beagle 2 was designed to conduct absolute geochronology measurements, though some recent attempts using MSL Curiosity show that this investigation is feasible (Reference Farley here) and should be strongly encouraged for future flight.

Beam-plasma instabilities and the beam-plasma discharge

NASA Technical Reports Server (NTRS)

Kellogg, P. J.; Boswell, R. W.

1986-01-01

Using a new waves on magnetized beams and turbulence (WOMBAT) 0-450 eV electron gun, measurements bearing on the generation of beam-plasma discharge (BPD) are made. The new gun has a narrower divergence angle than the old, and the BPD ignition current is found to be proportional to the cross-sectional area of the plasma. The high-frequency instabilities are identified with the two Trivelpiece-Gould modes, (1959). The upper frequency is identified as a Cerenkov resonance with the upper Trivelpiece-Gould mode, and the lower frequency with a cyclotron resonance with the lower mode, in agreement with theoretical expectations. Convective growth rates are found to be small. A mechanism involving the conversion of a convective instability to an absolute one by trapping of the unstable waves in the density perturbations of the low-frequency waves, is suggested for the low-frequency wave control of the onset of the high frequency precursors to the BPD.

Extracting elastic properties of an atomically thin interfacial layer by time-domain analysis of femtosecond acoustics

NASA Astrophysics Data System (ADS)

Chen, H.-Y.; Huang, Y.-R.; Shih, H.-Y.; Chen, M.-J.; Sheu, J.-K.; Sun, C.-K.

2017-11-01

Modern devices adopting denser designs and complex 3D structures have created much more interfaces than before, where atomically thin interfacial layers could form. However, fundamental information such as the elastic property of the interfacial layers is hard to measure. The elastic property of the interfacial layer is of great importance in both thermal management and nano-engineering of modern devices. Appropriate techniques to probe the elastic properties of interfacial layers as thin as only several atoms are thus critically needed. In this work, we demonstrated the feasibility of utilizing the time-resolved femtosecond acoustics technique to extract the elastic properties and mass density of a 1.85-nm-thick interfacial layer, with the aid of transmission electron microscopy. We believe that this femtosecond acoustics approach will provide a strategy to measure the absolute elastic properties of atomically thin interfacial layers.

Advancing X-ray scattering metrology using inverse genetic algorithms.

PubMed

Hannon, Adam F; Sunday, Daniel F; Windover, Donald; Kline, R Joseph

2016-01-01

We compare the speed and effectiveness of two genetic optimization algorithms to the results of statistical sampling via a Markov chain Monte Carlo algorithm to find which is the most robust method for determining real space structure in periodic gratings measured using critical dimension small angle X-ray scattering. Both a covariance matrix adaptation evolutionary strategy and differential evolution algorithm are implemented and compared using various objective functions. The algorithms and objective functions are used to minimize differences between diffraction simulations and measured diffraction data. These simulations are parameterized with an electron density model known to roughly correspond to the real space structure of our nanogratings. The study shows that for X-ray scattering data, the covariance matrix adaptation coupled with a mean-absolute error log objective function is the most efficient combination of algorithm and goodness of fit criterion for finding structures with little foreknowledge about the underlying fine scale structure features of the nanograting.

Collagen-grafted porous HDPE/PEAA scaffolds for bone reconstruction.

PubMed

Kim, Chang-Shik; Jung, Kyung-Hye; Kim, Hun; Kim, Chan-Bong; Kang, Inn-Kyu

2016-01-01

After tumor resection, bone reconstruction such as skull base reconstruction using interconnected porous structure is absolutely necessary. In this study, porous scaffolds for bone reconstruction were prepared using heat-pressing and salt-leaching methods. High-density polyethylene (HDPE) and poly(ethylene-co-acrylic acid) (PEAA) were chosen as the polymer composites for producing a porous scaffold of high mechanical strength and having high reactivity with biomaterials such as collagen, respectively. The porous structure was observed through surface images, and its intrusion volume and porosity were measured. Owing to the carboxylic acids on PEAA, collagen was successfully grafted onto the porous HDPE/PEAA scaffold, which was confirmed by FT-IR spectroscopy and electron spectroscopy for chemical analysis. Osteoblasts were cultured on the collagen-grafted porous scaffold, and their adhesion, proliferation, and differentiation were investigated. The high viability and growth of the osteoblasts suggest that the collagen-grafted porous HDPE/PEAA is a promising scaffold material for bone generation.

Spin Flips versus Spin Transport in Nonthermal Electrons Excited by Ultrashort Optical Pulses in Transition Metals

NASA Astrophysics Data System (ADS)

Shokeen, V.; Sanchez Piaia, M.; Bigot, J.-Y.; Müller, T.; Elliott, P.; Dewhurst, J. K.; Sharma, S.; Gross, E. K. U.

2017-09-01

A joint theoretical and experimental investigation is performed to understand the underlying physics of laser-induced demagnetization in Ni and Co films with varying thicknesses excited by 10 fs optical pulses. Experimentally, the dynamics of spins is studied by determining the time-dependent amplitude of the Voigt vector, retrieved from a full set of magnetic and nonmagnetic quantities performed on both sides of films, with absolute time reference. Theoretically, ab initio calculations are performed using time-dependent density functional theory. Overall, we demonstrate that spin-orbit induced spin flips are the most significant contributors with superdiffusive spin transport, which assumes only that the transport of majority spins without spin flips induced by scattering does not apply in Ni. In Co it plays a significant role during the first ˜20 fs only. Our study highlights the material dependent nature of the demagnetization during the process of thermalization of nonequilibrium spins.

Analysis of photoelectron effect on the antenna impedance via Particle-In-Cell simulation

NASA Astrophysics Data System (ADS)

Miyake, Y.; Usui, H.

2008-08-01

We present photoelectron effects on the impedance of electric field antennas used for plasma wave investigations. To illustrate the photoelectron effects, we applied electromagnetic Particle-In-Cell simulation to the self-consistent antenna impedance analysis. We confirmed the formation of a dense photoelectron region around the sunlit surfaces of the antenna and the spacecraft. The dense photoelectrons enhance the real part, and decrease the absolute value of the imaginary part, of antenna impedance at low frequencies. We also showed that the antenna conductance can be analytically calculated from simulation results of the electron current flowing into or out of the antenna. The antenna impedance in the photoelectron environment is represented by a parallel equivalent circuit consisting of a capacitance and a resistance, which is consistent with empirical knowledge. The results also imply that the impedance varies with the spin of the spacecraft, which causes the variation of the photoelectron density around the antenna.

A high-power spatial filter for Thomson scattering stray light reduction

NASA Astrophysics Data System (ADS)

Levesque, J. P.; Litzner, K. D.; Mauel, M. E.; Maurer, D. A.; Navratil, G. A.; Pedersen, T. S.

2011-03-01

The Thomson scattering diagnostic on the High Beta Tokamak-Extended Pulse (HBT-EP) is routinely used to measure electron temperature and density during plasma discharges. Avalanche photodiodes in a five-channel interference filter polychromator measure scattered light from a 6 ns, 800 mJ, 1064 nm Nd:YAG laser pulse. A low cost, high-power spatial filter was designed, tested, and added to the laser beamline in order to reduce stray laser light to levels which are acceptable for accurate Rayleigh calibration. A detailed analysis of the spatial filter design and performance is given. The spatial filter can be easily implemented in an existing Thomson scattering system without the need to disturb the vacuum chamber or significantly change the beamline. Although apertures in the spatial filter suffer substantial damage from the focused beam, with proper design they can last long enough to permit absolute calibration.

Effect of Instrument Lubricants on the Surface Degree of Conversion and Crosslinking Density of Nanocomposites.

PubMed

de Paula, Felipe Costa; Valentin, Regis de Souza; Borges, Boniek Castillo Dutra; Medeiros, Maria Cristina Dos Santos; de Oliveira, Raiza Freitas; da Silva, Ademir Oliveira

2016-01-01

The surface degree of conversion and crosslink density of composites should not be affected by the use of instrument lubricants in order to provide long-lasting tooth restorations. This study aimed to analyze the effect of instrument lubricants on the degree of conversion and crosslink density of nanocomposites. Samples (N = 10) were fabricated according to the composites (Filtek Z350 XT, 3M ESPE, St. Paul, MN, USA; and IPS Empress Direct, Ivoclar Vivadent AG, Schaan, Liechtenstein and lubricants used (Adper Single Bond 2 and Scotchbond Multi-Purpose bonding agent adhesive systems, 3M ESPE; 70% ethanol, absolute ethanol, and no lubricant). Single composite increments were inserted into a Teflon mold using the same dental instrument. The composite surface was then modeled using a brush wiped with each adhesive system and a spatula wiped with each ethanol. The control group was fabricated with no additional modeling. The surface degree of conversion and crosslink density were measured by Fourier transform infrared spectroscopy and the hardness decrease test, respectively. Data were analyzed using two-way analysis of variance and the Tukey's test (p < 0.05). Filtek Z350 XT showed statistically similar degree of conversion regardless of the lubricant used, whereas the use of adhesive systems and 70% ethanol decreased the degree of conversion for IPS Empress Direct. Only Scotchbond Multi-Purpose bonding agent decreased crosslink density for Filtek Z350 XT, whereas both adhesive systems decreased crosslink density for IPS Empress Direct. Filtek Z350 XT appeared to be less sensitive to the effects of lubricants, and absolute ethanol did not affect the degree of conversion and crosslink density of the nanocomposites tested. Although the use of lubricants may be recommended to minimize the stickiness of dental instruments and composite resin, dentists should choose materials that do not have a negative effect on the surface properties of composites. Only the use of absolute ethanol safely maintains the surface integrity of nanocomposites in comparison with adhesive system and 70% ethanol. © 2015 Wiley Periodicals, Inc.

Characterization of π-stacking interactions between aromatic amino acids and quercetagetin

NASA Astrophysics Data System (ADS)

Akher, Farideh Badichi; Ebrahimi, Ali; Mostafavi, Najmeh

2017-01-01

In the present study, the π-stacking interactions between quercetagetin (QUE), which is one of the most representative flavonol compounds with biological and chemical activities, and some aromatic amino acid (AA) residues has been investigated by the quantum mechanical calculations. The trend in the absolute value of stacking interaction energy |ΔE| with respect to AAs is HIS > PHE > TYR > TPR. The results show that the sum of donor-acceptor interaction energy between AAs and QUE (∑E2) and the sum of electron densities ρ calculated at BCPs and CCPs between the rings (∑ρBCPs and ∑ρCCP) can be useful descriptors for prediction of the ΔE values of the complexes. The Osbnd H bond dissociation enthalpy (BDE) slightly decreases by the π-stacking interaction, which confirms the positive effect of that interaction on the antioxidant activity of QUE. A reverse trend is observed for BDE when is compared with the |ΔE| values. A reliable relationship is also observed between the Muliken spin density (MSD) distributions of the radical species and the most convenient Osbnd H bond dissociations. In addition, reactivity is in good correlation with the antioxidant activity of the complexes.

Estimation of the viscosities of liquid binary alloys

NASA Astrophysics Data System (ADS)

Wu, Min; Su, Xiang-Yu

2018-01-01

As one of the most important physical and chemical properties, viscosity plays a critical role in physics and materials as a key parameter to quantitatively understanding the fluid transport process and reaction kinetics in metallurgical process design. Experimental and theoretical studies on liquid metals are problematic. Today, there are many empirical and semi-empirical models available with which to evaluate the viscosity of liquid metals and alloys. However, the parameter of mixed energy in these models is not easily determined, and most predictive models have been poorly applied. In the present study, a new thermodynamic parameter Δ G is proposed to predict liquid alloy viscosity. The prediction equation depends on basic physical and thermodynamic parameters, namely density, melting temperature, absolute atomic mass, electro-negativity, electron density, molar volume, Pauling radius, and mixing enthalpy. Our results show that the liquid alloy viscosity predicted using the proposed model is closely in line with the experimental values. In addition, if the component radius difference is greater than 0.03 nm at a certain temperature, the atomic size factor has a significant effect on the interaction of the binary liquid metal atoms. The proposed thermodynamic parameter Δ G also facilitates the study of other physical properties of liquid metals.

Calibration of Thomson scattering system on VEST

NASA Astrophysics Data System (ADS)

Kim, Y.-G.; Lee, J.-H.; Kim, D.; Yoo, M.-G.; Lee, H.; Hwang, Y. S.; Na, Y.-S.

2017-12-01

The Thomson scattering system has been recently installed on Versatile Experiment Spherical Torus (VEST) to measure the electron temperature and the density of the core plasmas. Since the calibration of the system is required for the accurate measurement of these parameters, a polychromator and the system efficiency are calibrated. The bias voltage of the detector is optimized and the relative responsivity of the polychromator is measured to analyse the spectral broadening. The tendency of decreasing responsivity because of the ambient temperature change is addressed together. The efficiencies of the alignments using HeNe laser and Nd:YAG laser are compared. After the alignment using Rayleigh scattering, it is improved ~ 7 times while the peak signal of the stray light is decreased. To evaluate the efficiencies of the alignment using HeNe laser, it is compared with the efficiency of the fine alignment by Rayleigh scattering. After absolute calibration is done, the Thomson scattering signal is estimated theoretically. The Bayesian analysis is tried using the synthetic data, and the results show that the input temperature and the density are inside the contour of the 90% confident level. The calibrated Thomson scattering system will provide the meaningful information of the core plasma of the VEST.

Electronic energy density in chemical reaction systems

NASA Astrophysics Data System (ADS)

Tachibana, Akitomo

2001-08-01

The energy of chemical reaction is visualized in real space using the electronic energy density nE(r⃗) associated with the electron density n(r⃗). The electronic energy density nE(r⃗) is decomposed into the kinetic energy density nT(r⃗), the external potential energy density nV(r⃗), and the interelectron potential energy density nW(r⃗). Using the electronic energy density nE(r⃗) we can pick up any point in a chemical reaction system and find how the electronic energy E is assigned to the selected point. We can then integrate the electronic energy density nE(r⃗) in any region R surrounding the point and find out the regional electronic energy ER to the global E. The kinetic energy density nT(r⃗) is used to identify the intrinsic shape of the reactants, the electronic transition state, and the reaction products along the course of the chemical reaction coordinate. The intrinsic shape is identified with the electronic interface S that discriminates the region RD of the electronic drop from the region RA of the electronic atmosphere in the density distribution of the electron gas. If the R spans the whole space, then the integral gives the total E. The regional electronic energy ER in thermodynamic ensemble is realized in electrochemistry as the intrinsic Volta electric potential φR and the intrinsic Herring-Nichols work function ΦR. We have picked up first a hydrogen-like atom for which we have analytical exact expressions of the relativistic kinetic energy density nTM(r⃗) and its nonrelativistic version nT(r⃗). These expressions are valid for any excited bound states as well as the ground state. Second, we have selected the following five reaction systems and show the figures of the nT(r⃗) as well as the other energy densities along the intrinsic reaction coordinates: a protonation reaction to He, addition reactions of HF to C2H4 and C2H2, hydrogen abstraction reactions of NH3+ from HF and NH3. Valence electrons possess their unique delocalized drop region remote from those heavily localized drop regions adhered to core electrons. The kinetic energy density nT(r⃗) and the tension density τ⃗S(r⃗) can vividly demonstrate the formation of the chemical bond. Various basic chemical concepts in these chemical reaction systems have been clearly visualized in real three-dimensional space.

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.

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

Ren, X.; Senftleben, A.; Pflueger, T.

Absolutely normalized (e,2e) measurements for H{sub 2} and He covering the full solid angle of one ejected electron are presented for 16 eV sum energy of both final state continuum electrons. For both targets rich cross-section structures in addition to the binary and recoil lobes are identified and studied as a function of the fixed electron's emission angle and the energy sharing among both electrons. For H{sub 2} their behavior is consistent with multiple scattering of the projectile as discussed before [Al-Hagan et al., Nature Phys. 5, 59 (2009)]. For He the binary and recoil lobes are significantly larger thanmore » for H{sub 2} and partly cover the multiple scattering structures. To highlight these patterns we propose a alternative representation of the triply differential cross section. Nonperturbative calculations are in good agreement with the He results and show discrepancies for H{sub 2} in the recoil peak region. For H{sub 2} a perturbative approach reasonably reproduces the cross-section shape but deviates in absolute magnitude.« less

The fundamental parameter method applied to X-ray fluorescence analysis with synchrotron radiation

NASA Astrophysics Data System (ADS)

Pantenburg, F. J.; Beier, T.; Hennrich, F.; Mommsen, H.

1992-05-01

Quantitative X-ray fluorescence analysis applying the fundamental parameter method is usually restricted to monochromatic excitation sources. It is shown here, that such analyses can be performed as well with a white synchrotron radiation spectrum. To determine absolute elemental concentration values it is necessary to know the spectral distribution of this spectrum. A newly designed and tested experimental setup, which uses the synchrotron radiation emitted from electrons in a bending magnet of ELSA (electron stretcher accelerator of the university of Bonn) is presented. The determination of the exciting spectrum, described by the given electron beam parameters, is limited due to uncertainties in the vertical electron beam size and divergence. We describe a method which allows us to determine the relative and absolute spectral distributions needed for accurate analysis. First test measurements of different alloys and standards of known composition demonstrate that it is possible to determine exact concentration values in bulk and trace element analysis.

Absolute cross section for loss of supercoiled topology induced by 10 eV electrons in highly uniform /DNA/1,3-diaminopropane films deposited on highly ordered pyrolitic graphite

PubMed Central

Boulanouar, Omar; Fromm, Michel; Bass, Andrew D.; Cloutier, Pierre; Sanche, Léon

2013-01-01

It was recently shown that the affinity of doubly charged, 1–3 diaminopropane (Dap2+) for DNA permits the growth on highly ordered pyrolitic graphite (HOPG) substrates, of plasmid DNA films, of known uniform thickness [O. Boulanouar, A. Khatyr, G. Herlem, F. Palmino, L. Sanche, and M. Fromm, J. Phys. Chem. C 115, 21291–21298 (2011)]. Post-irradiation analysis by electrophoresis of such targets confirms that electron impact at 10 eV produces a maximum in the yield of single strand breaks that can be associated with the formation of a DNA− transient anion. Using a well-adapted deterministic survival model for the variation of electron damage with fluence and film thickness, we have determined an absolute cross section for strand-break damage by 10 eV electrons and inelastic scattering attenuation length in DNA-Dap complex films. PMID:23927289

A Time Domain Impedance Probe For Ultra-Fast Measurements of Electron Parameters in the Ionosphere: Results From A NASA USIP Experiment

NASA Astrophysics Data System (ADS)

Clark, D. C.; Spencer, E. A.; Gollapalli, R.; Kerrigan, B.

2016-12-01

A plasma impedance probe is used to obtain plasma parameters in the ionosphere by measuring the magnitude, shape and location of resonances in the frequency spectrum when a probe structure is driven with RF excitation. We have designed and developed a new Time Domain Impedance Probe (TDIP) capable of making measurements of absolute electron density and electron neutral collision frequency at temporal and spatial resolutions not previously attained. A single measurement can be made in a time as short as 100 microseconds, which yields much higher spatial resolution than a frequency sweep method. This method essentially consists of applying a small amplitude time limited voltage signal into a probe and measuring the resulting current response. The frequency bandwidth of the voltage signal is selected in order that the electron plasma resonances are observable. A prototype of the new instrument was flown at 08:45 EST on March 1 2016 on a NASA Undergraduate Student Instrument Progam (USIP) sounding rocket launched out of Wallops Flight Facility (Flight time was around 20 minutes). Here we analyze the data from the sounding rocket experiment, using an adaptive system identification technique to compare the measured data with analytical formulas obtained from a theoretical consideration of the time domain response. The analytical formula is calibrated to a plasma fluid finite difference time domain (PFFDTD) numerical computation before using it to analyze the rocket data from 85 km to 170 km on both upleg and downleg. Our results show that the technique works as advertised, but several issues including payload charging and signal rectification remains to be resolved. A plasma impedance probe is used to obtain plasma parameters in the ionosphere by measuring the magnitude, shape and location of resonances in the frequency spectrum when a probe structure is driven with RF excitation. We have designed and developed a new Time Domain Impedance Probe (TDIP) capable of making measurements of absolute electron density and electron neutral collision frequency at temporal and spatial resolutions not previously attained. A single measurement can be made in a time as short as 100 microseconds, which yields much higher spatial resolution than a frequency sweep method. This method essentially consists of applying a small amplitude time limited voltage signal into a probe and measuring the resulting current response. The frequency bandwidth of the voltage signal is selected in order that the electron plasma resonances are observable. A prototype of the new instrument was flown at 08:45 EST on March 1 2016 on a NASA Undergraduate Student Instrument Progam (USIP) sounding rocket launched out of Wallops Flight Facility (Flight time was around 20 minutes). Here we analyze the data from the sounding rocket experiment, using an adaptive system identification technique to compare the measured data with analytical formulas obtained from a theoretical consideration of the time domain response. The analytical formula is calibrated to a plasma fluid finite difference time domain (PFFDTD) numerical computation before using it to analyze the rocket data from 85 km to 170 km on both upleg and downleg. Our results show that the technique works as advertised, but several issues including payload charging and signal rectification remains to be resolved.

Shack-Hartmann Electron Densitometer (SHED): An Optical System for Diagnosing Free Electron Density in Laser-Produced Plasmas

DTIC Science & Technology

2016-11-01

a few nanoseconds. The challenge remains to diagnose plasmas via the free electron density in this short window of time and often in a small volume ...Free Electron Density in Laser-Produced Plasmas by Anthony R Valenzuela Approved for public release; distribution is...US Army Research Laboratory Shack-Hartmann Electron Densitometer (SHED): An Optical System for Diagnosing Free Electron Density in Laser

Analysis of a Novel Diffractive Scanning Wire Beam Position Monitor (BPM) for Discriminative Profiling of Electron Vs. X Ray Beams

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

Tatchyn, Roman; /SLAC

2011-09-01

Recent numerical studies of Free Electron Lasers (FELs) operating in the Self Amplified Spontaneous Emission (SASE) regime indicate a large sensitivity of the gain to the degree of transverse overlap (and associated phase coherence) between the electron and photon beams traveling down the insertion device. Simulations of actual systems imply that accurate detection and correction for this relative loss of overlap, rather than correction for the absolute departure of the electron beam from a fixed axis, is the preferred function of an FEL amplifier's Beam Position Monitor (BPM) and corrector systems. In this note we propose a novel diffractive BPMmore » with the capability of simultaneously detecting and resolving the absolute (and relative) transverse positions and profiles of electron and x-ray beams co-propagating through an undulator. We derive the equations governing the performance of the BPM and examine its predicted performance for the SLAC Linac Coherent Light Source (LCLS), viz., for profiling multi-GeV electron bunches co-propagating with one-to-several-hundred keV x-ray beams. Selected research and development (r&d) tasks for fabricating and testing the proposed BPM are discussed.« less

Electron dynamics in high energy density plasma bunch generation driven by intense picosecond laser pulse

NASA Astrophysics Data System (ADS)

Li, M.; Yuan, T.; Xu, Y. X.; Luo, S. N.

2018-05-01

When an intense picosecond laser pulse is loaded upon a dense plasma, a high energy density plasma bunch, including electron bunch and ion bunch, can be generated in the target. We simulate this process through one-dimensional particle-in-cell simulation and find that the electron bunch generation is mainly due to a local high energy density electron sphere originated in the plasma skin layer. Once generated the sphere rapidly expands to compress the surrounding electrons and induce high density electron layer, coupled with that, hot electrons are efficiently triggered in the local sphere and traveling in the whole target. Under the compressions of light pressure, forward-running and backward-running hot electrons, a high energy density electron bunch generates. The bunch energy density is as high as TJ/m3 order of magnitude in our conditions, which is significant in laser driven dynamic high pressure generation and may find applications in high energy density physics.

Mammographic density and breast cancer risk in breast screening assessment cases and women with a family history of breast cancer.

PubMed

Duffy, Stephen W; Morrish, Oliver W E; Allgood, Prue C; Black, Richard; Gillan, Maureen G C; Willsher, Paula; Cooke, Julie; Duncan, Karen A; Michell, Michael J; Dobson, Hilary M; Maroni, Roberta; Lim, Yit Y; Purushothaman, Hema N; Suaris, Tamara; Astley, Susan M; Young, Kenneth C; Tucker, Lorraine; Gilbert, Fiona J

2018-01-01

Mammographic density has been shown to be a strong independent predictor of breast cancer and a causative factor in reducing the sensitivity of mammography. There remain questions as to the use of mammographic density information in the context of screening and risk management, and of the association with cancer in populations known to be at increased risk of breast cancer. To assess the association of breast density with presence of cancer by measuring mammographic density visually as a percentage, and with two automated volumetric methods, Quantra™ and VolparaDensity™. The TOMosynthesis with digital MammographY (TOMMY) study of digital breast tomosynthesis in the Breast Screening Programme of the National Health Service (NHS) of the United Kingdom (UK) included 6020 breast screening assessment cases (of whom 1158 had breast cancer) and 1040 screened women with a family history of breast cancer (of whom two had breast cancer). We assessed the association of each measure with breast cancer risk in these populations at enhanced risk, using logistic regression adjusted for age and total breast volume as a surrogate for body mass index (BMI). All density measures showed a positive association with presence of cancer and all declined with age. The strongest effect was seen with Volpara absolute density, with a significant 3% (95% CI 1-5%) increase in risk per 10 cm 3 of dense tissue. The effect of Volpara volumetric density on risk was stronger for large and grade 3 tumours. Automated absolute breast density is a predictor of breast cancer risk in populations at enhanced risk due to either positive mammographic findings or family history. In the screening context, density could be a trigger for more intensive imaging. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

Pressing of three-layer, dry-formed MDF with binderless hardboard faces

Treesearch

Otto Suchsland; George E. Woodson; Charles W. McMillin

1986-01-01

Severely cooked Masonite pulp was used as face material in three-layer experimental medium-density fiberboard (MDF). The core layer consisted of conventional MDF furnish with resin binder added. The faces were formed absolutely dry without additives of any kind. The three-layer mat was hot-pressed to overall densities ranging from 44 to 56 pcf. The faces had hardboard-...

Non-contact temperature measurement requirements for electronic materials processing

NASA Technical Reports Server (NTRS)

Lehoczky, S. L.; Szofran, F. R.

1988-01-01

The requirements for non-contact temperature measurement capabilities for electronic materials processing in space are assessed. Non-contact methods are probably incapable of sufficient accuracy for the actual absolute measurement of temperatures in most such applications but would be useful for imaging in some applications.

SU-E-T-663: Radiation Properties of a Water-Equivalent Material Formulated Using the Stoichiometric Analysis Method in Heavy Charged Particle Therapy

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

Yohannes, I; Vasiliniuc, S; Hild, S

2015-06-15

Purpose: A material has been designed to be employed as water-equivalent in particle therapy using a previously established stoichiometric analysis method (SAM). After manufacturing, experimental verification of the material’s water-equivalent path length (WEPL) and analysis of its total inelastic nuclear interaction cross sections for proton beams were performed. Methods: Using the SAM, we optimized the material composed of three base materials, i.e., polyurethane, calcium carbonate and microspheres. From the elemental composition of the compound, electron density, linear attenuation coefficients, particle stopping powers and inelastic nuclear cross sections for protons using data from ICRU 63 were calculated. The calculations were thenmore » compared to Hounsfield units (HUs) measured with 350 mAs at 80, 100, 120 and 140 kV and the WEPLs measured with three different ions: proton (106.8 MeV/u), helium (107.93 MeV/u) and carbon (200.3 MeV/u). Results: The material’s measured HUs (0.7±3.0 to 2.6±6.2 HU) as well as its calculated relative electron density (1.0001) are in close agreement with water as reference. The WEPLs measured on a 20.00 mm thick target were 20.16±0.12, 20.29±0.12 and 20.38±0.12 mmH2O for proton, helium and carbon ions, respectively. Within measurement uncertainties, these values verified the calculated WEPLs of 20.28 mmH2O (proton), 20.28 mmH2O (helium) and 20.26 mmH2O (carbon). Moreover, the calculated proton inelastic cross sections of the material differed only by 0.89% (100 MeV/u) and 0.01% (200 MeV/u) when compared to water. Conclusion: The SAM is capable of optimizing material with defined properties, e.g., HU, electron density, WEPL and inelastic nuclear interaction cross section for particle therapy. Such material will have a wide range of applications amongst others absolute dosimetry. This work was supported by grant ZIM KF2137107AK4 from the German Federal Ministry for Economic Affairs and Energy.« less

Solid state structure and absolute configuration of filifolinol acetate.

PubMed

Muñoz, Marcelo A; Urzúa, Alejandro; Echeverría, Javier; Modak, Brenda; Joseph-Nathan, Pedro

2011-06-01

Careful reevaluation of the 1H and 13C NMR spectroscopic data of filifolinol acetate (4) led to the reassignment of the C-10 and C-11 signals, as well as the gem-dimethyl signals. Single crystal X-ray analysis provided an independent structural confirmation of 4, and comparison of the experimental vibrational circular dichroism spectrum with calculations performed using density functional theory provided the absolute configuration of this 3H-spiro-1-benzofuran-2,1'-cyclohexane and related molecules.

A tritium activity monitor for the KATRIN Experiment

NASA Astrophysics Data System (ADS)

Schmitt, Udo

2008-06-01

The KArlsruhe TRItium Neutrino experiment KATRIN is designed to measure the absolute neutrino mass scale by analyzing the endpoint region of the tritium beta-decay spectrum with a sensitivity of 0.2 eV/c2 (90 % C.L.). A high-luminous windowless gaseous tritium source with an activity of 1.7 · 1011 Bq will produce the decay electrons, their energy spectrum will be analyzed by a combination of two electrostatic retarding spectrometers with magnetic adiabatic collimation (MAC-E-filter). Fluctuations of the source column density and inelastic scattering processes within the source affect the energy distribution of the decay electrons. Hence, a precise and continuous monitoring of the source activity is necessary to correct the data taken by the main detector. A prototype of the beam monitor detector, based on a silicon drift diode, has been developed to measure an expected counting rate in the range of 106/(s · mm2). The detector element shall be moveable across the complete beam in a magnetic field of 0.8 T, resulting in a beam diameter of 20 cm. A precise sensor positioning device has been designed and built to be compatible with the primary beamline vacuum of 10-11 mbar.

Nonlinear optical properties of rhenium(I) complexes: Influence of the extended π-conjugated connectors and proton abstraction.

PubMed

Yu, Hai-Ling; Hong, Bo; Yang, Ning; Zhao, Hong-Yan

2015-09-01

The photoinduced proton-coupled electron transfer chemistry is very crucial to the development of nonlinear optical (NLO) materials with large first hyperpolarizability contrast. We have performed a systematic investigation on the geometric structures, NLO switching, and simulated absorption spectra of rhenium(I) complexes via density functional theory (DFT). The results show that the first hyperpolarizabilities (βvec) increase remarkably with further extending of the organic connectors. In addition, the solvent leads to a slight enhancement of the hyperpolarizability and frequency dependent hyperpolarizability. Furthermore, the proton abstraction plays an important role in tuning the second-order NLO response. It is found that deprotonation not only increases the absolute value of βvec but also changes the sign of βvec from positive to negative. This different sign can be explained by the opposite dipole moments. The efficient enhancement of first hyperpolarizability is attributed to the better delocalization of the π-electron system and the more obvious degree of charge transfer. Therefore, these kinds of complexes might be promising candidates for designed as proton driven molecular second-order NLO switching. Copyright © 2015 Elsevier Inc. All rights reserved.

Absolute and relative densities of fast-food versus other restaurants in relation to weight status: Does restaurant mix matter?

PubMed

Polsky, Jane Y; Moineddin, Rahim; Dunn, James R; Glazier, Richard H; Booth, Gillian L

2016-01-01

Given the continuing epidemic of obesity, policymakers are increasingly looking for levers within the local retail food environment as a means of promoting healthy weights. To examine the independent and joint associations of absolute and relative densities of restaurants near home with weight status in a large, urban, population-based sample of adults. We studied 10,199 adults living in one of four cities in southern Ontario, Canada, who participated in the Canadian Community Health Survey (cycles 2005, 2007/08, 2009/10). Multivariate models assessed the association of weight status (obesity and body mass index) with absolute densities (numbers) of fast-food, full-service and other restaurants, and the relative density (proportion) of fast-food restaurants (FFR) relative to all restaurants within ~10-minute walk of residential areas. Higher numbers of restaurants of any type were inversely related to excess weight, even in models adjusting for a range of individual covariates and area deprivation. However, these associations were no longer significant after accounting for higher walkability of areas with high volumes of restaurants. In contrast, there was a direct relationship between the proportion of FFR relative to all restaurants and excess weight, particularly in areas with high volumes of FFR (e.g., odds ratio for obesity=2.55 in areas with 5+ FFR, 95% confidence interval: 1.55-4.17, across the interquartile range). Policies aiming to promote healthy weights that target the volume of certain retail food outlets in residential settings may be more effective if they also consider the relative share of outlets serving more and less healthful foods. Copyright © 2015 Elsevier Inc. All rights reserved.

Absolute vibrational cross sections for 1-19 eV electron scattering from condensed tetrahydrofuran (THF).

PubMed

Lemelin, V; Bass, A D; Cloutier, P; Sanche, L

2016-02-21

Absolute cross sections (CSs) for vibrational excitation by 1-19 eV electrons impacting on condensed tetrahydrofuran (THF) were measured with a high-resolution electron energy loss spectrometer. Experiments were performed under ultra-high vacuum (3 × 10(-11) Torr) at a temperature of about 20 K. The magnitudes of the vibrational CSs lie within the 10(-17) cm(2) range. Features observed near 4.5, 9.5, and 12.5 eV in the incident energy dependence of the CSs were compared to the results of theoretical calculations and other experiments on gas and solid-phase THF. These three resonances are attributed to the formation of shape or core-excited shape resonances. Another maximum observed around 2.5 eV is not found in the calculations but has been observed in gas-phase studies; it is attributed to the formation of a shape resonance.

Electron impact cross sections for the 2,2P state excitation of lithium

NASA Technical Reports Server (NTRS)

Vuskovic, L.; Trajmar, S.; Register, D. F.

1982-01-01

Electron impact excitation of the 2p 2P state of Li was studied at 10, 20, 60, 100, 150 and 200 eV. Relative differential cross sections in the angular range 3-120 deg were measured and then normalized to the absolute scale by using the optical f value. Integral and momentum transfer cross sections were obtained by extrapolating the differential cross sections to 0 deg and to 180 deg. The question of normalizing electron-metal-atom collision cross sections in general was examined and the method of normalization to optical f values in particular was investigated in detail. It has been concluded that the extrapolation of the apparent generalized oscillator strength (obtained from the measured differential cross sections) to the zero momentum transfer limit with an expression using even powers of the momentum transfer and normalization of the limit to the optical f value yields reliable absolute cross sections.

Communication: Electron ionization of DNA bases

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

Rahman, M. A.; Krishnakumar, E., E-mail: ekkumar@tifr.res.in

2016-04-28

No reliable experimental data exist for the partial and total electron ionization cross sections for DNA bases, which are very crucial for modeling radiation damage in genetic material of living cell. We have measured a complete set of absolute partial electron ionization cross sections up to 500 eV for DNA bases for the first time by using the relative flow technique. These partial cross sections are summed to obtain total ion cross sections for all the four bases and are compared with the existing theoretical calculations and the only set of measured absolute cross sections. Our measurements clearly resolve themore » existing discrepancy between the theoretical and experimental results, thereby providing for the first time reliable numbers for partial and total ion cross sections for these molecules. The results on fragmentation analysis of adenine supports the theory of its formation in space.« less

The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.

PubMed

Ferreira, Lizé-Mari; Eaby, Alan; Dillen, Jan

2017-12-15

The topology of the Coulomb potential density has been studied within the context of the theory of Atoms in Molecules and has been compared with the topologies of the electron density, the virial energy density and the Ehrenfest force density. The Coulomb potential density is found to be mainly structurally homeomorphic with the electron density. The Coulomb potential density reproduces the non-nuclear attractor which is observed experimentally in the molecular graph of the electron density of a Mg dimer, thus, for the first time ever providing an alternative and energetic foundation for the existence of this critical point. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Controlling Electron Backstreaming Phenomena Through the Use of a Transverse Magnetic Field

NASA Technical Reports Server (NTRS)

Foster, John E.; Patterson, Michael J.

2002-01-01

DEEP-SPACE mission propulsion requirements can be satisfied by the use of high specific impulse systems such as ion thrusters. For such missions. however. the ion thruster will be required to provide thrust for long periods of time. To meet the long operation time and high-propellant throughput requirements, thruster lifetime must be increased. In general, potential ion thruster failure mechanisms associated with long-duration thrusting can be grouped into four areas: (1) ion optics failure; (2) discharge cathode failure; (3) neutralizer failure; and (4) electron backstreaming caused by accelerator grid aperture enlargement brought on by accelerator grid erosion. The work presented here focuses on electron backstreaming. which occurs when the potential at the center of an accelerator grid aperture is insufficient to prevent the backflow of electrons into the ion thruster. The likelihood of this occurring depends on ion source operation time. plasma density, and grid voltages, as accelerator grid apertures enlarge as a result of erosion. Electrons that enter the gap between the high-voltage screen and accelerator grids are accelerated to the energies approximately equal to the beam voltage. This energetic electron beam (typically higher than 1 kV) can damage not only the ion source discharge cathode assembly. but also any of the discharge surfaces upstream of the ion acceleration optics that the electrons happen to impact. Indeed. past backstreaming studies have shown that near the backstreaming limit, which corresponds to the absolute value of the accelerator grid voltage below which electrons can backflow into the thruster, there is a rather sharp rise in temperature at structures such as the cathode keeper electrode. In this respect operation at accelerator grid voltages near the backstreaming limit is avoided. Generally speaking, electron backstreaming is prevented by operating the accelerator grid at a sufficiently negative voltage to ensure a sufficiently negative aperture center potential. This approach can provide the necessary margin assuming an expected aperture enlargement. Operation at very negative accelerator grid voltages, however, enhances ion charge-exchange and direct impingement erosion of the accelerator grid. The focus of the work presented here is the mitigation of electron backstreaming by the use of a magnetic field. The presence of a magnetic field oriented perpendicular to the thruster axis can significantly decrease the magnitude of the backflowing electron current by significantly reducing the electron diffusion coefficient. Negative ion sources utilize this principle to reduce the fraction of electrons in the negative ion beam. The focus of these efforts has been on the attenuation of electron current diffusing from the discharge plasma into the negative ion extraction optics by placing the transverse magnetic field upstream of the extraction electrodes. In contrast. in the case of positive ion sources such as ion thrusters, the approach taken in the work presented here is to apply the transverse field downstream of the ion extraction system so as to prevent electrons from flowing back into the source. It was found in the work presented here that the magnetic field also reduces the absolute value of the electron backstreaming limit voltage. In this respect. the applied transverse magnetic field provides two mechanisms for electron backstreaming mitigation: (1) electron current attenuation and (2) backstreaming limit voltage shift. Such a shift to less negative voltages can lead to reduced accelerator grid erosion rates.

Inertial confinement fusion and fast ignitor studies

NASA Astrophysics Data System (ADS)

Willi, O.; Barringer, L.; Bell, A.; Borghesi, M.; Davies, J.; Gaillard, R.; Iwase, A.; MacKinnon, A.; Malka, G.; Meyer, C.; Nuruzzaman, S.; Taylor, R.; Vickers, C.; Hoarty, D.; Gobby, P.; Johnson, R.; Watt, R. G.; Blanchot, N.; Canaud, B.; Croso, H.; Meyer, B.; Miquel, J. L.; Reverdin, C.; Pukhov, A.; Meyer-ter-Vehn, J.

2000-03-01

Laser imprinting has been studied and, in particular, saturation of areal density perturbations induced by near single mode laser imprinting was observed. Several issues important for the foam buffered direct drive scheme have been investigated. These studies included measurements of the absolute levels of stimulated Brillouin and Raman scattering observed from laser irradiated low density foam targets, either bare or overcoated with a thin layer of gold. A novel scheme is proposed to increase the pressure in indirectly driven targets. By heating a foam supersonically that is attached to a solid target the pressure generated is not only the ablation pressure but also the combined pressure due to ablation at the foam-foil interface and the heated foam material. Planar brominated plastic foil targets overcoated with a low density foam were irradiated by a soft X ray pulse. The pressure was obtained by comparing the rear side trajectory of the driven target observed by soft X ray radiography with one dimensional radiation hydrodynamic simulations. Observations were also carried out of the transition from supersonic to subsonic propagation of an ionization front in low density chlorinated foam targets irradiated by an intense soft X ray pulse. The diagnostic for these measurements was K shell point projection absorption spectroscopy. In the fast ignitor area the channelling and guiding of picosecond laser pulses through underdense plasmas, preformed density channels and microtubes were investigated. It was observed that a large fraction of the incident laser energy can be propagated. Megagauss magnetic fields were measured, with a polarimetric technique, during and after propagation of intense picosecond pulses in preionized plasmas. Two types of toroidal fields, of opposite orientation, were detected. In addition, the production and propagation of an electron beam through solid glass targets irradiated at intensities above 1019W/cm2 were observed using optical probing techniques.

Density functional study of double ionization energies

NASA Astrophysics Data System (ADS)

Chong, D. P.

2008-02-01

In this paper, double ionization energies (DIEs) of gas-phase atoms and molecules are calculated by energy difference method with density functional theory. To determine the best functional for double ionization energies, we first study 24 main group atoms in the second, third, and fourth periods. An approximation is used in which the electron density is first obtained from a density functional computation with the exchange-correlation potential Vxc known as statistical average of orbital potentials, after which the energy is computed from that density with 59 different exchange-correlation energy functionals Exc. For the 24 atoms, the two best Exc functional providing DIEs with average absolute deviation (AAD) of only 0.25eV are the Perdew-Burke-Ernzerhof functional modified by Hammer et al. [Phys. Rev. B 59, 6413 (1999)] and one known as the Krieger-Chen-Iafrate-Savin functional modified by Krieger et al. (unpublished). Surprisingly, none of the 20 available hybrid functionals is among the top 15 functionals for the DIEs of the 24 atoms. A similar procedure is then applied to molecules, with opposite results: Only hybrid functionals are among the top 15 functionals for a selection of 29molecules. The best Exc functional for the 29molecules is found to be the Becke 1997 functional modified by Wilson et al. [J. Chem. Phys. 115, 9233 (2001)]. With that functional, the AAD from experiment for DIEs of 29molecules is just under 0.5eV. If the two suspected values for C2H2 and Fe(CO)5 are excluded, the AAD improves to 0.32eV. Many other hybrid functionals perform almost as well.

A final report to the Laboratory Directed Research and Development committee on Project 93-ERP-075: ``X-ray laser propagation and coherence: Diagnosing fast-evolving, high-density laser plasmas using X-ray lasers``

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

Wan, A.S.; Cauble, R.; Da Silva, L.B.

1996-02-01

This report summarizes the major accomplishments of this three-year Laboratory Directed Research and Development (LDRD) Exploratory Research Project (ERP) entitled ``X-ray Laser Propagation and Coherence: Diagnosing Fast-evolving, High-density Laser Plasmas Using X-ray Lasers,`` tracking code 93-ERP-075. The most significant accomplishment of this project is the demonstration of a new laser plasma diagnostic: a soft x-ray Mach-Zehnder interferometer using a neonlike yttrium x-ray laser at 155 {angstrom} as the probe source. Detailed comparisons of absolute two-dimensional electron density profiles obtained from soft x-ray laser interferograms and profiles obtained from radiation hydrodynamics codes, such as LASNEX, will allow us to validate andmore » benchmark complex numerical models used to study the physics of laser-plasma interactions. Thus the development of soft x-ray interferometry technique provides a mechanism to probe the deficiencies of the numerical models and is an important tool for, the high-energy density physics and science-based stockpile stewardship programs. The authors have used the soft x-ray interferometer to study a number of high-density, fast evolving, laser-produced plasmas, such as the dynamics of exploding foils and colliding plasmas. They are pursuing the application of the soft x-ray interferometer to study ICF-relevant plasmas, such as capsules and hohlraums, on the Nova 10-beam facility. They have also studied the development of enhanced-coherence, shorter-pulse-duration, and high-brightness x-ray lasers. The utilization of improved x-ray laser sources can ultimately enable them to obtain three-dimensional holographic images of laser-produced plasmas.« less

Method for removing atomic-model bias in macromolecular crystallography

DOEpatents

Terwilliger, Thomas C [Santa Fe, NM

2006-08-01

Structure factor bias in an electron density map for an unknown crystallographic structure is minimized by using information in a first electron density map to elicit expected structure factor information. Observed structure factor amplitudes are combined with a starting set of crystallographic phases to form a first set of structure factors. A first electron density map is then derived and features of the first electron density map are identified to obtain expected distributions of electron density. Crystallographic phase probability distributions are established for possible crystallographic phases of reflection k, and the process is repeated as k is indexed through all of the plurality of reflections. An updated electron density map is derived from the crystallographic phase probability distributions for each one of the reflections. The entire process is then iterated to obtain a final set of crystallographic phases with minimum bias from known electron density maps.

Absolute Definition of Phase Shift in the Elastic Scattering of a Particle from Compound Systems

NASA Technical Reports Server (NTRS)

Temkin, A.

1961-01-01

The projection of the target wave function on the total wave function of a scattered particle interacting with the target system is used to define an absolute phase shift including any multiples of pi. With this definition of the absolute phase shift, one can prove rigorously in the limit of zero energy for s-wave electrons scattered from atomic hydrogen that the triplet phase shift must approach a nonzero multiple of pi. One can further show that at least one pi of this phase shift is not connected with the existence of a bound state of the H- ion.

Device and method for electron beam heating of a high density plasma

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high density plasma in a small localized region. A relativistic electron beam generator produces a high voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target plasma is ionized prior to application of the electron beam by means of a laser or other preionization source. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high density target plasma causing the relativistic electron beam to efficiently deposit its energy into a small localized region within the high density plasma target.

Handling Density Conversion in TPS.

PubMed

Isobe, Tomonori; Mori, Yutaro; Takei, Hideyuki; Sato, Eisuke; Tadano, Kiichi; Kobayashi, Daisuke; Tomita, Tetsuya; Sakae, Takeji

2016-01-01

Conversion from CT value to density is essential to a radiation treatment planning system. Generally CT value is converted to the electron density in photon therapy. In the energy range of therapeutic photon, interactions between photons and materials are dominated with Compton scattering which the cross-section depends on the electron density. The dose distribution is obtained by calculating TERMA and kernel using electron density where TERMA is the energy transferred from primary photons and kernel is a volume considering spread electrons. Recently, a new method was introduced which uses the physical density. This method is expected to be faster and more accurate than that using the electron density. As for particle therapy, dose can be calculated with CT-to-stopping power conversion since the stopping power depends on the electron density. CT-to-stopping power conversion table is also called as CT-to-water-equivalent range and is an essential concept for the particle therapy.

Spectral irradiance calibration in the infrared. I - Ground-based and IRAS broadband calibrations

NASA Technical Reports Server (NTRS)

Cohen, Martin; Walker, Russell G.; Barlow, Michael J.; Deacon, John R.

1992-01-01

Absolutely calibrated versions of realistic model atmosphere calculations for Sirius and Vega by Kurucz (1991) are presented and used as a basis to offer a new absolute calibration of infrared broad and narrow filters. In-band fluxes for Vega are obtained and defined to be zero magnitude at all wavelengths shortward of 20 microns. Existing infrared photometry is used differentially to establish an absolute scale of the new Sirius model, yielding an angular diameter within 1 sigma of the mean determined interferometrically by Hanbury Brown et al. (1974). The use of Sirius as a primary infrared stellar standard beyond the 20 micron region is suggested. Isophotal wavelengths and monochromatic flux densities for both Vega and Sirius are tabulated.

Radiological properties of normoxic polymer gel dosimeters

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

Venning, A.J.; Nitschke, K.N.; Keall, P.J.

2005-04-01

The radiological properties of the normoxic polymer gel dosimeters MAGIC, MAGAS, and MAGAT [methacrylic and ascorbic acid in gelatin initiated by copper; methacrylic acid gelatine gel with ascorbic acid; and methacrylic acid gelatine and tetrakis (hydroxymethyl) phosphonium chloride, respectively] have been investigated. The radiological water equivalence was determined by comparing the polymer gel macroscopic photon and electron interaction cross sections over the energy range from 10 keV to 20 MeV and by Monte Carlo modeling of depth doses. Normoxic polymer gel dosimeters have a high gelatine and monomer concentration and therefore mass density (kg m{sup -3}) up to 3.8% highermore » than water. This results in differences between the cross-section ratios of the normoxic polymer gels and water of up to 3% for the attenuation, energy absorption, and collision stopping power coefficient ratios through the Compton dominant energy range. The mass cross-section ratios were within 2% of water except for the mass attenuation and energy absorption coefficients ratios, which showed differences with water of up to 6% for energies less than 100 keV. Monte Carlo modeling was undertaken for the polymer gel dosimeters to model the electron and photon transport resulting from a 6 MV photon beam. The absolute percentage differences between gel and water were within 1% and the relative percentage differences were within 3.5%. The results show that the MAGAT gel formulation is the most radiological water equivalent of the normoxic polymer gel dosimeters investigated due to its lower mass density measurement compared with MAGAS and MAGIC gels.« less

An energy confinement study of the MST (Madison Symmetric Torus) reversed field pinch using a Thomson scattering diagnostic

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

Den Hartog, D.J.

1989-11-01

Thomson scattering measurements of the central electron temperature and density during the plasma current peak have been performed on the MST Reversed Field Pinch (RFP). This Thomson scattering diagnostic was calibrated for absolute electron density measurements. These measurements of T{sub e} and n{sub e}, when combined with profile assumptions, were used to calculate estimates of energy confinement time ({tau}{sub E}) and poloidal beta ({beta}{sub {theta}}). A standard discharge with I{sub p} {approx} 400 kA, F {approx} {minus}0.1, and {theta} {approx} 1.6 typically exhibited T{sub e} {approx} 275 eV, n{sub e} {approx} 2.0 {times} 10{sup 13} cm{sup {minus}3}, {tau}{sub E} {le}more » 1 ms, and {beta}{sub {theta}} {le} 8%. The results of a limited plasma current scaling study did not indicate a strong scaling of T{sub e} or {tau}{sub E} with I{sub p}. The Thomson scattering diagnostic was used in conjunction with a bolometer, VUV radiation monitor, and edge magnetic coils to study the loss of energy from the plasma. Results indicate that thermal transport from stochastic magnetic fields, particle loss, and radiation are important energy loss processes. The experiments done for this study included an F-scan, a paddle limiter insertion series, and an argon doping series. The plasma maintained a constant {beta}{tau} during these perturbation experiments, suggesting that increases in one energy loss channel are compensated by drops in other channels and increases in input power to the plasma.« less

An energy-confinement study of the MST reversed-field pinch using a Thomson-scattering diagnostic

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

Den Hartog, D.J.

1989-01-01

Thomson scattering measurements of the central electron temperature and density during the plasma current peak have been performed on the MST Reversed Field Pinch (RFP). This Thomson scattering diagnostic was calibrated for absolute electron density measurements. These measurements of T{sub e} and n{sub e}, when combined with profile assumptions, were used to calculate estimates of energy confinement time ({tau}{sub E}) and poloidal beta ({beta}{sub {theta}}). A standard discharge with I{sub p} {approx} 400 kA, F {approx} {minus}0.1, and {theta} {approx} 1.6 typically exhibited T{sub e} {approx} 275 eV, n{sub e} {approx} 2.0 {times} 10{sup 13} cm{sup {minus}3}, {tau}{sub E}

Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach.

PubMed

Bannwarth, Christoph; Seibert, Jakob; Grimme, Stefan

2016-05-01

The electronic circular dichroism (ECD) spectrum of the recently synthesized [16]helicene and a derivative comprising two triisopropylsilyloxy protection groups was computed by means of the very efficient simplified time-dependent density functional theory (sTD-DFT) approach. Different from many previous ECD studies of helicenes, nonequilibrium structure effects were accounted for by computing ECD spectra on "snapshots" obtained from a molecular dynamics (MD) simulation including solvent molecules. The trajectories are based on a molecule specific classical potential as obtained from the recently developed quantum chemically derived force field (QMDFF) scheme. The reduced computational cost in the MD simulation due to the use of the QMDFF (compared to ab-initio MD) as well as the sTD-DFT approach make realistic spectral simulations feasible for these compounds that comprise more than 100 atoms. While the ECD spectra of [16]helicene and its derivative computed vertically on the respective gas phase, equilibrium geometries show noticeable differences, these are "washed" out when nonequilibrium structures are taken into account. The computed spectra with two recommended density functionals (ωB97X and BHLYP) and extended basis sets compare very well with the experimental one. In addition we provide an estimate for the missing absolute intensities of the latter. The approach presented here could also be used in future studies to capture nonequilibrium effects, but also to systematically average ECD spectra over different conformations in more flexible molecules. Chirality 28:365-369, 2016. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Estimation of Hammett sigma constants of substituted benzenes through accurate density-functional calculation of core-electron binding energy shifts

NASA Astrophysics Data System (ADS)

Takahata, Yuji; Chong, Delano P.

For substituted benzenes such as (p-F-C6H4-Z), Linderberg et al. 1 demonstrated the validity of an equation similar to: ΔCEBE ≈ κσ, where ΔCEBE is the difference in core-electron binding energies (CEBEs) of the fluorinated carbon in p-F-C6H4-Z and that in FC6H5, the parameter κ is a function of the type of reaction, and σ is the Hammett substituent (σ) constant. In this work, CEBEs of ring carbon atoms for a series of para disubstituted molecules p-F-C6H4-Z were first calculated using Density Functional Theory (DFT) with the scheme ΔEKS (PW86-PW91)/TZP+Crel//HF/6-31G*. An average absolute deviation of 0.13 eV from experiment was obtained for the CEBEs. Then we performed a linear regression analysis in the form of Y = A+B*X for a plot of Hammett σp constants against calculated shifts ΔCEBEs (in eV) for the fluorinated carbon. The results were: A = -0.08 and B = 1.01, with correlation coefficient R = 0.973, standard deviation = 0.12, and P < 0.0001. The intercept A of the fitted line, close to zero, shows that the Hammett σp constant is proportional to the calculated ΔCEBEs. On the other hand, the slope B of the straight line gives an estimate of the parameter κ. Similar statistical correlations were obtained for the carbon atoms ortho and meta to the substituent Z.

X-Ray Sum Frequency Diffraction for Direct Imaging of Ultrafast Electron Dynamics

NASA Astrophysics Data System (ADS)

Rouxel, Jérémy R.; Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

2018-06-01

X-ray diffraction from molecules in the ground state produces an image of their charge density, and time-resolved x-ray diffraction can thus monitor the motion of the nuclei. However, the density change of excited valence electrons upon optical excitation can barely be monitored with regular diffraction techniques due to the overwhelming background contribution of the core electrons. We present a nonlinear x-ray technique made possible by novel free electron laser sources, which provides a spatial electron density image of valence electron excitations. The technique, sum frequency generation carried out with a visible pump and a broadband x-ray diffraction pulse, yields snapshots of the transition charge densities, which represent the electron density variations upon optical excitation. The technique is illustrated by ab initio simulations of transition charge density imaging for the optically induced electronic dynamics in a donor or acceptor substituted stilbene.

Anomalous evolution of Ar metastable density with electron density in high density Ar discharge

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

Park, Min; Chang, Hong-Young; You, Shin-Jae

2011-10-15

Recently, an anomalous evolution of argon metastable density with plasma discharge power (electron density) was reported [A. M. Daltrini, S. A. Moshkalev, T. J. Morgan, R. B. Piejak, and W. G. Graham, Appl. Phys. Lett. 92, 061504 (2008)]. Although the importance of the metastable atom and its density has been reported in a lot of literature, however, a basic physics behind the anomalous evolution of metastable density has not been clearly understood yet. In this study, we investigated a simple global model to elucidate the underlying physics of the anomalous evolution of argon metastable density with the electron density. Onmore » the basis of the proposed simple model, we reproduced the anomalous evolution of the metastable density and disclosed the detailed physics for the anomalous result. Drastic changes of dominant mechanisms for the population and depopulation processes of Ar metastable atoms with electron density, which take place even in relatively low electron density regime, is the clue to understand the result.« less

MAVEN observations of dayside peak electron densities in the ionosphere of Mars

NASA Astrophysics Data System (ADS)

Vogt, Marissa F.; Withers, Paul; Fallows, Kathryn; Andersson, Laila; Girazian, Zachary; Mahaffy, Paul R.; Benna, Mehdi; Elrod, Meredith K.; Connerney, John E. P.; Espley, Jared R.; Eparvier, Frank G.; Jakosky, Bruce M.

2017-01-01

The peak electron density in the dayside Martian ionosphere is a valuable diagnostic of the state of the ionosphere. Its dependence on factors like the solar zenith angle, ionizing solar irradiance, neutral scale height, and electron temperature has been well studied. The Mars Atmosphere and Volatile EvolutioN spacecraft's September 2015 "deep dip" orbits, in which the orbital periapsis was lowered to 125 km, provided the first opportunity since Viking to sample in situ a complete dayside electron density profile including the main peak. Here we present peak electron density measurements from 37 deep dip orbits and describe conditions at the altitude of the main peak, including the electron temperature and composition of the ionosphere and neutral atmosphere. We find that the dependence of the peak electron density and the altitude of the main peak on solar zenith angle are well described by analytical photochemical theory. Additionally, we find that the electron temperatures at the main peak display a dependence on solar zenith angle that is consistent with the observed variability in the peak electron density. Several peak density measurements were made in regions of large crustal magnetic field, but there is no clear evidence that the crustal magnetic field strength influences the peak electron density, peak altitude, or electron temperature. Finally, we find that the fractional abundance of O2+ and CO2+ at the peak altitude is variable but that the two species together consistently represent 95% of the total ion density.

Statistical variability and confidence intervals for planar dose QA pass rates

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

Bailey, Daniel W.; Nelms, Benjamin E.; Attwood, Kristopher

Purpose: The most common metric for comparing measured to calculated dose, such as for pretreatment quality assurance of intensity-modulated photon fields, is a pass rate (%) generated using percent difference (%Diff), distance-to-agreement (DTA), or some combination of the two (e.g., gamma evaluation). For many dosimeters, the grid of analyzed points corresponds to an array with a low areal density of point detectors. In these cases, the pass rates for any given comparison criteria are not absolute but exhibit statistical variability that is a function, in part, on the detector sampling geometry. In this work, the authors analyze the statistics ofmore » various methods commonly used to calculate pass rates and propose methods for establishing confidence intervals for pass rates obtained with low-density arrays. Methods: Dose planes were acquired for 25 prostate and 79 head and neck intensity-modulated fields via diode array and electronic portal imaging device (EPID), and matching calculated dose planes were created via a commercial treatment planning system. Pass rates for each dose plane pair (both centered to the beam central axis) were calculated with several common comparison methods: %Diff/DTA composite analysis and gamma evaluation, using absolute dose comparison with both local and global normalization. Specialized software was designed to selectively sample the measured EPID response (very high data density) down to discrete points to simulate low-density measurements. The software was used to realign the simulated detector grid at many simulated positions with respect to the beam central axis, thereby altering the low-density sampled grid. Simulations were repeated with 100 positional iterations using a 1 detector/cm{sup 2} uniform grid, a 2 detector/cm{sup 2} uniform grid, and similar random detector grids. For each simulation, %/DTA composite pass rates were calculated with various %Diff/DTA criteria and for both local and global %Diff normalization techniques. Results: For the prostate and head/neck cases studied, the pass rates obtained with gamma analysis of high density dose planes were 2%-5% higher than respective %/DTA composite analysis on average (ranging as high as 11%), depending on tolerances and normalization. Meanwhile, the pass rates obtained via local normalization were 2%-12% lower than with global maximum normalization on average (ranging as high as 27%), depending on tolerances and calculation method. Repositioning of simulated low-density sampled grids leads to a distribution of possible pass rates for each measured/calculated dose plane pair. These distributions can be predicted using a binomial distribution in order to establish confidence intervals that depend largely on the sampling density and the observed pass rate (i.e., the degree of difference between measured and calculated dose). These results can be extended to apply to 3D arrays of detectors, as well. Conclusions: Dose plane QA analysis can be greatly affected by choice of calculation metric and user-defined parameters, and so all pass rates should be reported with a complete description of calculation method. Pass rates for low-density arrays are subject to statistical uncertainty (vs. the high-density pass rate), but these sampling errors can be modeled using statistical confidence intervals derived from the sampled pass rate and detector density. Thus, pass rates for low-density array measurements should be accompanied by a confidence interval indicating the uncertainty of each pass rate.« less

Absolute Power Spectral Density Changes in the Magnetoencephalographic Activity During the Transition from Childhood to Adulthood.

PubMed

Gómez, Carlos M; Rodríguez-Martínez, Elena I; Fernández, Alberto; Maestú, Fernando; Poza, Jesús; Gómez, Carlos

2017-01-01

The aim of this study was to define the pattern of reduction in absolute power spectral density (PSD) of magnetoencephalography (MEG) signals throughout development. Specifically, we wanted to explore whether the human skull's high permeability for electromagnetic fields would allow us to question whether the pattern of absolute PSD reduction observed in the human electroencephalogram is due to an increase in the skull's resistive properties with age. Furthermore, the topography of the MEG signals during maturation was explored, providing additional insights about the areas and brain rhythms related to late maturation in the human brain. To attain these goals, spontaneous MEG activity was recorded from 148 sensors in a sample of 59 subjects divided into three age groups: children/adolescents (7-14 years), young adults (17-20 years) and adults (21-26 years). Statistical testing was carried out by means of an analysis of variance (ANOVA), with "age group" as between-subject factor and "sensor group" as within-subject factor. Additionally, correlations of absolute PSD with age were computed to assess the influence of age on the spectral content of MEG signals. Results showed a broadband PSD decrease in frontal areas, which suggests the late maturation of this region, but also a mild increase in high frequency PSD with age in posterior areas. These findings suggest that the intensity of the neural sources during spontaneous brain activity decreases with age, which may be related to synaptic pruning.

Correlation between Na/K ratio and electron densities in blood samples of breast cancer patients.

PubMed

Topdağı, Ömer; Toker, Ozan; Bakırdere, Sezgin; Bursalıoğlu, Ertuğrul Osman; Öz, Ersoy; Eyecioğlu, Önder; Demir, Mustafa; İçelli, Orhan

2018-05-31

The main purpose of this study was to investigate the relationship between the electron densities and Na/K ratio which has important role in breast cancer disease. Determinations of sodium and potassium concentrations in blood samples performed with inductive coupled plasma-atomic emission spectrometry. Electron density values of blood samples were determined via ZXCOM. Statistical analyses were performed for electron densities and Na/K ratio including Kolmogorov-Smirnov normality tests, Spearman's rank correlation test and Mann-Whitney U test. It was found that the electron densities significantly differ between control and breast cancer groups. In addition, statistically significant positive correlation was found between the electron density and Na/K ratios in breast cancer group.

Plasma volume methodology: Evans blue, hemoglobin-hematocrit, and mass density transformations

NASA Technical Reports Server (NTRS)

Greenleaf, J. E.; Hinghofer-Szalkay, H.

1985-01-01

Methods for measuring absolute levels and changes in plasma volume are presented along with derivations of pertinent equations. Reduction in variability of the Evans blue dye dilution technique using chromatographic column purification suggests that the day-to-day variability in the plasma volume in humans is less than + or - 20 m1. Mass density determination using the mechanical-oscillator technique provides a method for measuring vascular fluid shifts continuously for assessing the density of the filtrate, and for quantifying movements of protein across microvascular walls. Equations for the calculation of volume and density of shifted fluid are presented.

Assessing agreement between malaria slide density readings.

PubMed

Alexander, Neal; Schellenberg, David; Ngasala, Billy; Petzold, Max; Drakeley, Chris; Sutherland, Colin

2010-01-04

Several criteria have been used to assess agreement between replicate slide readings of malaria parasite density. Such criteria may be based on percent difference, or absolute difference, or a combination. Neither the rationale for choosing between these types of criteria, nor that for choosing the magnitude of difference which defines acceptable agreement, are clear. The current paper seeks a procedure which avoids the disadvantages of these current options and whose parameter values are more clearly justified. Variation of parasite density within a slide is expected, even when it has been prepared from a homogeneous sample. This places lower limits on sensitivity and observer agreement, quantified by the Poisson distribution. This means that, if a criterion of fixed percent difference criterion is used for satisfactory agreement, the number of discrepant readings is over-estimated at low parasite densities. With a criterion of fixed absolute difference, the same happens at high parasite densities. For an ideal slide, following the Poisson distribution, a criterion based on a constant difference in square root counts would apply for all densities. This can be back-transformed to a difference in absolute counts, which, as expected, gives a wider range of acceptable agreement at higher average densities. In an example dataset from Tanzania, observed differences in square root counts correspond to a 95% limits of agreement of -2,800 and +2,500 parasites/microl at average density of 2,000 parasites/microl, and -6,200 and +5,700 parasites/microl at 10,000 parasites/microl. However, there were more outliers beyond those ranges at higher densities, meaning that actual coverage of these ranges was not a constant 95%, but decreased with density. In a second study, a trial of microscopist training, the corresponding ranges of agreement are wider and asymmetrical: -8,600 to +5,200/microl, and -19,200 to +11,700/microl, respectively. By comparison, the optimal limits of agreement, corresponding to Poisson variation, are +/- 780 and +/- 1,800 parasites/microl, respectively. The focus of this approach on the volume of blood read leads to other conclusions. For example, no matter how large a volume of blood is read, some densities are too low to be reliably detected, which in turn means that disagreements on slide positivity may simply result from within-slide variation, rather than reading errors. The proposed method defines limits of acceptable agreement in a way which allows for the natural increase in variability with parasite density. This includes defining the levels of between-reader variability, which are consistent with random variation: disagreements within these limits should not trigger additional readings. This approach merits investigation in other settings, in order to determine both the extent of its applicability, and appropriate numerical values for limits of agreement.

Atomic, Molecular, and Optical Physics: Optical Excitation Function of H(1s-2p) Produced by electron Impact from Threshold to 1.8 keV

NASA Technical Reports Server (NTRS)

James, G. K.; Slevin, J. A.; Shemansky, D. E.; McConkey, J. W.; Bray, I.; Dziczek, D.; Kanik, I.; Ajello, J. M.

1997-01-01

The optical excitation function of prompt Lyman-Alpha radiation, produced by electron impact on atomic hydrogen, has been measured over the extended energy range from threshold to 1.8 keV. Measurements were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source. A vacuum-ultraviolet mono- chromator system was used to measure the emitted Lyman-Alpha radiation. The absolute H(1s-2p) electron impact excitation cross section was obtained from the experimental optical excitation function by normalizing to the accepted optical oscillator strength, with corrections for polarization and cascade. Statistical and known systematic uncertainties in our data range from +/- 4% near threshold to +/- 2% at 1.8 keV. Multistate coupling affecting the shape of the excitation function up to 1 keV impact energy is apparent in both the present experimental data and present theoretical results obtained with convergent close- coupling (CCC) theory. This shape function effect leads to an uncertainty in absolute cross sections at the 10% level in the analysis of the experimental data. The derived optimized absolute cross sections are within 7% of the CCC calculations over the 14 eV-1.8 keV range. The present CCC calculations converge on the Bethe- Fano profile for H(1s-2p) excitation at high energy. For this reason agreement with the CCC values to within 3% is achieved in a nonoptimal normalization of the experimental data to the Bethe-Fano profile. The fundamental H(1s-2p) electron impact cross section is thereby determined to an unprecedented accuracy over the 14 eV - 1.8 keV energy range.

A generalised random encounter model for estimating animal density with remote sensor data.

PubMed

Lucas, Tim C D; Moorcroft, Elizabeth A; Freeman, Robin; Rowcliffe, J Marcus; Jones, Kate E

2015-05-01

Wildlife monitoring technology is advancing rapidly and the use of remote sensors such as camera traps and acoustic detectors is becoming common in both the terrestrial and marine environments. Current methods to estimate abundance or density require individual recognition of animals or knowing the distance of the animal from the sensor, which is often difficult. A method without these requirements, the random encounter model (REM), has been successfully applied to estimate animal densities from count data generated from camera traps. However, count data from acoustic detectors do not fit the assumptions of the REM due to the directionality of animal signals.We developed a generalised REM (gREM), to estimate absolute animal density from count data from both camera traps and acoustic detectors. We derived the gREM for different combinations of sensor detection widths and animal signal widths (a measure of directionality). We tested the accuracy and precision of this model using simulations of different combinations of sensor detection widths and animal signal widths, number of captures and models of animal movement.We find that the gREM produces accurate estimates of absolute animal density for all combinations of sensor detection widths and animal signal widths. However, larger sensor detection and animal signal widths were found to be more precise. While the model is accurate for all capture efforts tested, the precision of the estimate increases with the number of captures. We found no effect of different animal movement models on the accuracy and precision of the gREM.We conclude that the gREM provides an effective method to estimate absolute animal densities from remote sensor count data over a range of sensor and animal signal widths. The gREM is applicable for count data obtained in both marine and terrestrial environments, visually or acoustically (e.g. big cats, sharks, birds, echolocating bats and cetaceans). As sensors such as camera traps and acoustic detectors become more ubiquitous, the gREM will be increasingly useful for monitoring unmarked animal populations across broad spatial, temporal and taxonomic scales.

Effect of the gas flow rate on the spatiotemporal distribution of Ar(1s5) absolute densities in a ns pulsed plasma jet impinging on a glass surface

NASA Astrophysics Data System (ADS)

Gazeli, K.; Bauville, G.; Fleury, M.; Jeanney, P.; Neveu, O.; Pasquiers, S.; Santos Sousa, J.

2018-06-01

This work presents spatial (axial-z and transversal-y) and temporal distributions of Ar(1s5) metastable absolute densities in an atmospheric pressure argon micro-plasma jet impinging on an ungrounded glass surface. Guided streamers are generated with a DBD device driven by pulsed positive high voltages of 6 kV in amplitude, 224 +/- 3 ns in FWHM and 20 kHz in frequency. The argon flow rate is varied between 200 and 600 sccm. The glass plate is placed at 5 mm away from the reactor’s nozzle and perpendicular to the streamers propagation. At these conditions, a diffuse stable discharge is established after the passage of the streamers allowing the quantification of the Ar(1s5) absolute density by means of a conventional TDLAS technique coupled with emission spectroscopy and ICCD imaging. The good reproducibility of the absorption signals is demonstrated. The experiments show the strong dependence of the maximum density ({0.5-4}× {10}13 {{{cm}}}-3) on the gas flow rate and the axial and transversal position. At 200 sccm, high maximum densities (> 2.4× {10}13 {{{cm}}}-3) are obtained in a small area close to the plasma source, while with increasing flow rate this area expands towards the glass plate. In the transversal direction, density maxima are obtained in a small zone around the propagation axis of the streamers. Finally, a noticeable increase is measured on the Ar(1s5) effective lifetime close to the glass surface by varying the flow rate from 200 to 600 sccm. In overall, the effective lifetime varies between ∼25 and ∼550 ns, depending on the gas flow rate and the values of z and y coordinates. The results obtained suggest that the present system can be implemented in various applications and particularly in what concerns the detection of weakly volatile organic compounds present in trace amounts on different surfaces.

DFT benchmark study for the oxidative addition of CH 4 to Pd. Performance of various density functionals

NASA Astrophysics Data System (ADS)

de Jong, G. Theodoor; Geerke, Daan P.; Diefenbach, Axel; Matthias Bickelhaupt, F.

2005-06-01

We have evaluated the performance of 24 popular density functionals for describing the potential energy surface (PES) of the archetypal oxidative addition reaction of the methane C-H bond to the palladium atom by comparing the results with our recent ab initio [CCSD(T)] benchmark study of this reaction. The density functionals examined cover the local density approximation (LDA), the generalized gradient approximation (GGA), meta-GGAs as well as hybrid density functional theory. Relativistic effects are accounted for through the zeroth-order regular approximation (ZORA). The basis-set dependence of the density-functional-theory (DFT) results is assessed for the Becke-Lee-Yang-Parr (BLYP) functional using a hierarchical series of Slater-type orbital (STO) basis sets ranging from unpolarized double-ζ (DZ) to quadruply polarized quadruple-ζ quality (QZ4P). Stationary points on the reaction surface have been optimized using various GGA functionals, all of which yield geometries that differ only marginally. Counterpoise-corrected relative energies of stationary points are converged to within a few tenths of a kcal/mol if one uses the doubly polarized triple-ζ (TZ2P) basis set and the basis-set superposition error (BSSE) drops to 0.0 kcal/mol for our largest basis set (QZ4P). Best overall agreement with the ab initio benchmark PES is achieved by functionals of the GGA, meta-GGA, and hybrid-DFT type, with mean absolute errors of 1.3-1.4 kcal/mol and errors in activation energies ranging from +0.8 to -1.4 kcal/mol. Interestingly, the well-known BLYP functional compares very reasonably with an only slightly larger mean absolute error of 2.5 kcal/mol and an underestimation by -1.9 kcal/mol of the overall barrier (i.e., the difference in energy between the TS and the separate reactants). For comparison, with B3LYP we arrive at a mean absolute error of 3.8 kcal/mol and an overestimation of the overall barrier by 4.5 kcal/mol.

Absolute photoionization cross sections of atomic oxygen

NASA Technical Reports Server (NTRS)

Samson, J. A. R.; Pareek, P. N.

1982-01-01

The absolute values of photoionization cross sections of atomic oxygen were measured from the ionization threshold to 120 A. An auto-ionizing resonance belonging to the 2S2P4(4P)3P(3Do, 3So) transition was observed at 479.43 A and another line at 389.97 A. The experimental data is in excellent agreement with rigorous close-coupling calculations that include electron correlations in both the initial and final states.

Absolute photoionization cross sections of atomic oxygen

NASA Technical Reports Server (NTRS)

Samson, J. A. R.; Pareek, P. N.

1985-01-01

The absolute values of photoionization cross sections of atomic oxygen were measured from the ionization threshold to 120 A. An auto-ionizing resonance belonging to the 2S2P4(4P)3P(3Do, 3So) transition was observed at 479.43 A and another line at 389.97 A. The experimental data is in excellent agreement with rigorous close-coupling calculations that include electron correlations in both the initial and final states.

Device and method for electron beam heating of a high density plasma

DOEpatents

Thode, L.E.

A device and method for relativistic electron beam heating of a high density plasma in a small localized region are described. A relativistic electron beam generator produces a high voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10/sup 17/ to 10/sup 20/.

Distribution of E/N and N/e/ in a cross-flow electric discharge laser. [electric field to neutral gas density and electron number density

NASA Technical Reports Server (NTRS)

Dunning, J. W., Jr.; Lancashire, R. B.; Manista, E. J.

1976-01-01

Measurements have been conducted of the effect of the convection of ions and electrons on the discharge characteristics in a large scale laser. The results are presented for one particular distribution of ballast resistance. Values of electric field, current density, input power density, ratio of electric field to neutral gas density (E/N), and electron number density were calculated on the basis of measurements of the discharge properties. In a number of graphs, the E/N ratio, current density, power density, and electron density are plotted as a function of row number (downstream position) with total discharge current and gas velocity as parameters. From the dependence of the current distribution on the total current, it appears that the electron production in the first two rows significantly affects the current flowing in the succeeding rows.

Some novel features in 2D non-Abelian theory: BRST approach

NASA Astrophysics Data System (ADS)

Srinivas, N.; Kumar, S.; Kureel, B. K.; Malik, R. P.

2017-08-01

Within the framework of Becchi-Rouet-Stora-Tyutin (BRST) formalism, we discuss some novel features of a two (1+1)-dimensional (2D) non-Abelian 1-form gauge theory (without any interaction with matter fields). Besides the usual off-shell nilpotent and absolutely anticommutating (anti-)BRST symmetry transformations, we discuss the off-shell nilpotent and absolutely anticommutating (anti-)co-BRST symmetry transformations. Particularly, we lay emphasis on the existence of the coupled (but equivalent) Lagrangian densities of the 2D non-Abelian theory in view of the presence of (anti-)co-BRST symmetry transformations where we pin-point some novel features associated with the Curci-Ferrari (CF-)type restrictions. We demonstrate that these CF-type restrictions can be incorporated into the (anti-)co-BRST invariant Lagrangian densities through the fermionic Lagrange multipliers which carry specific ghost numbers. The modified versions of the Lagrangian densities (where we get rid of the new CF-type restrictions) respect some precise symmetries as well as a couple of symmetries with CF-type constraints. These observations are completely novel as far as the BRST formalism, with proper (anti-)co-BRST symmetries, is concerned.

On the distinction between open and closed economies.

PubMed Central

Timberlake, W; Peden, B F

1987-01-01

Open and closed economies have been assumed to produce opposite relations between responding and the programmed density of reward (the amount of reward divided by its cost). Experimental procedures that are treated as open economies typically dissociate responding and total reward by providing supplemental income outside the experimental session; procedures construed as closed economies do not. In an open economy responding is assumed to be directly related to reward density, whereas in a closed economy responding is assumed to be inversely related to reward density. In contrast to this predicted correlation between response-reward relations and type of economy, behavior regulation theory predicts both direct and inverse relations in both open and closed economies. Specifically, responding should be a bitonic function of reward density regardless of the type of economy and is dependent only on the ratio of the schedule terms rather than on their absolute size. These predictions were tested by four experiments in which pigeons' key pecking produced food on fixed-ratio and variable-interval schedules over a range of reward magnitudes and under several open- and closed-economy procedures. The results better supported the behavior regulation view by showing a general bitonic function between key pecking and food density in all conditions. In most cases, the absolute size of the schedule requirement and the magnitude of reward had no effect; equal ratios of these terms produced approximately equal responding. PMID:3625103

Impact of NO2 horizontal heterogeneity on tropospheric NO2 vertical columns retrieved from satellite, multi-axis differential optical absorption spectroscopy, and in situ measurements

NASA Astrophysics Data System (ADS)

Mendolia, D.; D'Souza, R. J. C.; Evans, G. J.; Brook, J.

2013-01-01

Tropospheric NO2 vertical column densities were retrieved for the first time in Toronto, Canada using three methods of differing spatial scales. Remotely-sensed NO2 vertical column densities, retrieved from multi-axis differential optical absorption spectroscopy and satellite remote sensing, were evaluated by comparison with in situ vertical column densities derived using a pair of chemiluminescence monitors situated 0.01 and 0.5 km above ground level. The chemiluminescence measurements were corrected for the influence of NOz, which reduced the NO2 concentrations at 0.01 and 0.5 km by 8 ± 1% and 12 ± 1%, respectively. The average absolute decrease in the chemiluminescence NO2 measurement as a result of this correction was less than 1 ppb. Good correlation was observed between the remotely sensed and in situ NO2 vertical column densities (Pearson R ranging from 0.68 to 0.79), but the in situ vertical column densities were 27% to 55% greater than the remotely-sensed columns. These results indicate that NO2 horizontal heterogeneity strongly impacted the magnitude of the remotely-sensed columns. The in situ columns reflected an urban environment with major traffic sources, while the remotely-sensed NO2 vertical column densities were representative of the region, which included spatial heterogeneity introduced by residential neighbourhoods and Lake Ontario. Despite the difference in absolute values, the reasonable correlation between the vertical column densities determined by three distinct methods increased confidence in the validity of the values provided by each of the methods.

Radiation source

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high-density plasma in a small localized region. A relativistic electron beam generator or accelerator produces a high-voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low-density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high-density target plasma which typically comprises DT, DD, or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target gas is ionized prior to application of the relativistic electron beam by means of a laser or other preionization source to form a plasma. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high-density target plasma causing the relativistic electron beam to efficiently deposit its energy into a small localized region of the high-density plasma target.

Direct comparison of Viking 2.3-GHz signal phase fluctuation and columnar electron density between 2 and 160 solar radii

NASA Technical Reports Server (NTRS)

Berman, A. L.; Wackley, J. A.; Hietzke, W. H.

1982-01-01

The relationship between solar wind induced signal phase fluctuation and solar wind columnar electron density has been the subject of intensive analysis during the last two decades. In this article, a sizeable volume of 2.3-GHz signal phase fluctuation and columnar electron density measurements separately and concurrently inferred from Viking spacecraft signals are compared as a function of solar geometry. These data demonstrate that signal phase fluctuation and columnar electron density are proportional over a very wide span of solar elongation angle. A radially dependent electron density model which provides a good fit to the columnar electron density measurements and, when appropriately scaled, to the signal phase fluctuation measurements, is given. This model is also in good agreement with K-coronameter observations at 2 solar radii (2r0), with pulsar time delay measurements at 10r0, and with spacecraft in situ electron density measurements at 1 AU.

Electron (charge) density studies of cellulose models

USDA-ARS?s Scientific Manuscript database

Introductory material first describes electron density approaches and demonstrates visualization of electron lone pairs and bonding as concentrations of electron density. Then it focuses on the application of Bader’s Quantum Theory of Atoms-in-Molecules (AIM) to cellulose models. The purpose of the ...

Electron densities in the ionosphere of Mars: A comparison of MARSIS and radio occultation measurements

NASA Astrophysics Data System (ADS)

Vogt, Marissa F.; Withers, Paul; Fallows, Kathryn; Flynn, Casey L.; Andrews, David J.; Duru, Firdevs; Morgan, David D.

2016-10-01

Radio occultation electron densities measurements from the Mariner 9 and Viking spacecraft, which orbited Mars in the 1970s, have recently become available in a digital format. These data are highly complementary to the radio occultation electron density profiles from Mars Global Surveyor, which were restricted in solar zenith angle and altitude. We have compiled data from the Mariner 9, Viking, and Mars Global Surveyor radio occultation experiments for comparison to electron density measurements made by Mars Advanced Radar for Subsurface and Ionosphere Sounding (MARSIS), the topside radar sounder on Mars Express, and MARSIS-based empirical density models. We find that the electron densities measured by radio occultation are in generally good agreement with the MARSIS data and model, especially near the altitude of the peak electron density but that the MARSIS data and model display a larger plasma scale height than the radio occultation profiles at altitudes between the peak density and 200 km. Consequently, the MARSIS-measured and model electron densities are consistently larger than radio occultation densities at altitudes 200-300 km. Finally, we have analyzed transitions in the topside ionosphere, at the boundary between the photochemically controlled and transport-controlled regions, and identified the average transition altitude, or altitude at which a change in scale height occurs. The average transition altitude is 200 km in the Mariner 9 and Viking radio occultation profiles and in profiles of the median MARSIS radar sounding electron densities.

Music Technology in the Preschool? Absolutely!

ERIC Educational Resources Information Center

Nardo, Rachel

2008-01-01

Most music educators are unaware that one of the earliest known electronic music keyboards for children dates back to 1952. It was unsophisticated in appearance, but much like the inventions of today, the mid-century electronic musical toy piqued the interest of children, and they begged their parents to buy it for them. The invention was named…

A rare gas optics-free absolute photon flux and energy analyzer for solar and planetary observations

NASA Technical Reports Server (NTRS)

Judge, Darrell L.

1994-01-01

We have developed a prototype spectrometer for space applications requiring long term absolute EUV photon flux measurements. In this recently developed spectrometer, the energy spectrum of the incoming photons is transformed directly into an electron energy spectrum by taking advantage of the photoelectric effect in one of several rare gases at low pressures. Using an electron energy spectrometer, followed by an electron multiplier detector, pulses due to individual electrons are counted. The overall efficiency of this process can be made essentially independent of gain drifts in the signal path, and the secular degradation of optical components which is often a problem in other techniques is avoided. A very important feature of this approach is its freedom from the problem of overlapping spectral orders that plagues grating EUV spectrometers. An instrument with these features has not been flown before, but is essential to further advances in our understanding of solar EUV flux dynamics, and the coupled dynamics of terrestrial and planetary atmospheres. The detailed characteristics of this optics-free spectrometer are presented in the publications section.

Differential cross sections for electron-impact excitation of the electronic states of pyrimidine

NASA Astrophysics Data System (ADS)

Brunger, Michael; Jones, Darryl; Bellm, Susan

2012-06-01

Pyrimidine (C4N2H4) is an important molecule, as it forms the basis of larger biomolecules, such as the DNA bases thymine, cytosine and uracil. There is a pressing demand for low-energy electron scattering data from such biological analogs in order to model radiation induced damage [1]. We therefore present the first measurements for absolute differential cross section data for low-energy electron-impact excitation of the electronic states of pyrimidine. The present measurements were performed using a crossed-beam apparatus [2] for incident electron energies ranging between 15 to 50eV while covering a 10 to 90^o angular range. Here the absolute scale has been determined through a normalisation to the recently measured elastic scattering differential cross section data for pyrimidine [3]. [1] F. Ferreira da Silva, D. Almeida, G. Martins, A. R. Milosavljevic, B. P. Marinkovic, S. V. Hoffmann, N. J. Mason, Y. Nunes, G. Garcia and P. Limao-Vieira, Phys Chem Chem Phys 12, 6717 (2010). [2] M. J. Brunger and P. J. O. Teubner, Phys Rev A 41, 1413 (1990). [3] P. Palihawadana, J. Sullivan, M. Brunger, C. Winstead, V. McKoy, G. Garcia, F. Blanco and S. Buckman, Phys Rev A 84, 062702 (2011).

Nitric oxide kinetics in the afterglow of a diffuse plasma filament

NASA Astrophysics Data System (ADS)

Burnette, D.; Montello, A.; Adamovich, I. V.; Lempert, W. R.

2014-08-01

A suite of laser diagnostics is used to study kinetics of vibrational energy transfer and plasma chemical reactions in a nanosecond pulse, diffuse filament electric discharge and afterglow in N2 and dry air at 100 Torr. Laser-induced fluorescence of NO and two-photon absorption laser-induced fluorescence of O and N atoms are used to measure absolute, time-resolved number densities of these species after the discharge pulse, and picosecond coherent anti-Stokes Raman spectroscopy is used to measure time-resolved rotational temperature and ground electronic state N2(v = 0-4) vibrational level populations. The plasma filament diameter, determined from plasma emission and NO planar laser-induced fluorescence images, remains nearly constant after the discharge pulse, over a few hundred microseconds, and does not exhibit expansion on microsecond time scale. Peak temperature in the discharge and the afterglow is low, T ≈ 370 K, in spite of significant vibrational nonequilibrium, with peak N2 vibrational temperature of Tv ≈ 2000 K. Significant vibrational temperature rise in the afterglow is likely caused by the downward N2-N2 vibration-vibration (V-V) energy transfer. Simple kinetic modeling of time-resolved N, O, and NO number densities in the afterglow, on the time scale longer compared to relaxation and quenching time of excited species generated in the plasma, is in good agreement with the data. In nitrogen, the N atom density after the discharge pulse is controlled by three-body recombination and radial diffusion. In air, N, NO and O concentrations are dominated by the reverse Zel'dovich reaction, N + NO → N2 + O, and ozone formation reaction, O + O2 + M → O3 + M, respectively. The effect of vibrationally excited nitrogen molecules and excited N atoms on NO formation kinetics is estimated to be negligible. The results suggest that NO formation in the nanosecond pulse discharge is dominated by reactions of excited electronic states of nitrogen, occurring on microsecond time scale.

The electrons and ion characteristics of Saturn's plasma disk inside the Enceladus orbit

NASA Astrophysics Data System (ADS)

Morooka, Michiko; Wahlund, Jan-Erik; Ye, Sheng-Yi; Kurth, William; Persoon, Ann; Holmberg, Mika

2017-04-01

Cassini observations revealed that Saturn's icy moon Enceladus and surrounding E ring are the significant plasma source of the magnetosphere. However, the observations sometimes show the electron density enhancement even inside the Enceladus orbiting distance, 4RS. Further plasma contribution from the inner rings, the G and the F rings and main A ring are the natural candidate as an additional plasma source. The Cassini/RPWS Langmuir Probe (LP) measurement provides the characteristics of the electrons and ions independently in a cold dense plasma. The observations near the center of the E ring showed that the ion density being larger than the electron density, indicating that there is additional particle as a negative charge carrier. Those are the small nm and μm sized dust grains that are negatively charged by the electron attachments. The faint F and G rings, located at R=2RS and 3RS, consist of small grains and similar electron/ion density discrepancies can be expected. We will show different types of the LP observations when Cassini traveled the equator region of the plasma disk down to 3RS. One with the electron density increasing inside 4RS, and another with the electron density decreasing inside 4RS. During the orbit 016 (2005 doy-284/285), the electron density continued to increase toward the planet. On the other hand, the ion currents, the LP measured currents from the negative bias voltage, turn to decreasing inside 4RS, implying the density decrease of the ions. By comparing the observed LP ion current characteristics and the modeled values using the obtained electron density, we found that the characteristic ion mass can be several times larger than the water ions (AMU=18) that we expected in this region. During the orbit 015 (2005 doy-266/267), on the other hand, the LP observed sharp electron density drop near 3RS. The dust signals from the RPWS antenna showed the density enhancement of the μm sized grains coincide the electron density drop and we have estimated that the characteristic ion mass can exceed AMU=100. Throughout the whole Cassini observation near the equator inside 4RS, we didn't find the case with the ion densities larger than the electron densities as were found near the E ring and the Enceladus plume. We suggest that Saturn's plasmadisk inside the Enceladus orbit is dynamic in ion characteristics where the water molecules coagulate and grow into a small icy dust grains. In the presentation we discuss the relationship between the electron/ion density and the density of the nm and μm sized grains.

a Study on SODIUM(110) and Other Nearly Free Electron Metals Using Angle Resolved Photoemission Spectroscopy.

NASA Astrophysics Data System (ADS)

Lyo, In-Whan

Electronic properties of the epitaxially grown Na(110) film have been studied using angle resolved ultraviolet photoemission spectroscopy with synchrotron radiation as the light source. Na provides an ideal ground to study the fundamental aspects of the electron-electron interactions in metals, because of its simple Fermi surface and small pseudopotential. The absolute band structure of Na(110) using angle resolved photoemission spectroscopy has been mapped out using the extrema searching method. The advantage of this approach is that the usual assumption of the unoccupied state dispersion is not required. We have found that the dispersion of Na(1l0) is very close to the parabolic band with the effective mass 1.21 M_{rm e} at 90 K. Self-consistent calculations of the self-energy for the homogeneous electron gas have been performed using the Green's function technique within the framework of the GW approximation, in the hope of understanding the narrowing mechanism of the bandwidth observed for all the nearly-free-electron (NFE) metals. Good agreements between the experimental data and our calculated self-energy were obtained not only for our data on k-dependency from Na(l10), but also for the total bandwidth corrections for other NFE metals, only if dielectric functions beyond the random phase approximation were used. Our findings emphasize the importance of the screening by long wavelength plasmons. Off-normal spectra of angle resolved photoemission from Na(110) show strong asymmetry of the bulk peak intensity for the wide range of photon energies. Using a simple analysis, we show this asymmetry has an origin in the interference of the surface Umklapp electrons with the normal electrons. We have also performed the detailed experimental studies of the anomalous Fermi level structure observed in the forbidden gap region of Na. This was claimed by A. W. Overhauser as the evidence of the charge density wave in the alkali metal. The possibility of this hypothesis is critically discussed against other explanations.

Quark matter at high density based on an extended confined isospin-density-dependent mass model

NASA Astrophysics Data System (ADS)

Qauli, A. I.; Sulaksono, A.

2016-01-01

We investigate the effect of the inclusion of relativistic Coulomb terms in a confined-isospin-density-dependent-mass (CIDDM) model of strange quark matter (SQM). We found that if we include the Coulomb term in scalar density form, the SQM equation of state (EOS) at high densities is stiffer but if we include the Coulomb term in vector density form it is softer than that of the standard CIDDM model. We also investigate systematically the role of each term of the extended CIDDM model. Compared with what was reported by Chu and Chen [Astrophys. J. 780, 135 (2014)], we found the stiffness of SQM EOS is controlled by the interplay among the oscillator harmonic, isospin asymmetry and Coulomb contributions depending on the parameter's range of these terms. We have found that the absolute stable condition of SQM and the mass of 2 M⊙ pulsars can constrain the parameter of oscillator harmonic κ1≈0.53 in the case the Coulomb term is excluded. If the Coulomb term is included, for the models with their parameters are consistent with SQM absolute stability condition, the 2.0 M⊙ constraint more prefers the maximum mass prediction of the model with the scalar Coulomb term than that of the model with the vector Coulomb term. On the contrary, the high densities EOS predicted by the model with the vector Coulomb is more compatible with the recent perturbative quantum chromodynamics result [1] than that predicted by the model with the scalar Coulomb. Furthermore, we also observed the quark composition in a very high density region depends quite sensitively on the kind of Coulomb term used.

Absolute Helmholtz free energy of highly anharmonic crystals: theory vs Monte Carlo.

PubMed

Yakub, Lydia; Yakub, Eugene

2012-04-14

We discuss the problem of the quantitative theoretical prediction of the absolute free energy for classical highly anharmonic solids. Helmholtz free energy of the Lennard-Jones (LJ) crystal is calculated accurately while accounting for both the anharmonicity of atomic vibrations and the pair and triple correlations in displacements of the atoms from their lattice sites. The comparison with most precise computer simulation data on sublimation and melting lines revealed that theoretical predictions are in excellent agreement with Monte Carlo simulation data in the whole range of temperatures and densities studied.

Electron density profile measurements at a self-focusing ion beam with high current density and low energy extracted through concave electrodes.

PubMed

Fujiwara, Y; Hirano, Y; Kiyama, S; Nakamiya, A; Koguchi, H; Sakakita, H

2014-02-01

The self-focusing phenomenon has been observed in a high current density and low energy ion beam. In order to study the mechanism of this phenomenon, a special designed double probe to measure the electron density and temperature is installed into the chamber where the high current density ion beam is injected. Electron density profile is successfully measured without the influence of the ion beam components. Estimated electron temperature and density are ∼0.9 eV and ∼8 × 10(8) cm(-3) at the center of ion beam cross section, respectively. It was found that a large amount of electrons are spontaneously accumulated in the ion beam line in the case of self-forcing state.

Electron-impact excitation of He: Dependence of electron-photon coherence parameters on the principal quantum number

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

Hammond, P.; Khakoo, M.A.; McConkey, J.W.

1987-12-01

Measurements are presented representing a complete set of electron-photon polarization correlation parameters for the excitation of n /sup 1/P states of He at an incident energy of 80 eV and an electron scattering angle of 20/sup 0/. The data support the predictions of a recent theoretical paper that these parameters should exhibit little variation with n. However, disagreement in absolute values between experiment and theory indicates the need for additional theoretical input into the problem.

Device and method for relativistic electron beam heating of a high-density plasma to drive fast liners

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high-density plasma in a small localized region. A relativistic electron beam generator or accelerator produces a high-voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low-density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high-density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target gas is ionized prior to application of the electron beam by means of a laser or other preionization source to form a plasma. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high-density target plasma causing the relativistic electron beam to efficiently deposit its energy and momentum into a small localized region of the high-density plasma target. Fast liners disposed in the high-density target plasma are explosively or ablatively driven to implosion by a heated annular plasma surrounding the fast liner which is generated by an annular relativistic electron beam. An azimuthal magnetic field produced by axial current flow in the annular plasma, causes the energy in the heated annular plasma to converge on the fast liner.

IV INTERNATIONAL CONFERENCE ON ATOM AND MOLECULAR PULSED LASERS (AMPL'99): Critical electron density in a self-contained copper vapour laser in the restricted pulse repetition rate

NASA Astrophysics Data System (ADS)

Yakovlenko, Sergei I.

2000-06-01

One of the mechanisms of the inversion breaking in copper vapour lasers caused by a high prepulse electron density is considered. Inversion breaking occurs at a critical electron density Ne cr. If the prepulse electron density exceeds Ne cr, the electron temperature Te cr cannot reach, during a plasma heating pulse, the temperature of ~2eV required for lasing. A simple estimate of Ne cr is made.

Cosmology with negative absolute temperatures

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

Vieira, J.P.P.; Byrnes, Christian T.; Lewis, Antony, E-mail: J.Pinto-Vieira@sussex.ac.uk, E-mail: ctb22@sussex.ac.uk, E-mail: antony@cosmologist.info

Negative absolute temperatures (NAT) are an exotic thermodynamical consequence of quantum physics which has been known since the 1950's (having been achieved in the lab on a number of occasions). Recently, the work of Braun et al. [1] has rekindled interest in negative temperatures and hinted at a possibility of using NAT systems in the lab as dark energy analogues. This paper goes one step further, looking into the cosmological consequences of the existence of a NAT component in the Universe. NAT-dominated expanding Universes experience a borderline phantom expansion ( w < -1) with no Big Rip, and their contractingmore » counterparts are forced to bounce after the energy density becomes sufficiently large. Both scenarios might be used to solve horizon and flatness problems analogously to standard inflation and bouncing cosmologies. We discuss the difficulties in obtaining and ending a NAT-dominated epoch, and possible ways of obtaining density perturbations with an acceptable spectrum.« less

Improved modification for the density-functional theory calculation of thermodynamic properties for C-H-O composite compounds.

PubMed

Liu, Min Hsien; Chen, Cheng; Hong, Yaw Shun

2005-02-08

A three-parametric modification equation and the least-squares approach are adopted to calibrating hybrid density-functional theory energies of C(1)-C(10) straight-chain aldehydes, alcohols, and alkoxides to accurate enthalpies of formation DeltaH(f) and Gibbs free energies of formation DeltaG(f), respectively. All calculated energies of the C-H-O composite compounds were obtained based on B3LYP6-311++G(3df,2pd) single-point energies and the related thermal corrections of B3LYP6-31G(d,p) optimized geometries. This investigation revealed that all compounds had 0.05% average absolute relative error (ARE) for the atomization energies, with mean value of absolute error (MAE) of just 2.1 kJ/mol (0.5 kcal/mol) for the DeltaH(f) and 2.4 kJ/mol (0.6 kcal/mol) for the DeltaG(f) of formation.

Experimental power density distribution benchmark in the TRIGA Mark II reactor

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

Snoj, L.; Stancar, Z.; Radulovic, V.

2012-07-01

In order to improve the power calibration process and to benchmark the existing computational model of the TRIGA Mark II reactor at the Josef Stefan Inst. (JSI), a bilateral project was started as part of the agreement between the French Commissariat a l'energie atomique et aux energies alternatives (CEA) and the Ministry of higher education, science and technology of Slovenia. One of the objectives of the project was to analyze and improve the power calibration process of the JSI TRIGA reactor (procedural improvement and uncertainty reduction) by using absolutely calibrated CEA fission chambers (FCs). This is one of the fewmore » available power density distribution benchmarks for testing not only the fission rate distribution but also the absolute values of the fission rates. Our preliminary calculations indicate that the total experimental uncertainty of the measured reaction rate is sufficiently low that the experiments could be considered as benchmark experiments. (authors)« less

Absolute detection efficiency of a microchannel plate detector to X rays in the 1-100 KeV energy range

NASA Astrophysics Data System (ADS)

Burginyon, Gary A.; Jacoby, Barry A.; Wobser, James K.; Ernst, Richard; Ancheta, Dione S.; Tirsell, Kenneth G.

1993-02-01

There is little information in the literature on the performance of working micro-channel plate (MCP) detectors at high x-ray energies. We have measured the absolute efficiency of a microchannel-plate-intensified, subnanosecond, one dimensional imaging x-ray detector developed at LLNL in the 1 to 100 keV range and at 1.25 MeV. The detector consists of a gold photocathode deposited on the front surface of the MCP (optimized for Ni K(subscript (alpha) ) x rays) to convert x rays to electrons, an MCP to amplify the electrons, and a fast In:CdS phosphor that converts the electron's kinetic energy to light. The phosphor is coated on a fiber-optic faceplate to transmit the light out of the vacuum system. Electrostatic focusing electrodes compress the electron current out of the MCP in one dimension while preserving spatial resolution in the other. The calibration geometry, dictated by a recent experiment, required grazing incidence x rays (15.6 degree(s)) onto the MCP detector in order to maximize deliverable current. The experiment also used a second detector made up of 0.071 in. thick BC422 plastic scintillator material from the Bicron Corporation. We compare the absolute efficiencies of these two detectors in units of optical W/cm(superscript 2) into 4 (pi) per x ray W/cm(superscript 2) incident. At 7.47 keV and 900 volts MCP bias, the MCP detector delivers approximately 1400 times more light than the scintillator detector.

Gravity data from the San Pedro River Basin, Cochise County, Arizona

USGS Publications Warehouse

Kennedy, Jeffrey R.; Winester, Daniel

2011-01-01

The U.S. Geological Survey, Arizona Water Science Center in cooperation with the National Oceanic and Atmospheric Administration, National Geodetic Survey has collected relative and absolute gravity data at 321 stations in the San Pedro River Basin of southeastern Arizona since 2000. Data are of three types: observed gravity values and associated free-air, simple Bouguer, and complete Bouguer anomaly values, useful for subsurface-density modeling; high-precision relative-gravity surveys repeated over time, useful for aquifer-storage-change monitoring; and absolute-gravity values, useful as base stations for relative-gravity surveys and for monitoring gravity change over time. The data are compiled, without interpretation, in three spreadsheet files. Gravity values, GPS locations, and driving directions for absolute-gravity base stations are presented as National Geodetic Survey site descriptions.

Vertical and Lateral Electron Content in the Martian Ionosphere

NASA Astrophysics Data System (ADS)

Paetzold, M. P.; Peter, K.; Bird, M. K.; Häusler, B.; Tellmann, S.

2016-12-01

The radio-science experiment MaRS (Mars Express Radio Science) on the Mars Express spacecraft sounds the neutral atmosphere and ionosphere of Mars since 2004. Approximately 800 vertical profiles of the ionospheric electron density have been acquired until today. The vertical electron content (TEC) is easily computed from the vertical electron density profile by integrating along the altitude. The TEC is typically a fraction of a TEC unit (1E16 m^-2) and depends on the solar zenith angle. The magnitude of the TEC is however fully dominated by the electron density contained in the main layer M2. The contributions by the M1 layer below M2 or the topside is marginal. MaRS is using two radio frequencies for the sounding of the ionosphere. The directly observed differential Doppler from the two received frequencies is a measure of the lateral electron content that means along the ray path and perpendicular to the vertical electron density profile. Combining both the vertical electron density profile, the vertical TEC and the directly observed lateral TEC describes the lateral electron density distribution in the ionosphere.

Investigation of mid-latitude electron density enhancement using total electron content measurements and FORMOSAT-3/COSMIC electron density profiles

NASA Astrophysics Data System (ADS)

Rajesh, P. K.; Nanan, Balan; Liu, Jann-Yenq; Lin, Charles C. H.; Chang, S. Y.; Chen, Chia-Hung

This study investigates the mid-latitude electron density enhancement (MEDE) using global ionospheric map (GIM) total electron content (TEC) measurements and FORMOSAT-3/COSMIC (F3/C) electron density profiles. Diurnal, seasonal, latitudinal, and solar activity variations in the occurrence and strength of MEDE are examined using global GIM TEC data in the years 2002 and 2009. The results show that MEDE occurrence is pronounced during 2200-0400 LT, the feature also appears during day. The strength of MEDE maximizes around 0400 LT, and is very weak during daytime. The occurrence and strength show significant longitude dependence, and vary with season and solar activity. Concurrent F3/C electron density profiles also reveal enhancement of the peak electron density and total electron content. Further studies are carried out by examining the role of neutral wind in re-organizing the plasma using SAMI2 and HWM93 models. The results indicate that meridional neutral wind could cause the plasma to converge over mid-latitudes, and thus support in maintaining the enhancement.

Gas Phase Absorption Spectroscopy of C+60 and C+70 in a Cryogenic Ion Trap: Comparison with Astronomical Measurements

NASA Astrophysics Data System (ADS)

Campbell, E. K.; Holz, M.; Maier, J. P.; Gerlich, D.; Walker, G. A. H.; Bohlender, D.

2016-05-01

Recent low-temperature laboratory measurements and astronomical observations have proved that the fullerene cation {{{C}}}60+ is responsible for four diffuse interstellar bands (DIBs). These absorptions correspond to the strongest bands of the lowest electronic transition. The gas phase spectrum below 10 {{K}} is reported here for the full wavelength range encompassed by the electronic transition. The absorption spectrum of {{{C}}}70+, with its origin band at 7959.2 {{\\mathringA }}, has been obtained under similar laboratory conditions. Observations made toward the reddened star {HD} 183143 were used in a specific search for the absorption of these fullerene cations in diffuse clouds. In the case of {{{C}}}60+, one further band in the astronomical spectrum at 9348.5 \\mathringA is identified, increasing the total number of assigned DIBs to five. Numerous other {{{C}}}60+ absorptions in the laboratory spectrum are found to lie below the astronomical detection limit. Special emphasis is placed on the laboratory determination of absolute absorption cross-sections. For {{{C}}}60+ this directly yields a column density, N({{{C}}}60+), of 2× {10}13 {{{cm}}}-2 in diffuse clouds, without the need to rely on theoretical oscillator strengths. The intensity of the {{{C}}}70+ electronic transition in the range 7000-8000 Å is spread over many features of similar strength. Absorption cross-section measurements indicate that even for a similar column density, the individual absorption bands of {{{C}}}70+ will be too weak to be detected in the astronomical spectra, which is confirmed giving an upper limit of 2 {{m\\mathringA }} to the equivalent width. Based on observations obtained at the Canada-France-Hawaii Telescope (CFHT) which is operated by the National Research Council of Canada, the Institut National des Sciences de l’Univers of the Centre National de la Recherche Scientifique of France, and the University of Hawaii.

Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n = 3-9) and their anions.

PubMed

Hou, Liyuan; Yang, Jucai; Liu, Yuming

2017-04-01

The structures and properties of Ho-doped Si clusters, including their adiabatic electron affinities (AEAs), simulated photoelectron spectra (PESs), stabilities, magnetic moments, and charge-transfer characteristics, were systematically investigated using four density-functional methods. The results show that the double-hybrid functional (which includes an MP2 correlation component) can accurately predict the ground-state structure and properties of Ho-doped Si clusters. The ground-state structures of HoSi n (n = 3-9) are sextuplet electronic states. The structures of these Ho-doped Si clusters (aside from HoSi 7 ) are substitutional. The ground-state structures of HoSi n - are quintuplet electronic states. Their predicted AEAs are in excellent agreement with the experimental ones. The mean absolute error in the theoretical AEAs of HoSi n (n = 4-9) is only 0.04 eV. The simulated PESs for HoSi n - (n = 5-9) are in good agreement with the experimental PESs. Based on its simulated PES and theoretical AEA, we reassigned the experimental PES of HoSi 4 - and obtained an experimental AEA of 2.2 ± 0.1 eV. The dissociation energies of Ho from HoSi n and HoSi n - (n = 3-9) were evaluated to test the relative stabilities of the clusters. HOMO-LUMO gap analysis indicated that doping the Si clusters with the rare-earth metal atom significantly increases their photochemical reactivity. Natural population analysis showed that the magnetic moments of HoSi n (n = 3-9) and their anions derive mainly from the Ho atom. It was also found that the magnetic moments of Ho in the HoSi n clusters are larger than the magnetic moment of an isolated Ho atom.

Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments.

PubMed

Jaramillo-Botero, Andres; Su, Julius; Qi, An; Goddard, William A

2011-02-01

We describe the first principle-based electron force field (eFF) methodology for modeling the simultaneous dynamics of electrons and nuclei (eMD) evolving nonadiabatically under transient extreme conditions. We introduce the parallel implementation of eFF (pEFF) that makes it practical to perform simulations of the nonadiabatic dynamics of materials in extreme environments involving millions of nuclei and electrons, over multi-picoseconds time scales, and demonstrate its application to: (i) accurately determine density and predict percent ionization of hydrogen at high pressure (∼61 GPa) and temperatures up to 15,300 K and (ii) determine, the single shock Hugoniot for lithium metal directly from the shock wave kinematics, i.e., mass velocities (U(p) ) and shock wave velocities (U(s) ), and shock density data. For (i), the density and ionization fractions of hydrogen atoms were calculated using the isobaric-isothermal ensemble at an isotropic pressure of 61.4 GPa and for temperatures between 300 K and 15,300 K. The results at 15,300 K describe a molecular fluid with density ρ = 0.36 g/cm(3) , in close agreement with existing experiments and theory, and ∼0.5% ionization. This result provides no indication of the existence of a critical plasma phase-transition point at this particular temperature and pressure, as previously predicted by others. For (ii), the relationship between U(p) and U(s) was characterized to be linear and plastic in the range 1-20 km/s, and the single shock Hugoniot was determined in close agreement with published results for experimentally reported U(p) s. In addition to this, we provide a description of the materials' behavior for large U(p) s in terms of the appearance of a weak metallic plasma phase by U(p) = 10 km/s, with ≃ 8% ionization, gradually transitioning to a denser plasma with an estimated ≃ 35% ionization by U(p) = 15 km/s. Last but not least, we confirm the computational efficiency and scalability of pEFF by comparing its single processor performance against the fastest existing serial code, which results in a linear speedup ∼10× faster for every 16,000 particles in favor of pEFF, and by evaluating its parallel performance in terms of its strong and weak scaling capabilities. Our results, on Los Alamos's Lobo supercomputer (a 38TFLOPSs Linux HPC with Quad-core AMD Opteron nodes interconnected with an Infiniband), show strong scaling with near ideal speedups for loads >62 particles per processor. Weak scaling is shown to be close to linear under the same per-processor load range. As an absolute reference, an NVT run with 2 million particle lithium bulk system (0.5 M nuclei and 1.5 M electrons) on Lobo takes ∼0.44 s/timestep on 1024 processors (∼1 day/ps using an integration timestep of 0.005 fs). Copyright © 2010 Wiley Periodicals, Inc.

Analysis of Total Electron Content and Electron Density Profile during Different Geomagnetic Storms

NASA Astrophysics Data System (ADS)

Chapagain, N. P.; Rana, B.; Adhikari, B.

2017-12-01

Total Electron content (TEC) and electron density are the key parameters in the mitigation of ionospheric effects on radio communication system. Detail study of the TEC and electron density variations has been carried out during geomagnetic storms, with longitude and latitude, for four different locations: (13˚N -17˚N, 88˚E -98˚E), (30˚N-50˚N, 120˚W -95˚W), (29˚S-26˚S, 167˚W-163˚W,) and (60˚S-45˚S, 120˚W-105˚W) using the Gravity Recovery and Climate Experiment (GRACE) satellite observations. In order to find the geomagnetic activity, the solar wind parameters such as north-south component of inter planetary magnetic field (Bz), plasma drift velocity (Vsw), flow pressure (nPa), AE, Dst and Kp indices were obtained from Operating Mission as Nodes on the Internet (OMNI) web system. The data for geomagnetic indices have been correlated with the TEC and electron density for four different events of geomagnetic storms on 6 April 2008, 27 March 2008, 4 September 2008, and 11 October 2008. The result illustrates that the observed TEC and electron density profile significantly vary with longitudes and latitudes. This study illustrates that the values of TEC and the vertical electron density profile are influenced by the solar wind parameters associated with solar activities. The peak values of electron density and TEC increase as the geomagnetic storms become stronger. Similarly, the electron density profile varies with altitudes, which peaks around the altitude range of about 250- 350 km, depending on the strength of geomagnetic storms. The results clearly show that the peak electron density shifted to higher altitude (from about 250 km to 350 km) as the geomagnetic disturbances becomes stronger.

Profiles of Ionospheric Storm-enhanced Density during the 17 March 2015 Great Storm

NASA Astrophysics Data System (ADS)

Liu, J.; Wang, W.; Burns, A. G.; Yue, X.; Zhang, S.; Zhang, Y.

2015-12-01

Ionospheric F2 region peak densities (NmF2) are expected to show a positive phase correlation with total electron content (TEC), and electron density is expected to have an anti-correlation with electron temperature near the ionospheric F2 peak. However, we show that, during the 17 March 2015 great storm, TEC and F2 region electron density peak height (hmF2) over Millstone Hill increased, but the F2 region electron density peak (NmF2) decreased significantly during the storm-enhanced density (SED) phase of the storm compared with the quiet-time ionosphere. This SED occurred where there was a negative ionospheric storm near the F2 peak and below it. The weak ionosphere below the F2 peak resulted in much reduced downward heat conduction for the electrons, trapping the heat in the topside. This, in turn, increased the topside scale height, so that, even though electron densities at the F2 peak were depleted, TEC increased in the SED. The depletion in NmF2 was probably caused by an increase in the density of the molecular neutrals, resulting in enhanced recombination. In addition, the storm-time topside ionospheric electron density profile was much closer to diffusive equilibrium than non-storm time profile because of less daytime plasma flow from the ionosphere to the plasmasphere.

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

Finzel, Kati, E-mail: kati.finzel@liu.se

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possiblemore » to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.« less

Relationship between the Geotail spacecraft potential and the magnetospheric electron number density including the distant tail regions

NASA Astrophysics Data System (ADS)

Ishisaka, K.; Okada, T.; Tsuruda, K.; Hayakawa, H.; Mukai, T.; Matsumoto, H.

2001-04-01

The spacecraft potential has been used to derive the electron number density surrounding the spacecraft in the magnetosphere and solar wind. We have investigated the correlation between the spacecraft potential of the Geotail spacecraft and the electron number density derived from the plasma waves in the solar wind and almost all the regions of the magnetosphere, except for the high-density plasmasphere, and obtained an empirical formula to show their relation. The new formula is effective in the range of spacecraft potential from a few volts up to 90 V, corresponding to the electron number density from 0.001 to 50 cm-3. We compared the electron number density obtained by the empirical formula with the density obtained by the plasma wave and plasma particle measurements. On occasions the density determined by plasma wave measurements in the lobe region is different from that calculated by the empirical formula. Using the difference in the densities measured by two methods, we discuss whether or not the lower cutoff frequency of the plasma waves, such as continuum radiation, indicates the local electron density near the spacecraft. Then we applied the new relation to the spacecraft potential measured by the Geotail spacecraft during the period from October 1993 to December 1995, and obtained the electron spatial distribution in the solar wind and magnetosphere, including the distant tail region. Higher electron number density is clearly observed on the dawnside than on the duskside of the magnetosphere in the distant tail beyond 100RE.

[Study on the distribution of plasma parameters in electrodeless lamp using emission spectrometry].

PubMed

Wang, Chang-Quan; Zhang, Gui-Xin; Wang, Xin-Xin; Shao, Ming-Song; Dong, Jin-Yang; Wang, Zan-Ji

2011-09-01

Electrodeless lamp in pear shape was ignited using inductively coupled discharge setup and Ar-Hg mixtures as working gas. The changes in electronic temperature and density with axial and radial positions at 5 s of igniting were studied by means of emission spectrometry. The changes in electronic temperature were obtained according to the Ar line intensity ratio of 425.9 nm/ 750.4 nm. And the variations in electronic density were analyzed using 750.4 nm line intensity. It was found that plasma electronic temperature and density is various at different axial or radial positions. The electronic temperatures first increase, then decrease, and then increase quickly, and finally decline. While the electronic density firstly increase quickly, the decrease, and then rise slowly and finally decline again with axial distance increasing. With radial distance increasing, electronic temperature increases to a stable area, then continues to rise, while electronic density decreases.

The Holographic Electron Density Theorem, de-quantization, re-quantization, and nuclear charge space extrapolations of the Universal Molecule Model

NASA Astrophysics Data System (ADS)

Mezey, Paul G.

2017-11-01

Two strongly related theorems on non-degenerate ground state electron densities serve as the basis of "Molecular Informatics". The Hohenberg-Kohn theorem is a statement on global molecular information, ensuring that the complete electron density contains the complete molecular information. However, the Holographic Electron Density Theorem states more: the local information present in each and every positive volume density fragment is already complete: the information in the fragment is equivalent to the complete molecular information. In other words, the complete molecular information provided by the Hohenberg-Kohn Theorem is already provided, in full, by any positive volume, otherwise arbitrarily small electron density fragment. In this contribution some of the consequences of the Holographic Electron Density Theorem are discussed within the framework of the "Nuclear Charge Space" and the Universal Molecule Model. In the Nuclear Charge Space" the nuclear charges are regarded as continuous variables, and in the more general Universal Molecule Model some other quantized parameteres are also allowed to become "de-quantized and then re-quantized, leading to interrelations among real molecules through abstract molecules. Here the specific role of the Holographic Electron Density Theorem is discussed within the above context.

Analysis of rapid increase in the plasma density during the ramp-up phase in a radio frequency negative ion source by large-scale particle simulation

NASA Astrophysics Data System (ADS)

Yasumoto, M.; Ohta, M.; Kawamura, Y.; Hatayama, A.

2014-02-01

Numerical simulations become useful for the developing RF-ICP (Radio Frequency Inductively Coupled Plasma) negative ion sources. We are developing and parallelizing a two-dimensional three velocity electromagnetic Particle-In-Cell code. The result shows rapid increase in the electron density during the density ramp-up phase. A radial electric field due to the space charge is produced with increase in the electron density and the electron transport in the radial direction is suppressed. As a result, electrons stay for a long period in the region where the inductive electric field is strong, and this leads efficient electron acceleration and a rapid increasing of the electron density.

Human podocyte depletion in association with older age and hypertension.

PubMed

Puelles, Victor G; Cullen-McEwen, Luise A; Taylor, Georgina E; Li, Jinhua; Hughson, Michael D; Kerr, Peter G; Hoy, Wendy E; Bertram, John F

2016-04-01

Podocyte depletion plays a major role in the development and progression of glomerulosclerosis. Many kidney diseases are more common in older age and often coexist with hypertension. We hypothesized that podocyte depletion develops in association with older age and is exacerbated by hypertension. Kidneys from 19 adult Caucasian American males without overt renal disease were collected at autopsy in Mississippi. Demographic data were obtained from medical and autopsy records. Subjects were categorized by age and hypertension as potential independent and additive contributors to podocyte depletion. Design-based stereology was used to estimate individual glomerular volume and total podocyte number per glomerulus, which allowed the calculation of podocyte density (number per volume). Podocyte depletion was defined as a reduction in podocyte number (absolute depletion) or podocyte density (relative depletion). The cortical location of glomeruli (outer or inner cortex) and presence of parietal podocytes were also recorded. Older age was an independent contributor to both absolute and relative podocyte depletion, featuring glomerular hypertrophy, podocyte loss, and thus reduced podocyte density. Hypertension was an independent contributor to relative podocyte depletion by exacerbating glomerular hypertrophy, mostly in glomeruli from the inner cortex. However, hypertension was not associated with podocyte loss. Absolute and relative podocyte depletion were exacerbated by the combination of older age and hypertension. The proportion of glomeruli with parietal podocytes increased with age but not with hypertension alone. These findings demonstrate that older age and hypertension are independent and additive contributors to podocyte depletion in white American men without kidney disease. Copyright © 2016 the American Physiological Society.

The development of a 6 to 7 MeV photon field for instrument calibration

NASA Astrophysics Data System (ADS)

Duvall, K. C.; Soares, C. G.; Heaton, H. T.; Seltzer, S. M.

1985-05-01

A photon source has been developed at the National Bureau of Standards to measure the response of radiological survey instruments to high-energy photons. The 19F(p, αγ) 16 O reaction has been used to produce a 6 to 7 MeV photon field with a fairly uniform photon flux density of approximately 3 × 10 3 cm -2 s -1 at one meter from the source. The photon flux density is obtained from measurements with a 3 × 3 inch 2 Nal detector whose absolute response has been determined by a Monte Carlo calculation. The spectral characteristics of the high-energy photons have been determined from measurements with a large volume high purity germanium detector. The absorbed dose rate to water was measured with LiF thermoluminescent dosimeters (TLDs) at several depths in a 30 × 30 × 30 cm 3 Lucite phantom. It is planned to compare absorbed dose determinations from the TLD measurements with those computed from spectral measurements. The response of six commercial radiological survey instruments has been measured behind various thicknesses of plastic absorber. The results indicate that approximately 2.5 cm of plastic in front of these instruments is sufficient to discriminate against the associated high-energy electron contamination.

Density functional theory calculations in stereochemical determination of terpecurcumins J-W, cytotoxic terpene-conjugated curcuminoids from Curcuma longa L.

PubMed

Lin, Xionghao; Ji, Shuai; Qiao, Xue; Hu, Hongbo; Chen, Ni; Dong, Yinhui; Huang, Yun; Guo, Dean; Tu, Pengfei; Ye, Min

2013-12-06

Fourteen novel terpene-conjugated curcuminoids, terpecurcumins J-W (1-14), have been isolated from the rhizomes of Curcuma longa L. Among them, terpecurcumins J-Q and V represent four unprecedented skeletons featuring an unusual core of hydrobenzannulated[6,6]-spiroketal (1 and 2), bicyclo[2.2.2]octene (3-7), bicyclo[3.1.3]octene (8), and spiroepoxide (13), respectively. The structures of compounds 1-14 were elucidated by extensive spectroscopic analysis, and their absolute configurations were established by electronic circular dichroism, vibrational circular dichroism, and (13)C NMR spectroscopic data analysis, together with density functional theory calculations. The structure and configuration of 1 was further confirmed by single-crystal X-ray diffraction (Cu Kα). The biogenetic pathways of 1-14 were proposed, involving Michael addition, condensation, Diels-Alder cycloaddition, and electrophilic substitution reactions. Terpecurcumins showed more potent cytotoxic activities than curcumin and ar-/β-turmerone. Among them, terpecurcumin Q (8) exhibited IC50 of 3.9 μM against MCF-7 human breast cancer cells, and mitochondria-mediated apoptosis played an important role in the overall growth inhibition. Finally, LC/MS/MS quantitative analysis of five representative terpecurcumins indicated these novel compounds were present in C. longa at parts per million level.

Calibration of a High Resolution X-ray Spectrometer for High-Energy-Density Plasmas on NIF

NASA Astrophysics Data System (ADS)

Kraus, B.; Gao, L.; Hill, K. W.; Bitter, M.; Efthimion, P.; Schneider, M. B.; Chen, H.; Ayers, J.; Beiersdorfer, P.; Liedahl, D.; Macphee, A. G.; Thorn, D. B.; Bettencourt, R.; Kauffman, R.; Le, H.; Nelson, D.

2017-10-01

A high-resolution, DIM-based (Diagnostic Instrument Manipulator) x-ray crystal spectrometer has been calibrated for and deployed at the National Ignition Facility (NIF) to diagnose plasma conditions and mix in ignition capsules near stagnation times. Two conical crystals in the Hall geometry focus rays from the Kr He- α, Ly- α, and He- β complexes onto a streak camera for time-resolved spectra, in order to measure electron density and temperature by observing Stark broadening and relative intensities of dielectronic satellites. Signals from these two crystals are correlated with a third crystal that time-integrates the intervening energy range. The spectrometer has been absolutely calibrated using a microfocus x-ray source, an array of CCD and single-photon-counting detectors, and K- and L-absorption edge filters. Measurements of the integrated reflectivity, energy range, and energy resolution for each crystal will be presented. The implications of the calibration on signal levels from NIF implosions and x-ray filter choices will be discussed. This work was performed under the auspices of the U.S. DoE by Princeton Plasma Physics Laboratory under contract DE-AC02-09CH11466 and by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344.

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

NASA Astrophysics Data System (ADS)

Neese, Frank; Wennmohs, Frank; Hansen, Andreas

2009-03-01

Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Møller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol-1. Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500 times faster. The method performs best in conjunction with large and flexible basis sets. These results open the way for large-scale chemical applications.

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method.

PubMed

Neese, Frank; Wennmohs, Frank; Hansen, Andreas

2009-03-21

Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Moller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol(-1). Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500 times faster. The method performs best in conjunction with large and flexible basis sets. These results open the way for large-scale chemical applications.

Measurement of the lunar neutron density profile. [Apollo 17 flight

NASA Technical Reports Server (NTRS)

Woolum, D. S.; Burnett, D. S.; Furst, M.; Weiss, J. R.

1974-01-01

An in situ measurement of the lunar neutron density from 20 to 400 g/sq cm depth between the lunar surface was made by the Apollo 17 Lunar Neutron Probe Experiment using particle tracks produced by the B10(n, alpha)Li7 reaction. Both the absolute magnitude and depth profile of the neutron density are in good agreement with past theoretical calculations. The effect of cadmium absorption on the neutron density and in the relative Sm149 to Gd157 capture rates obtained experimentally implies that the true lunar Gd157 capture rate is about one half of that calculated theoretically.

Mapping the Baby Universe

NASA Technical Reports Server (NTRS)

Wanjek, Christopher

2003-01-01

In June, NASA plans to launch the Microwave Anisotropy Probe (MAP) to survey the ancient radiation in unprecedented detail. MAP will map slight temperature fluctuations within the microwave background that vary by only 0.00001 C across a chilly radiation that now averages 2.73 C above absolute zero. The temperature differences today point back to density differences in the fiery baby universe, in which there was a little more matter here and a little less matter there. Areas of slightly enhanced density had stronger gravity than low-density areas. The high-density areas pulled back on the background radiation, making it appear slightly cooler in those directions.

Relationship between abundance of blunt-nosed leopard lizards, Crotaphytus silus, and intensity of petroleum field development in Kern County, California, 1980

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

O'Farrell, T.P.; Kato, T.

1980-11-01

The objectives of this study were to (1) determine the distribution and relative abundance of blunt-nosed leopard lizards, Crotaphytus silus, on three sections of BLM land impacted by light to moderate petroleum developments; (2) correlate relative density estimates with absolute density estimates, characteristics of the dominant vegetation associations, density of animal burrows, percent open space, and level of oil field development; and (3) determine the radius of movement for the species. Relative densities of lizards in each section were measured by counting all lizards seen during four surveys conducted between May and July 1980.

Dual-comb spectroscopy of molecular electronic transitions in condensed phases

NASA Astrophysics Data System (ADS)

Cho, Byungmoon; Yoon, Tai Hyun; Cho, Minhaeng

2018-03-01

Dual-comb spectroscopy (DCS) utilizes two phase-locked optical frequency combs to allow scanless acquisition of spectra using only a single point detector. Although recent DCS measurements demonstrate rapid acquisition of absolutely calibrated spectral lines with unprecedented precision and accuracy, complex phase-locking schemes and multiple coherent averaging present significant challenges for widespread adoption of DCS. Here, we demonstrate Global Positioning System (GPS) disciplined DCS of a molecular electronic transition in solution at around 800 nm, where the absorption spectrum is recovered by using a single time-domain interferogram. We anticipate that this simplified dual-comb technique with absolute time interval measurement and ultrabroad bandwidth will allow adoption of DCS to tackle molecular dynamics investigation through its implementation in time-resolved nonlinear spectroscopic studies and coherent multidimensional spectroscopy of coupled chromophore systems.

SU-F-T-76: Total Skin Electron Therapy: An-End-To-End Examination of the Absolute Dosimetry with a Rando Phantom

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

Cui, G; Ha, J; Zhou, S

Purpose: To examine and validate the absolute dose for total skin electron therapy (TSET) through an end-to-end test with a Rando phantom using optically stimulated luminescent dosimeters (OSLDs) and EBT3 radiochromic films. Methods: A Varian Trilogy linear accelerator equipped with the special procedure 6 MeV HDTSe- was used to perform TSET irradiations using a modified Stanford 6-dual-field technique. The absolute dose was calibrated using a Markus ion chamber at a reference depth of 1.3cm at 100 cm SSD with a field size of 36 × 36 cm at the isocenter in solid water slabs. The absolute dose was cross validatedmore » by a farmer ion chamber. Then the dose rate in the unit of cGy/Mu was calibrated using the Markus chamber at the treatment position. OSLDs were used to independently verify the dose using the calibrated dose rate. Finally, a patient treatment plan (200 cGy/cycle) was delivered in the QA mode to a Rando phantom, which had 16 pairs of OSLDs and EBT3 films taped onto its surface at different anatomical positions. The doses recorded were read out to validate the absolute dosimetry for TSET. Results: The OSLD measurements were within 7% agreement with the planned dose except the shoulder areas, where the doses recorded were 23% lower on average than those of the planned. The EBT3 film measurements were within 10% agreement with the planned dose except the shoulder and the scalp vertex areas, where the respective doses recorded were 18% and 14% lower on average than those of the planned. The OSLDs gave more consistent dose measurements than those of the EBT3 films. Conclusion: The absolute dosimetry for TSET was validated by an end-to-end test with a Rando phantom using the OSLDs and EBT3 films. The beam calibration and monitor unit calculations were confirmed.« less

Microwave zero-resistance states in a bilayer electron system.

PubMed

Wiedmann, S; Gusev, G M; Raichev, O E; Bakarov, A K; Portal, J C

2010-07-09

Magnetotransport measurements on a high-mobility electron bilayer system formed in a wide GaAs quantum well reveal vanishing dissipative resistance under continuous microwave irradiation. Profound zero-resistance states (ZRS) appear even in the presence of additional intersubband scattering of electrons. We study the dependence of photoresistance on frequency, microwave power, and temperature. Experimental results are compared with a theory demonstrating that the conditions for absolute negative resistivity correlate with the appearance of ZRS.

Gedanken densities and exact constraints in density functional theory.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

2014-05-14

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA's. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

Quantitative electron density characterization of soft tissue substitute plastic materials using grating-based x-ray phase-contrast imaging

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

Sarapata, A.; Chabior, M.; Zanette, I.

2014-10-15

Many scientific research areas rely on accurate electron density characterization of various materials. For instance in X-ray optics and radiation therapy, there is a need for a fast and reliable technique to quantitatively characterize samples for electron density. We present how a precise measurement of electron density can be performed using an X-ray phase-contrast grating interferometer in a radiographic mode of a homogenous sample in a controlled geometry. A batch of various plastic materials was characterized quantitatively and compared with calculated results. We found that the measured electron densities closely match theoretical values. The technique yields comparable results between amore » monochromatic and a polychromatic X-ray source. Measured electron densities can be further used to design dedicated X-ray phase contrast phantoms and the additional information on small angle scattering should be taken into account in order to exclude unsuitable materials.« less

Ion Densities in the Nightside Ionosphere of Mars: Effects of Electron Impact Ionization

NASA Astrophysics Data System (ADS)

Girazian, Z.; Mahaffy, P.; Lillis, R. J.; Benna, M.; Elrod, M.; Fowler, C. M.; Mitchell, D. L.

2017-11-01

We use observations from the Mars Atmosphere and Volatile EvolutioN (MAVEN) mission to show how superthermal electron fluxes and crustal magnetic fields affect ion densities in the nightside ionosphere of Mars. We find that due to electron impact ionization, high electron fluxes significantly increase the CO2+, O+, and O2+ densities below 200 km but only modestly increase the NO+ density. High electron fluxes also produce distinct peaks in the CO2+, O+, and O2+ altitude profiles. We also find that superthermal electron fluxes are smaller near strong crustal magnetic fields. Consequently, nightside ion densities are also smaller near strong crustal fields because they decay without being replenished by electron impact ionization. Furthermore, the NO+/O2+ ratio is enhanced near strong crustal fields because, in the absence of electron impact ionization, O2+ is converted into NO+ and not replenished. Our results show that electron impact ionization is a significant source of CO2+, O+, and O2+ in the nightside ionosphere of Mars.

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

Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

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

Al-Hamdani, Yasmine S.; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B{sub 3}N{sub 3}H{sub 6}) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

Temporal-spatial measurement of electron relaxation time in femtosecond laser induced plasma using two-color pump-probe imaging technique

NASA Astrophysics Data System (ADS)

Pan, Changji; Jiang, Lan; Wang, Qingsong; Sun, Jingya; Wang, Guoyan; Lu, Yongfeng

2018-05-01

The femtosecond (fs) laser is a powerful tool to study ultrafast plasma dynamics, especially electron relaxation in strong ionization of dielectrics. Herein, temporal-spatial evolution of femtosecond laser induced plasma in fused silica was investigated using a two-color pump-probe technique (i.e., 400 nm and 800 nm, respectively). We demonstrated that when ionized electron density is lower than the critical density, free electron relaxation time is inversely proportional to electron density, which can be explained by the electron-ion scattering regime. In addition, electron density evolution within plasma was analyzed in an early stage (first 800 fs) of the laser-material interaction.

Ionospheric E-region electron density and neutral atmosphere variations

NASA Technical Reports Server (NTRS)

Stick, T. L.

1976-01-01

Electron density deviations from a basic variation with the solar zenith angle were investigated. A model study was conducted in which the effects of changes in neutral and relative densities of atomic and molecular oxygen on calculated electron densities were compared with incoherent scatter measurements in the height range 100-117 km at Arecibo, Puerto Rico. The feasibility of determining tides in the neutral atmosphere from electron density profiles was studied. It was determined that variations in phase between the density and temperature variation and the comparable magnitudes of their components make it appear improbable that the useful information on tidal modes can be obtained in this way.

Self-focusing and defocusing of Gaussian laser beams in collisional inhomogeneous plasmas with linear density and temperature ramps

NASA Astrophysics Data System (ADS)

Hashemzadeh, M.

2018-01-01

Self-focusing and defocusing of Gaussian laser beams in collisional inhomogeneous plasmas are investigated in the presence of various laser intensities and linear density and temperature ramps. Considering the ponderomotive force and using the momentum transfer and energy equations, the nonlinear electron density is derived. Taking into account the paraxial approximation and nonlinear electron density, a nonlinear differential equation, governing the focusing and defocusing of the laser beam, is obtained. Results show that in the absence of ramps the laser beam is focused between a minimum and a maximum value of laser intensity. For a certain value of laser intensity and initial electron density, the self-focusing process occurs in a temperature range which reaches its maximum at turning point temperature. However, the laser beam is converged in a narrow range for various amounts of initial electron density. It is indicated that the σ2 parameter and its sign can affect the self-focusing process for different values of laser intensity, initial temperature, and initial density. Finally, it is found that although the electron density ramp-down diverges the laser beam, electron density ramp-up improves the self-focusing process.

Absolute Hugoniot measurements for CH foams in the 1.5-8 Mbar range

NASA Astrophysics Data System (ADS)

Aglitskiy, Y.; Velikovich, A. L.; Schmitt, A. J.; Karasik, M.; Serlin, V.; Weaver, J. L.; Oh, J.; Obenschain, S. P.

2016-10-01

We report the absolute Hugoniot measurements for dry CH foams at 10% of solid polystyrene density. The 400 μm thick, 500 μm wide planar foam slabs covered with a 10 μm solid plastic ablator were driven with 4 ns long Nike KrF laser pulses whose intensity was varied between 10 and 50 TW/cm2. The trajectories of the shock front and the ablative piston, as well as the rarefaction fan emerging after the shock breakout from the rear surface of the target were clearly observed using the side-on monochromatic x-ray imaging radiography. From these measurements the shock density compression ratio and the shock pressure are evaluated directly. The observed compression ratios varied between 4 and 8, and the corresponding shock pressures - between 1.5 and 8 Mbar. The data was simulated with the FASTRAD3D hydrocode, using standard models of inverse bremsstrahlung absorption, flux-limited thermal conduction, and multi-group radiation diffusion. The demonstrated diagnostics technique applied in a cryo experiment would make it possible to make the first absolute Hugoniot measurements for liquid deuterium or DT-wetted CH foams, which is relevant for designing the wetted-foam indirect-drive ignition targets for NIF. This work was supported by the US DOE/NNSA.

Prevalence Incidence Mixture Models

Cancer.gov

The R package and webtool fits Prevalence Incidence Mixture models to left-censored and irregularly interval-censored time to event data that is commonly found in screening cohorts assembled from electronic health records. Absolute and relative risk can be estimated for simple random sampling, and stratified sampling (the two approaches of superpopulation and a finite population are supported for target populations). Non-parametric (absolute risks only), semi-parametric, weakly-parametric (using B-splines), and some fully parametric (such as the logistic-Weibull) models are supported.

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry.

PubMed

Domingo, Luis R

2016-09-30

A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

The baryon content of groups and clusters of galaxies

NASA Astrophysics Data System (ADS)

Roussel, H.; Sadat, R.; Blanchard, A.

2000-09-01

We have analyzed the properties of a sample of 33 groups and clusters of galaxies for which both optical and X-ray data were available in the literature. This sample was built to examine the baryon content and to check for trends over a decade in temperature down to 1 keV. We examine the relative contribution of galaxies and ICM to baryons in clusters through the gas-to-stellar mass ratio (Mgas/M*). We find that the typical stellar contribution to the baryonic mass is between 5 and 20%, at the virial radius. The ratio (Mgas/M*) is found to be roughly independent of temperature. Therefore, we do not confirm the trend of increasing gas-to-stellar mass ratio with increasing temperature as previously claimed. We also determine the absolute values and the distribution of the baryon fraction with the density contrast delta with respect to the critical density. Virial masses are estimated from two different mass estimators: one based on the isothermal hydrostatic equation (IHE), the other based on scaling law models (SLM), the calibration being taken from numerical simulations. Comparing the two methods, we find that SLM lead to less dispersed baryon fractions over all density contrasts and that the derived mean absolute values are significantly lower than IHE mean values: at delta =500, the baryon fractions (gas fractions) are 11.5-13.4% (10.3-12%) and ~ 20% (17%) respectively. We show that this is not due to the uncertainties on the outer slope beta of the gas density profile but is rather indicating that IHE masses are less reliable. Examining the shape of the baryon fraction profiles, we find that cluster baryon fractions estimated from SLM follow a scaling law. Moreover, we do not find any strong evidence of increasing baryon (gas) fraction with temperature: hotter clusters do not have a higher baryon fraction than colder ones, neither do we find the slope beta to increase with temperature. The absence of clear trends between fb and Mgas/M* with temperature is consistent with the similarity of baryon fraction profiles and suggests that non-gravitational processes such as galaxy feedback, necessary to explain the observed luminosity-temperature relationship, do not play a dominant rôle in heating the intra-cluster gas on the virial scale. Tables~1 to 6 are only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/Abstract.html

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

NASA Astrophysics Data System (ADS)

Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

2016-05-01

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

Two-dimensional electron density characterisation of arc interruption phenomenon in current-zero phase

NASA Astrophysics Data System (ADS)

Inada, Yuki; Kamiya, Tomoki; Matsuoka, Shigeyasu; Kumada, Akiko; Ikeda, Hisatoshi; Hidaka, Kunihiko

2018-01-01

Two-dimensional electron density imaging over free burning SF6 arcs and SF6 gas-blast arcs was conducted at current zero using highly sensitive Shack-Hartmann type laser wavefront sensors in order to experimentally characterise electron density distributions for the success and failure of arc interruption in the thermal reignition phase. The experimental results under an interruption probability of 50% showed that free burning SF6 arcs with axially asymmetric electron density profiles were interrupted with a success rate of 88%. On the other hand, the current interruption of SF6 gas-blast arcs was reproducibly achieved under locally reduced electron densities and the interruption success rate was 100%.

Intermittent electron density and temperature fluctuations and associated fluxes in the Alcator C-Mod scrape-off layer

NASA Astrophysics Data System (ADS)

Kube, R.; Garcia, O. E.; Theodorsen, A.; Brunner, D.; Kuang, A. Q.; LaBombard, B.; Terry, J. L.

2018-06-01

The Alcator C-Mod mirror Langmuir probe system has been used to sample data time series of fluctuating plasma parameters in the outboard mid-plane far scrape-off layer. We present a statistical analysis of one second long time series of electron density, temperature, radial electric drift velocity and the corresponding particle and electron heat fluxes. These are sampled during stationary plasma conditions in an ohmically heated, lower single null diverted discharge. The electron density and temperature are strongly correlated and feature fluctuation statistics similar to the ion saturation current. Both electron density and temperature time series are dominated by intermittent, large-amplitude burst with an exponential distribution of both burst amplitudes and waiting times between them. The characteristic time scale of the large-amplitude bursts is approximately 15 μ {{s}}. Large-amplitude velocity fluctuations feature a slightly faster characteristic time scale and appear at a faster rate than electron density and temperature fluctuations. Describing these time series as a superposition of uncorrelated exponential pulses, we find that probability distribution functions, power spectral densities as well as auto-correlation functions of the data time series agree well with predictions from the stochastic model. The electron particle and heat fluxes present large-amplitude fluctuations. For this low-density plasma, the radial electron heat flux is dominated by convection, that is, correlations of fluctuations in the electron density and radial velocity. Hot and dense blobs contribute only a minute fraction of the total fluctuation driven heat flux.

SU-E-T-379: Evaluation of An EPID-Based System for Daily Dosimetry Check by Comparison with a Widely-Used Ionization Chamber-Based Device

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

McDonald, D; Koch, N; Peng, J

2015-06-15

Purpose: To examine the feasibility of using Varian’s EPID-based Machine Performance Check (MPC) system to track daily machine output through comparison with Sun Nuclear’s DailyQA3 (DQA) device. Methods: Daily machine outputs for two photon energies (6 and 16MV) and five electron energies (6, 9, 12, 16, 20MeV) were measured for one month using both MPC and DQA. Baselines measurements for MPC were taken at the start of the measurement series, while DQA baselines were set at an earlier date. In order to make absolute comparisons with MPC, all DQA readings were referenced to the average of the first three DQAmore » readings in that series, minimizing systematic differences between the measurement techniques due to baseline differences. In addition to daily output measurements, weekly averages were also calculated and compared. Finally, the electron energy dependence of each measurement technique was examined by comparing energy-specific measurements to the average electron output of all energies each day. Results: For 6 and 16MV photons, the largest absolute percent differences between MPC and DQA were 0.60% and 0.73%, respectively. Weekly averages were within 0.17% and 0.23%, respectively. For all five electron energies, the greatest absolute percent differences between MPC and DQA for each energy ranged from 0.49%–0.83%. Weekly averages ranged from 0.07%–0.28%. DQA energy-specific electron readings matched the average electron output within 0.29% for all days and all energies. MPC energy-specific readings matched the average within 0.21% for 9–20MeV. However, 6MeV showed a larger distribution about the average with four days showing a difference greater than 0.30% and a maximum difference of 0.51%. Conclusion: MPC output measurements correlated well with the widely-used DQA3 for most beam energies, making it a reliable back up technique for daily output monitoring. However, MPC may display an energy dependence for lower electrons energies, requiring additional investigation.« less

Towards Low-Cost Permanent Space-Borne Observation of the Geomagnetic Field and Ionospheric Environment

NASA Astrophysics Data System (ADS)

Hulot, G.; Leger, J. M.; Vigneron, P.; Jager, T.; Bertrand, F.; Coisson, P.; Astafyeva, E.; Tomasini, L.

2016-12-01

Space-borne observation of the Earth's magnetic field and of the ionospheric environment started early on in the history of space exploration. But only since 1999 has continuous low Earth orbiting observation successfully been achieved, thanks, in particular, to the Oersted, CHAMP and Swarm missions. These missions have demonstrated the usefulness of long-term continuous observation from space for a wealth of applications, ranging from understanding the fast and small scales of the Earth's core dynamo, to investigations of still poorly understood ionospheric phenomena. In this presentation, we will show that such observations could now possibly be achieved by much cheaper free-orbiting gradient stabilized 12U nanosatellites, such as the "NanoMagSat" nanosatellite concept currently under phase 0 within CNES. Such satellites would not require sophisticated orbit or attitude control, and would take advantage of a miniaturized version of the absolute magnetometer designed by CEA-LETI, which currently operates on the Swarm mission. This instrument is capable of simultaneously providing absolute scalar and vector measurements of the magnetic field at 1 Hz sampling rate, together with higher frequency (250 Hz sampling rate) absolute scalar data. It would be coupled with star imagers for attitude restitution, together with other instruments providing additional measurement capabilities for ionospheric science and monitoring purposes (vector field measurements beyond 1Hz, plasma density, electron temperature, TEC, in particular). Because Swarm will very likely ensure data acquisition on polar orbits for at least another 10 years, a first "NanoMagSat" satellite could be launched on an inclined orbit (within the 60° range) to provide a much-needed fast local time coverage of all sub-auroral latitudes (the so-called "Swarm Delta" mission concept). Beyond this maiden mission, "NanoMagSat" satellites could then next be used as a baseline for the progressive establishment and maintenance of a permanent international network of a small number of satellites, operated and coordinated in a way analogous to the Intermagnet network of ground magnetic observatories.

MAVEN Observations of Dayside Peak Electron Densities in the Ionosphere of Mars

NASA Astrophysics Data System (ADS)

Vogt, M. F.; Withers, P.; Andersson, L.; Mahaffy, P. R.; Benna, M.; Elrod, M. K.; Connerney, J. E. P.; Espley, J. R.; Eparvier, F. G.; Jakosky, B. M.

2016-12-01

The peak electron density in the dayside Martian ionosphere is a valuable diagnostic of the state of the ionosphere. Its dependence on factors like the solar zenith angle, ionizing solar irradiance, neutral scale height, and electron temperature has been well studied. The MAVEN spacecraft's September 2015 "deep dip" orbits, in which the orbital periapsis is lowered to 120 km, provided our first opportunity since Viking to sample in situ a complete dayside electron density profiles including the main peak, and the first observations with contemporaneous comprehensive measurements of the local plasma and magnetic field properties. We have analyzed the peak electron density measurements from the MAVEN deep dip orbits and will discuss their variability with various ionospheric properties, including the proximity to regions of large crustal magnetic fields, and external drivers. We will also present observations of the electron temperature and atmospheric neutral and ion composition at the altitude of the peak electron density.

Use of Total Electron Content data to analyze ionosphere electron density gradients

NASA Astrophysics Data System (ADS)

Nava, B.; Radicella, S. M.; Leitinger, R.; Coisson, P.

In presence of electron density gradients the thin shell approximation for the ionosphere used together with a simple mapping function to convert slant Total Electron Content TEC to vertical TEC could lead to TEC conversion errors Therefore these mapping function errors can be used to identify the effects of the electron density gradients in the ionosphere In the present work high precision GPS derived slant TEC data have been used to investigate the effects of the electron density gradients in the middle and low latitude ionosphere under geomagnetic quiet and disturbed conditions In particular the data corresponding to the geographic area of the American sector for the days 5-7 April 2000 have been used to perform a complete analysis of mapping function errors based on the coinciding pierce point technique The results clearly illustrate the electron density gradient effects according to the locations considered and to the actual levels of disturbance of the ionosphere

Investigation of the short argon arc with hot anode. I. Numerical simulations of non-equilibrium effects in the near-electrode regions

NASA Astrophysics Data System (ADS)

Khrabry, A.; Kaganovich, I. D.; Nemchinsky, V.; Khodak, A.

2018-01-01

The atmospheric pressure arcs have recently found application in the production of nanoparticles. The distinguishing features of such arcs are small length and hot ablating anode characterized by intensive electron emission and radiation from its surface. We performed a one-dimensional modeling of argon arc, which shows that near-electrode effects of thermal and ionization non-equilibrium play an important role in the operation of a short arc, because the non-equilibrium regions are up to several millimeters long and are comparable to the arc length. The near-anode region is typically longer than the near-cathode region and its length depends more strongly on the current density. The model was extensively verified and validated against previous simulation results and experimental data. The Volt-Ampere characteristic (VAC) of the near-anode region depends on the anode cooling mechanism. The anode voltage is negative. In the case of strong anode cooling (water-cooled anode) when the anode is cold, temperature and plasma density gradients increase with current density, resulting in a decrease of the anode voltage (the absolute value increases). Falling VAC of the near-anode region suggests the arc constriction near the anode. Without anode cooling, the anode temperature increases significantly with the current density, leading to a drastic increase in the thermionic emission current from the anode. Correspondingly, the anode voltage increases to suppress the emission, and the opposite trend in the VAC is observed. The results of simulations were found to be independent of sheath model used: collisional (fluid) or collisionless model gave the same plasma profiles for both near-anode and near-cathode regions.

Investigation of the short argon arc with hot anode. I. Numerical simulations of non-equilibrium effects in the near-electrode regions

DOE PAGES

Khrabry, A.; Kaganovich, I. D.; Nemchinsky, V.; ...

2018-01-22

The atmospheric pressure arcs have recently found application in the production of nanoparticles. The distinguishing features of such arcs are small length and hot ablating anode characterized by intensive electron emission and radiation from its surface. We performed a one-dimensional modeling of argon arc, which shows that near-electrode effects of thermal and ionization non-equilibrium play an important role in the operation of a short arc, because the non-equilibrium regions are up to several millimeters long and are comparable to the arc length. The near-anode region is typically longer than the near-cathode region and its length depends more strongly on themore » current density. The model was extensively verified and validated against previous simulation results and experimental data. The Volt-Ampere characteristic (VAC) of the near-anode region depends on the anode cooling mechanism. The anode voltage is negative. In the case of strong anode cooling (water-cooled anode) when the anode is cold, temperature and plasma density gradients increase with current density, resulting in a decrease of the anode voltage (the absolute value increases). Falling VAC of the near-anode region suggests the arc constriction near the anode. Without anode cooling, the anode temperature increases significantly with the current density, leading to a drastic increase in the thermionic emission current from the anode. Correspondingly, the anode voltage increases to suppress the emission, and the opposite trend in the VAC is observed. Here, the results of simulations were found to be independent of sheath model used: collisional (fluid) or collisionless model gave the same plasma profiles for both near-anode and near-cathode regions.« less

Coaxial multishell nanowires with high-quality electronic interfaces and tunable optical cavities for ultrathin photovoltaics.

PubMed

Kempa, Thomas J; Cahoon, James F; Kim, Sun-Kyung; Day, Robert W; Bell, David C; Park, Hong-Gyu; Lieber, Charles M

2012-01-31

Silicon nanowires (NWs) could enable low-cost and efficient photovoltaics, though their performance has been limited by nonideal electrical characteristics and an inability to tune absorption properties. We overcome these limitations through controlled synthesis of a series of polymorphic core/multishell NWs with highly crystalline, hexagonally-faceted shells, and well-defined coaxial (p/n) and p/intrinsic/n (p/i/n) diode junctions. Designed 200-300 nm diameter p/i/n NW diodes exhibit ultralow leakage currents of approximately 1 fA, and open-circuit voltages and fill-factors up to 0.5 V and 73%, respectively, under one-sun illumination. Single-NW wavelength-dependent photocurrent measurements reveal size-tunable optical resonances, external quantum efficiencies greater than unity, and current densities double those for silicon films of comparable thickness. In addition, finite-difference-time-domain simulations for the measured NW structures agree quantitatively with the photocurrent measurements, and demonstrate that the optical resonances are due to Fabry-Perot and whispering-gallery cavity modes supported in the high-quality faceted nanostructures. Synthetically optimized NW devices achieve current densities of 17 mA/cm(2) and power-conversion efficiencies of 6%. Horizontal integration of multiple NWs demonstrates linear scaling of the absolute photocurrent with number of NWs, as well as retention of the high open-circuit voltages and short-circuit current densities measured for single NW devices. Notably, assembly of 2 NW elements into vertical stacks yields short-circuit current densities of 25 mA/cm(2) with a backside reflector, and simulations further show that such stacking represents an attractive approach for further enhancing performance with projected efficiencies of > 15% for 1.2 μm thick 5 NW stacks.

Investigation of the short argon arc with hot anode. I. Numerical simulations of non-equilibrium effects in the near-electrode regions

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

Khrabry, A.; Kaganovich, I. D.; Nemchinsky, V.

The atmospheric pressure arcs have recently found application in the production of nanoparticles. The distinguishing features of such arcs are small length and hot ablating anode characterized by intensive electron emission and radiation from its surface. We performed a one-dimensional modeling of argon arc, which shows that near-electrode effects of thermal and ionization non-equilibrium play an important role in the operation of a short arc, because the non-equilibrium regions are up to several millimeters long and are comparable to the arc length. The near-anode region is typically longer than the near-cathode region and its length depends more strongly on themore » current density. The model was extensively verified and validated against previous simulation results and experimental data. The Volt-Ampere characteristic (VAC) of the near-anode region depends on the anode cooling mechanism. The anode voltage is negative. In the case of strong anode cooling (water-cooled anode) when the anode is cold, temperature and plasma density gradients increase with current density, resulting in a decrease of the anode voltage (the absolute value increases). Falling VAC of the near-anode region suggests the arc constriction near the anode. Without anode cooling, the anode temperature increases significantly with the current density, leading to a drastic increase in the thermionic emission current from the anode. Correspondingly, the anode voltage increases to suppress the emission, and the opposite trend in the VAC is observed. Here, the results of simulations were found to be independent of sheath model used: collisional (fluid) or collisionless model gave the same plasma profiles for both near-anode and near-cathode regions.« less

Heterogeneous catalytic conversion of CO2: a comprehensive theoretical review.

PubMed

Li, Yawei; Chan, Siew Hwa; Sun, Qiang

2015-05-21

The conversion of CO2 into fuels and useful chemicals has been intensively pursued for renewable, sustainable and green energy. However, due to the negative adiabatic electron affinity (EA) and large ionization potential (IP), the CO2 molecule is chemically inert, thus making the conversion difficult under normal conditions. Novel catalysts, which have high stability, superior efficiency and low cost, are urgently needed to facilitate the conversion. As the first step to design such catalysts, understanding the mechanisms involved in CO2 conversion is absolutely indispensable. In this review, we have summarized the recent theoretical progress in mechanistic studies based on density functional theory, kinetic Monte Carlo simulation, and microkinetics modeling. We focus on reaction channels, intermediate products, the key factors determining the conversion of CO2 in solid-gas interface thermocatalytic reduction and solid-liquid interface electrocatalytic reduction. Furthermore, we have proposed some possible strategies for improving CO2 electrocatalysis and also discussed the challenges in theory, model construction, and future research directions.

Ceramics at High Temperatures

NASA Astrophysics Data System (ADS)

Zheng, Peng; Zhang, Rui-zhi; Chen, Hao-ying; Hao, Wen-tao

2014-06-01

The Seebeck coefficient and electrical conductivity of CaCu3Ti4O12 (CCTO) ceramics were measured and analyzed in the high temperature range of 300°C to 800°C, and then the electrical conduction mechanism was investigated by using a combination of experimental data fitting and first-principles calculations. The Seebeck coefficient of the CCTO ceramic sintered at 1050°C is negative with largest absolute value of ˜650 μV/K at 300°C, and the electrical conductivity is 2-3 orders greater than the value reported previously by other researchers. With increasing sintering temperature, the Seebeck coefficient decreases while the electrical conductivity increases. The temperature dependence of the electrical conductivity follows the rule of adiabatic hopping conduction of small polarons. The calculated density of states of CCTO indicates that the conduction band is mainly contributed by the antibonding states of Cu 3 d electrons, therefore small-polaron hopping between CuO4 square planar clusters was proposed. Possible ways to further improve the thermoelectric properties of CCTO are also discussed.

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Graf, Daniel; Schurkus, Henry F.; Ochsenfeld, Christian

2018-05-01

We present efficient methods to calculate beyond random phase approximation (RPA) correlation energies for molecular systems with up to 500 atoms. To reduce the computational cost, we employ the resolution-of-the-identity and a double-Laplace transform of the non-interacting polarization propagator in conjunction with an atomic orbital formalism. Further improvements are achieved using integral screening and the introduction of Cholesky decomposed densities. Our methods are applicable to the dielectric matrix formalism of RPA including second-order screened exchange (RPA-SOSEX), the RPA electron-hole time-dependent Hartree-Fock (RPA-eh-TDHF) approximation, and RPA renormalized perturbation theory using an approximate exchange kernel (RPA-AXK). We give an application of our methodology by presenting RPA-SOSEX benchmark results for the L7 test set of large, dispersion dominated molecules, yielding a mean absolute error below 1 kcal/mol. The present work enables calculating beyond RPA correlation energies for significantly larger molecules than possible to date, thereby extending the applicability of these methods to a wider range of chemical systems.

Gas-phase Absorptions of {{\\rm{C}}}_{42}{{\\rm{H}}}_{18}^{+} near 8300 Å below 10 K: Astronomical Implications

NASA Astrophysics Data System (ADS)

Campbell, E. K.; Maier, J. P.

2017-11-01

The gas-phase electronic spectrum of {{{C}}}42{{{H}}}18+ ({{HBC}}+) with an origin band at 8281 \\mathringA has been measured below 10 {{K}} by photofragmentation of helium complexes ({{{C}}}42{{{H}}}18+{--}{{He}}n) in a radiofrequency trap. {{HBC}}+ is a medium-sized polycyclic aromatic hydrocarbon (PAH) cation, and using an ion trapping technique it has been possible to record a high-quality gas-phase spectrum to directly compare with astronomical observations. No diffuse interstellar bands (DIBs) have been reported at the wavelengths of the strongest absorption bands in the {{{C}}}42{{{H}}}18+ spectrum. Measurement of absolute absorption cross sections in the ion trap allows upper limits to the column density of this ion to be {10}12 {{cm}}-2, indicating that even PAH cations of this size, which are believed to be stable in the interstellar medium, should be excluded as candidates for at least the strong DIBs.