Mode conversion in metal-insulator-metal waveguide with a shifted cavity

Science.gov (United States)

Wang, Yueke; Yan, Xin

2018-01-01

We propose a method, which is utilized to achieve the plasmonic mode conversion in metal-insulator-metal (MIM) waveguide, theoretically. Our proposed structure is composed of bus waveguides and a shifted cavity. The shifted cavity can choose out a plasmonic mode (a- or s-mode) when it is in Fabry-Perot (FP) resonance. The length of the shifted cavity L is carefully chosen, and our structure can achieve the mode conversion between a- and s-mode in the communication region. Besides, our proposed structure can also achieve plasmonic mode-division multiplexing. All the numerical simulations are carried on by the finite element method to verify our design.

Origin of metallic surface core-level shifts

DEFF Research Database (Denmark)

Aldén, Magnus; Skriver, Hans Lomholt; Abrikosov, I. A.

1995-01-01

The unique property of the open 4f energy shell in the lanthanide metals is used to show that the initial-state energy shift gives an insufficient description of surface core-level shifts. Instead a treatment, which fully includes the final-state screening, account for the experimentally observed...

Adlayer Core-Level Shifts of Random Metal Overlayers on Transition-Metal Substrates

DEFF Research Database (Denmark)

Ganduglia-Pirovano, M. V.; Kudrnovský, J.; Scheffler, M.

1997-01-01

and the screening effects induced by the core hole, and study the influence of the alloy composition for a number of noble metal-transition metal systems. Our analysis clearly indicates the importance of final-state screening effects for the interpretation of measured core-level shifts. Calculated deviations from...

Investigation of DOTA-Metal Chelation Effects on the Chemical Shift of ¹²⁹ Xe

Energy Technology Data Exchange (ETDEWEB)

Jeong, K; Slack, CC; Vassiliou, CC; Dao, P; Gomes, MD; Kennedy, DJ; Truxal, AE; Sperling, LJ; Francis, MB; Wemmer, DE; Pines, A

2015-09-17

Recent work has shown that xenon chemical shifts in cryptophane-cage sensors are affected when tethered chelators bind to metals. Here in this paper, we explore the xenon shifts in response to a wide range of metal ions binding to diastereomeric forms of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) linked to cryptophane-A. The shifts induced by the binding of Ca²⁺, Cu²⁺, Ce³⁺, Zn²⁺, Cd²⁺, Ni²⁺, Co²⁺, Cr²⁺, Fe³⁺, and Hg²⁺ are distinct. In addition, the different responses of the diastereomers for the same metal ion indicate that shifts are affected by partial folding with a correlation between the expected coordination number of the metal in the DOTA complex and the chemical shift of ¹²⁹Xe. Lastly, these sensors may be used to detect and quantify many important metal ions, and a better understanding of the basis for the induced shifts could enhance future designs.

Breaking symmetry in the structure determination of (large) symmetric protein dimers

Energy Technology Data Exchange (ETDEWEB)

Gaponenko, Vadim; Altieri, Amanda S.; Li, Jess; Byrd, R. Andrew [National Cancer Institute, Structural Biophysics Laboratory (United States)], E-mail: rabyrd@ncifcrf.gov

2002-10-15

We demonstrate a novel methodology to disrupt the symmetry in the NMR spectra of homodimers. A paramagnetic probe is introduced sub-stoichiometrically to create an asymmetric system with the paramagnetic probe residing on only one monomer within the dimer. This creates sufficient magnetic anisotropy for resolution of symmetry-related overlapped resonances and, consequently, detection of pseudocontact shifts and residual dipolar couplings specific to each monomeric component. These pseudocontact shifts can be readily incorporated into existing structure refinement calculations and enable determination of monomer orientation within the dimeric protein. This methodology can be widely used for solution structure determination of symmetric dimers.

[Shifting path of industrial pollution gravity centers and its driving mechanism in Pan-Yangtze River Delta].

Science.gov (United States)

Zhao, Hai-Xia; Jiang, Xiao-Wei; Cui, Jian-Xin

2014-11-01

Shifting path of industrial pollution gravity centers is the response of environmental special formation during the industry transfer process, in order to prove the responding of industrial pollution gravity centers to industry transfer in economically developed areas, this paper calculates the gravity centers of industrial wastewater, gas and solid patterns and reveals the shifting path and its driving mechanism, using the data of industrial pollution in the Pan-Yangtze River Delta from 2000 to 2010. The results show that the gravity center of the industrial waste in Pan-Yangtze River Delta shifts for sure in the last 10 years, and gravity center of solid waste shifts the maximum distance within the three wastes, which was 180.18 km, and shifting distances for waste gas and waste water were 109.51 km and 85.92 km respectively. Moreover, the gravity center of the industrial waste in Pan-Yangtze River Delta shifts westwards, and gravity centers of waste water, gas and solid shift for 0.40 degrees, 0.17 degrees and 0.03 degrees respectively. The shifting of industrial pollution gravity centers is driven by many factors. The rapid development of the heavy industry in Anhui and Jiangxi provinces results in the westward shifting of the pollutions. The optimization and adjustment of industrial structures in Yangtze River Delta region benefit to alleviating industrial pollution, and high-polluting industries shifted to Anhui and Jiangxi provinces promotes pollution gravity center shifting to west. While the development of massive clean enterprise, strong environmental management efforts and better environmental monitoring system slow the shifting trend of industrial pollution to the east in Yangtze River Delta. The study of industrial pollution gravity shift and its driving mechanism provides a new angle of view to analyze the relationship between economic development and environmental pollution, and also provides academic basis for synthetical management and control of

Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4.

Science.gov (United States)

Mondal, Arobendo; Kaupp, Martin

2018-04-05

A novel protocol to compute and analyze NMR chemical shifts for extended paramagnetic solids, accounting comprehensively for Fermi-contact (FC), pseudocontact (PC), and orbital shifts, is reported and applied to the important lithium ion battery cathode materials LiFePO 4 and LiCoPO 4 . Using an EPR-parameter-based ansatz, the approach combines periodic (hybrid) DFT computation of hyperfine and orbital-shielding tensors with an incremental cluster model for g- and zero-field-splitting (ZFS) D-tensors. The cluster model allows the use of advanced multireference wave function methods (such as CASSCF or NEVPT2). Application of this protocol shows that the 7 Li shifts in the high-voltage cathode material LiCoPO 4 are dominated by spin-orbit-induced PC contributions, in contrast with previous assumptions, fundamentally changing interpretations of the shifts in terms of covalency. PC contributions are smaller for the 7 Li shifts of the related LiFePO 4 , where FC and orbital shifts dominate. The 31 P shifts of both materials finally are almost pure FC shifts. Nevertheless, large ZFS contributions can give rise to non-Curie temperature dependences for both 7 Li and 31 P shifts.

Center frequency shift and reduction of feedback in directly modulated external cavity lasers

DEFF Research Database (Denmark)

Schiellerup, G.; Pedersen, Rune Johan Skullerud; Olesen, H.

1989-01-01

It is shown experimentally and theoretically that a center frequency shift occurs when an external cavity laser is directly modulated. The shift can be observed even when the frequency deviation is small compared to the roundtrip frequency of the external cavity and can qualitatively be explained...... by a reduction in the effective feedback level due to modulation. The frequency shift was measured as a function of modulation frequency and current, and frequency shifts up to 350 MHz were observed...

Stark shift and photoionization cross section of on-center and off-center donor impurity in a core/shell ellipsoidal quantum dot

Science.gov (United States)

Shi, L.; Yan, Z. W.

2018-04-01

Within the framework of the effective-mass approximation and by using a variational method, the Stark shift of on-center and off-center donor impurity binding energies and photoionization cross section under a z-direction electric field in a prolate (oblate) core/shell ellipsoidal quantum dot has been studied. We have calculated the Stark shift as a function of the core and shell sizes and shapes, electric field, and impurity position. We also discuss the photoionization cross section as a function of photon energy with different core and shell sizes and shapes, electric field strengths, and impurity positions. The results show that the Stark shift depends strongly on the impurity position, it could be positive or negative. The core and shell sizes and shapes also have a pronounce influence on the Stark shift, and the Stark shift changes with them is non-monotonic, especially when the impurity is located at the -z-axis, the situation will become complicated. In addition, the core and shell sizes and shapes, impurity position, and electric field also have an important influence on the photoionization cross section. In particular, the photoionization cross section will vanish when the impurity is located at center of spherical core with spherical or prolate shell case at zero field.

Unusual Metals in Galactic Center Stars

Science.gov (United States)

Hensley, Kerry

2018-03-01

Far from the galactic suburbs where the Sun resides, a cluster of stars in the nucleus of the Milky Way orbits a supermassive black hole. Can chemical abundance measurements help us understand the formation history of the galactic center nuclear star cluster?Studying Stellar PopulationsMetallicity distributions for stars in the inner two degrees of the Milky Way (blue) and the central parsec (orange). [Do et al. 2018]While many galaxies host nuclear star clusters, most are too distant for us to study in detail; only in the Milky Way can we resolve individual stars within one parsec of a supermassive black hole. The nucleus of our galaxy is an exotic and dangerous place, and its not yet clear how these stars came to be where they are were they siphoned off from other parts of the galaxy, or did they form in place, in an environment rocked by tidal forces?Studying the chemical abundances of stars provides a way to separate distinct stellar populations and discern when and where these stars formed. Previous studies using medium-resolution spectroscopy have revealed that many stars within the central parsec of our galaxy have very high metallicities possibly higher than any other region of the Milky Way. Can high-resolution spectroscopy tell us more about this unusual population of stars?Spectral Lines on DisplayTuan Do (University of California, Los Angeles, Galactic Center Group) and collaborators performed high-resolution spectroscopic observations of two late-type giant starslocated half a parsec from the Milky Ways supermassive black hole.Comparison of the observed spectra of the two galactic center stars (black) with synthetic spectra with low (blue) and high (orange) [Sc/Fe] values. Click to enlarge. [Do et al. 2018]In order to constrain the metallicities of these stars, Do and collaborators compared the observed spectra to a grid of synthetic spectra and used a spectral synthesis technique to determine the abundances of individual elements. They found that

Spin-Center Shift-Enabled Direct Enantioselective α-Benzylation of Aldehydes with Alcohols.

Science.gov (United States)

Nacsa, Eric D; MacMillan, David W C

2018-03-07

Nature routinely engages alcohols as leaving groups, as DNA biosynthesis relies on the removal of water from ribonucleoside diphosphates by a radical-mediated "spin-center shift" (SCS) mechanism. Alcohols, however, remain underused as alkylating agents in synthetic chemistry due to their low reactivity in two-electron pathways. We report herein an enantioselective α-benzylation of aldehydes using alcohols as alkylating agents based on the mechanistic principle of spin-center shift. This strategy harnesses the dual activation modes of photoredox and organocatalysis, engaging the alcohol by SCS and capturing the resulting benzylic radical with a catalytically generated enamine. Mechanistic studies provide evidence for SCS as a key elementary step, identify the origins of competing reactions, and enable improvements in chemoselectivity by rational photocatalyst design.

Shift of the Acoustic Center of a Closed-Box Loudspeaker in a Linear Array: Investigation Using the Beamforming Technique

DEFF Research Database (Denmark)

Chang, Ji-Ho; Jensen, Joe; Agerkvist, Finn T.

2015-01-01

The center of the spherical waves radiated from a loudspeaker is defined as its acoustic center. This study aims to investigate how the acoustic center of a closed-box loudspeaker is shifted when the loudspeaker is placed in a linear array. That is, the acoustic center of the loudspeaker is estim......The center of the spherical waves radiated from a loudspeaker is defined as its acoustic center. This study aims to investigate how the acoustic center of a closed-box loudspeaker is shifted when the loudspeaker is placed in a linear array. That is, the acoustic center of the loudspeaker...... is estimated when the loudspeaker is placed alone and then the loudspeaker is placed in a linear array composed of two or three identical loudspeakers. The acoustic center of each loudspeaker in the linear arrays is estimated with the other loudspeakers turned off and compared with that in the single...... that the acoustic center is shifted differently depending on the relative position of the loudspeaker in the array. This implies that the performance of sound field control with a linear array of loudspeakers can be improved by taking the shift of the acoustic center into account....

Trends in low-temperature water–gas shift reactivity on transition metals

DEFF Research Database (Denmark)

Schumacher, Nana Maria Pii; Boisen, Astrid; Dahl, Søren

2005-01-01

Low-temperature water–gas shift reactivity trends on transition metals were investigated with the use of a microkinetic model based on a redox mechanism. It is established that the adsorption energies for carbon monoxide and oxygen can describe to a large extent changes in the remaining activation...

Anomalous positive flatband voltage shifts in metal gate stacks containing rare-earth oxide capping layers

KAUST Repository

Caraveo-Frescas, J. A.

2012-03-09

It is shown that the well-known negative flatband voltage (VFB) shift, induced by rare-earth oxide capping in metal gate stacks, can be completely reversed in the absence of the silicon overlayer. Using TaN metal gates and Gd2O3-doped dielectric, we measure a ∼350 mV negative shift with the Si overlayer present and a ∼110 mV positive shift with the Si overlayer removed. This effect is correlated to a positive change in the average electrostatic potential at the TaN/dielectric interface which originates from an interfacial dipole. The dipole is created by the replacement of interfacial oxygen atoms in the HfO2 lattice with nitrogen atoms from TaN.

A dominance shift from the zebra mussel to the invasive quagga mussel may alter the trophic transfer of metals

International Nuclear Information System (INIS)

Matthews, Jonathan; Schipper, Aafke M.; Hendriks, A. Jan; Yen Le, T.T.; Vaate, Abraham bij de; Velde, Gerard van der; Leuven, Rob S.E.W.

2015-01-01

Bioinvasions are a major cause of biodiversity and ecosystem changes. The rapid range expansion of the invasive quagga mussel (Dreissena rostriformis bugensis) causing a dominance shift from zebra mussels (Dreissena polymorpha) to quagga mussels, may alter the risk of secondary poisoning to predators. Mussel samples were collected from various water bodies in the Netherlands, divided into size classes, and analysed for metal concentrations. Concentrations of nickel and copper in quagga mussels were significantly lower than in zebra mussels overall. In lakes, quagga mussels contained significantly higher concentrations of aluminium, iron and lead yet significantly lower concentrations of zinc66, cadmium111, copper, nickel, cobalt and molybdenum than zebra mussels. In the river water type quagga mussel soft tissues contained significantly lower concentrations of zinc66. Our results suggest that a dominance shift from zebra to quagga mussels may reduce metal exposure of predator species. - Highlights: • Invading quagga mussels often displace existing zebra mussels. • Interspecies difference in metal concentration may alter exposure of predators. • Zebra and quagga mussel soft tissue were analysed for metal concentrations. • Generally, quagga mussels contained lower concentrations of metals. • A dominance shift to quagga mussels may reduce metal exposure of predators. - A shift in dominance from zebra mussels to invading quagga mussels may reduce the transfer of metals to predator species

Utilizing the dynamic stark shift as a probe for dielectric relaxation in photosynthetic reaction centers during charge separation.

Science.gov (United States)

Guo, Zhi; Lin, Su; Woodbury, Neal W

2013-09-26

In photosynthetic reaction centers, the electric field generated by light-induced charge separation produces electrochromic shifts in the transitions of reaction center pigments. The extent of this Stark shift indirectly reflects the effective field strength at a particular cofactor in the complex. The dynamics of the effective field strength near the two monomeric bacteriochlorophylls (BA and BB) in purple photosynthetic bacterial reaction centers has been explored near physiological temperature by monitoring the time-dependent Stark shift during charge separation (dynamic Stark shift). This dynamic Stark shift was determined through analysis of femtosecond time-resolved absorbance change spectra recorded in wild type reaction centers and in four mutants at position M210. In both wild type and the mutants, the kinetics of the dynamic Stark shift differ from those of electron transfer, though not in the same way. In wild type, the initial electron transfer and the increase in the effective field strength near the active-side monomer bacteriochlorophyll (BA) occur in synchrony, but the two signals diverge on the time scale of electron transfer to the quinone. In contrast, when tyrosine is replaced by aspartic acid at M210, the kinetics of the BA Stark shift and the initial electron transfer differ, but transfer to the quinone coincides with the decay of the Stark shift. This is interpreted in terms of differences in the dynamics of the local dielectric environment between the mutants and the wild type. In wild type, comparison of the Stark shifts associated with BA and BB on the two quasi-symmetric halves of the reaction center structure confirm that the effective dielectric constants near these cofactors are quite different when the reaction center is in the state P(+)QA(-), as previously determined by Steffen et al. at 1.5 K (Steffen, M. A.; et al. Science 1994, 264, 810-816). However, it is not possible to determine from static, low-temperature measurments if the

U.S. Department of Energy National Center of Excellence for Metals Recycle

International Nuclear Information System (INIS)

Adams, V.; Bennett, M.; Bishop, L.

1998-06-01

The US Department of Energy (DOE) National Center of Excellence for Metals Recycle has recently been established. The vision of this new program is to develop a DOE culture that promotes pollution prevention by considering the recycle and reuse of metal as the first and primary disposition option and burial as a last option. The Center of Excellence takes the approach that unrestricted release of metal is the first priority because it is the most cost-effective disposition pathway. Where this is not appropriate, restricted release, beneficial reuse, and stockpile of ingots are considered. The Center has gotten off to a fast start. Current recycling activities include the sale of 40,000 tons of scrap metal from the East Tennessee Technology Park (formerly K-25 Plant) K-770 scrap yard, K-1064 surplus equipment and machinery, 7,000 PCB-contaminated drums, 12,000 tons of metal from the Y-12 scrap yard, and 1,000 metal pallets. In addition, the Center of Excellence is developing a toolbox for project teams that will contain a number of specific tools to facilitate metals recycle. This Internet-based toolbox will include primers, computer software, and case studies designed to help sites to perform life cycle analysis, perform ALARA (As Low As is Reasonably Achievable) analysis for radiation exposures, produce pollution prevention information and documentation, manage their materials inventory, produce independent government estimates, and implement sale/service contracts. The use of these tools is described for two current activities: disposition of scrap metal in the Y-12 scrap yard, and disposition of PCB-contaminated drums. Members of the Center look forward to working with all DOE sites, regulatory authorities, the private sector, and other stakeholders to achieve the metals recycle goals

The effect of resident physician stress, burnout, and empathy on patient-centered communication during the long-call shift.

Science.gov (United States)

Passalacqua, Stacey A; Segrin, Chris

2012-01-01

During the long-call shift medical residents experience a number of stressors that could compromise the quality of care they provide to their patients. The aim of this study was to investigate how perceived stress and burnout affect changes in empathy over the long-call shift and how those changes in empathy are associated with patient-centered communication practices. Residents (n=93) completed self-report measures of stress, burnout, and empathy at the start of their long-call shift and then completed measures of empathy and patient-centered communication at the end of the same shift. There was a significant decline in physician empathy from the beginning to the end of the long-call shift. Perceived stress was significantly associated with higher burnout, which was, in turn, significantly associated with declines in empathy from pre- to posttest. Declines in empathy predicted lower self-reported patient-centered communication during the latter half of the shift. This study suggests that residents who perceive high levels of stress are at risk for burnout and deterioration in empathy toward their patients, both of which may compromise the quality of their interactions with patients.

Large Positive and Negative Lateral Shifts from an Anisotropic Metamaterial Slab Backed by a Metal

International Nuclear Information System (INIS)

Min, Cheng; Rong, Chen

2009-01-01

The lateral shift of a light beam at the surface of an anisotropic metamaterial (AMM) slab backed by a metal is investigated. Analytical expressions of the lateral shifts are derived using the stationary-phase method, in the case that total refection does and does not occur at the first interface. The sign of the lateral shift in two situations is discussed, and the necessary conditions for the lateral shift to be positive or negative are given. It is shown that the thickness and physical parameters of the AMM slab and the incident angle of the light beam strongly affect the properties of the lateral shift. Numerical results validate these conclusions. The lossy effect of the metamaterial on the lateral shift is also investigated

The effect of work shift configurations on emergency medical dispatch center response.

Science.gov (United States)

Montassier, Emmanuel; Labady, Julien; Andre, Antoine; Potel, Gilles; Berthier, Frederic; Jenvrin, Joel; Penverne, Yann

2015-01-01

It has been proved that emergency medical dispatch centers (EMDC) save lives by promoting an appropriate allocation of emergency medical service resources. Indeed, optimal dispatcher call duration is pivotal to reduce the time gap between the time a call is placed and the delivery of medical care. However, little is known about the impact of work shift configurations (i.e., work shift duration and work shift rotation throughout the day) and dispatcher call duration. Thus, the objective of our study was to assess the effect of work shift configurations on dispatcher call duration. During a 1-year study period, we analyzed the dispatcher call durations for medical and trauma calls during the 4 different work shift rotations (day, morning, evening, and night) and during the 10-hour work shift of each dispatcher in the EMDC of Nantes. We extracted dispatcher call durations from our advanced telephone system, configured with CC Pulse + (Genesys, Alcatel Lucent), and collected them in a custom designed database (Excel, Microsoft). Afterward, we analyzed these data using linear mixed effects models. During the study period, our EMDC received 408,077 calls. Globally, the mean dispatcher call duration was 107 ± 45 seconds. Based on multivariate linear mixed effects models, the dispatcher call duration was affected by night work shift and work shift duration greater than 8 hours, increasing it by about 10 ± 1 seconds and 4 ± 1 seconds, respectively (both p work shift rotation and duration, with longer durations seen over night shifts and shifts over 8 hours. While these differences are small and may not have clinical significance, they may have implications for EMDC efficiency.

Surface shift of the occupied and unoccupied 4f levels of the rare-earth metals

DEFF Research Database (Denmark)

Aldén, Magnus; Johansson, Börje; Skriver, Hans Lomholt

1995-01-01

The surface energy shifts of the occupied and unoccupied 4f levels for the lanthanide metals have been calculated from first principles by means of a Green’s-function technique within the tight-binding linear muffin-tin orbitals method. We use the concept of complete screening to identify...... the occupied and unoccupied 4f energy level shifts as the surface segregation energy of a 4fn-1 and 4fn+1 impurity atom, respectively, in a 4fn host metal. The calculations include both initial- and final-state effects and give values that are considerably lower than those measured on polycrystalline samples...... as well as those found in previous initial-state model calculations. The present theory agrees well with very recent high-resolution, single-crystal film measurements for Gd, Tb, Dy, Ho, Er, Tm, and Lu. We furthermore utilize the unique possibility offered by the lanthanide metals to clarify the roles...

A tri-metal centered metal-organic framework for solid-phase microextraction of environmental contaminants with enhanced extraction efficiency

International Nuclear Information System (INIS)

Liu, Shuqin; Xie, Lijun; Hu, Qingkun; Yang, Huangsheng; Pan, Guanrui; Zhu, Fang; Yang, Shenghong; Ouyang, Gangfeng

2017-01-01

This study presents the preparation and the characterizations of six tri-metal centered metal-organic frameworks (tM-MOFs) as solid-phase microextraction (SPME) adsorbents. Possessing different proportions of Al, Ga and In atoms in their frameworks, the tM-MOF-based SPME coatings exhibited different extraction performance towards the organic pollutants. Extraction results showed that the M4 (Al 0.593 Ga 0.167 In 0.240 (O 2 C 2 H 4 )(h 2 fipbb)) coating exhibited the best enrichment ability among six tM-MOFs. In addition, it showed better extraction efficiency towards the analytes than three single-metal centered MOFs coatings and a commercial polydimethylsiloxane (PDMS) coating. The adsorption process of the M4 coating was physical adsorption and it was mainly affected by the diffusion process of the compound from the sample to the material, which is the same with the adsorption processes of the single-metal centered MOFs coatings. Under optimal conditions (extraction time, 3 min; NaCl concentration, 25% (w/v); desorption temperature, 270 °C; extraction temperature, 30 °C), the M4 coating achieved low detection limits (0.13–0.88 ng L −1 ) and good linearity (5–2000 and 5–5000 ng L −1 ) for benzene series compounds. The repeatabilities (n = 5) for single fiber were between 4.3 and 8.1%, while the reproducibilities (n = 3) of fiber-to-fiber were in the range of 7.9–12.7%. Finally, a M4 coated SPME fiber was successfully applied to the analysis of environmental water samples with satisfactory recoveries (80.8%–119.5%). - Highlights: • Six tri-metal centered metal-organic frameworks were synthesized and characterized. • Novel SPME fibers were fabricated with silicone sealant film and tri-metal centered metal-organic frameworks crystals. • The self-made fiber exhibited excellent extraction performance to organic pollutants. • The self-made fiber was used for analysis of benzene series compounds in environmental water samples.

Magnetic resonance studies of isotopically labeled paramagnetic proteins: (2FE-2S) ferredoxins

Energy Technology Data Exchange (ETDEWEB)

Cheng, H.; Xia, B.; Chae, Y.K.; Westler, W.M.; Markley, J.L. [Univ. of Wisconsin, Madison, WI (United States)

1994-12-01

Recent developments in NMR spectroscopy, especially multidimensional, multinuclear NMR techniques, have made NMR the most versatile tool available for studying protein structure and function in solution. Unlike diamagnetic proteins, paramagnetic proteins contain centers with unpaired electrons. These unpaired electrons interact with magnetic nuclei either through chemical bonds by a contact mechanism or through space by a pseudocontact mechanism. Such interactions make the acquisition and analysis of NMR spectra of paramagnetic proteins more challenging than those of diamagnetic proteins. Some NMR signals from paramagnetic proteins are shifted outside the chemical shift region characteristic of diamagnetic proteins; these {open_quotes}hyperfine-shifted{close_quotes} resonances originate from nuclei that interact with unpaired electrons from the paramagnetic center. The large chemical shift dispersion in spectra of paramagnetic proteins makes it difficult to excite the entire spectral window and leads to distortions in the baseline. Interactions with paramagnetic centers shorten T{sub 1} and T{sub 2} relaxation times of nuclei; the consequences are line broadening and lower spectral sensitivity. Scalar (through bond) and dipolar (through space) interactions between pairs of nuclei are what give rise to crosspeak signals in multi-dimensional NMR spectra of small diamagnetic proteins. When such interactions involve a nucleus that is strongly relaxed by interaction with a paramagnetic center, specialized methods may be needed for its detection or it may be completely undetectable by present nD NMR methods.

Band shift of 2D transition-metal dichalcogenide alloys: size and composition effects

Science.gov (United States)

Zhao, Yipeng; Zhang, Zhe; Ouyang, Gang

2018-04-01

Band engineering of 2D transition-metal dichalcogenides (2D-TMDs) is a vital task for their applications in electronic and optoelectronic nanodevices. In this study, we investigate the joint effect from size and composition contributions on the band shift of 2D-TMD alloys in terms of atomic bond relaxation consideration. A theoretical model is proposed to pursue the underlying mechanism, which can connect the band offset with the atomic bonding identities in the 2D-TMD alloys. We reveal that the bandgap of 2D-TMD alloys presents a bowing shape owing to the size-dependent interaction among atoms and shows blue shift or red shift due to different intermixing of components. It is demonstrated that both size and composition can be performed as the useful methods to modulate the band shift, which suggests an effective way to realize the desirable properties of 2D-TMD alloys.

Study of metal specific interaction, F-LUMO and VL shift to understand interface of CuPc thin films and noble metal surfaces

Energy Technology Data Exchange (ETDEWEB)

Sinha, Sumona; Mukherjee, M., E-mail: manabendra.mukherjee@saha.ac.in

2015-10-30

Graphical abstract: - Highlights: • F-LUMO, a hybridized state near E{sub F} confirms partial charge transfer. • Non-significant role of partial charge transfer in VL shift over push back effect. • Pyrrole sites affected for partial charge transfer from Cu and Ag substrates. • Negligible effect on pyrrole cites for Pt and Au substrates. - Abstract: The performances of organic electronic devices are significantly associated with their energy level alignment at organic semiconductor/metal–electrode interfaces. The electronic character of an organic semiconducting molecular over-layer on a metal surface can vary from semiconducting to metallic, depending on the nature of the molecular orbitals with respect to the Fermi level of the electrode. The general tendency of extrapolating established models for single crystal substrates to ‘real’ device substrates is highly misleading. Hence, the importance of metal specific interaction, former lowest unoccupied molecular orbital (F-LUMO) and vacuum level (VL) shift have been investigated as a function of thickness of the deposited films by means of photoelectron spectroscopy (XPS and UPS) to understand the interface between CuPc and Cu, Ag, Pt and Au foils sequentially. The XPS data provides the signature of affectability of pyrrole sites of CuPc molecules for partial charge transfer from Cu and Ag substrates while a negligible effect on pyrrole cites resulted for Pt and Au substrates. Furthermore, the appearance of F-LUMO, a hybridized state close to the Fermi level gives confirmatory information about partial charge transfer. Contrary to the general belief that vacuum level shift caused by charge transfer can partially or totally cancel that for push back effect, our observation indicates that the partial charge transfer does not play significant role in the shift of vacuum level. The entire thickness dependent electronic energy level alignment of CuPc films on all noble metal substrates is explained in terms

Study of metal specific interaction, F-LUMO and VL shift to understand interface of CuPc thin films and noble metal surfaces

International Nuclear Information System (INIS)

Sinha, Sumona; Mukherjee, M.

2015-01-01

Graphical abstract: - Highlights: • F-LUMO, a hybridized state near E_F confirms partial charge transfer. • Non-significant role of partial charge transfer in VL shift over push back effect. • Pyrrole sites affected for partial charge transfer from Cu and Ag substrates. • Negligible effect on pyrrole cites for Pt and Au substrates. - Abstract: The performances of organic electronic devices are significantly associated with their energy level alignment at organic semiconductor/metal–electrode interfaces. The electronic character of an organic semiconducting molecular over-layer on a metal surface can vary from semiconducting to metallic, depending on the nature of the molecular orbitals with respect to the Fermi level of the electrode. The general tendency of extrapolating established models for single crystal substrates to ‘real’ device substrates is highly misleading. Hence, the importance of metal specific interaction, former lowest unoccupied molecular orbital (F-LUMO) and vacuum level (VL) shift have been investigated as a function of thickness of the deposited films by means of photoelectron spectroscopy (XPS and UPS) to understand the interface between CuPc and Cu, Ag, Pt and Au foils sequentially. The XPS data provides the signature of affectability of pyrrole sites of CuPc molecules for partial charge transfer from Cu and Ag substrates while a negligible effect on pyrrole cites resulted for Pt and Au substrates. Furthermore, the appearance of F-LUMO, a hybridized state close to the Fermi level gives confirmatory information about partial charge transfer. Contrary to the general belief that vacuum level shift caused by charge transfer can partially or totally cancel that for push back effect, our observation indicates that the partial charge transfer does not play significant role in the shift of vacuum level. The entire thickness dependent electronic energy level alignment of CuPc films on all noble metal substrates is explained in terms of a

U.S. Department of Energy National Center of Excellence for Metals Recycle

International Nuclear Information System (INIS)

Adams, V.; Bennett, M.; Bishop, L.

1998-05-01

The US Department of Energy (DOE) National Center of Excellence for Metals Recycle has recently been established. The vision of this new program is to develop a DOE culture that promotes pollution prevention by considering the recycle and reuse of metal as the first and primary disposition option and burial as a last option. The Center of Excellence takes the approach that unrestricted release of metal is the first priority because it is the most cost-effective disposition pathway. Where this is not appropriate, restricted release, beneficial reuse, and stockpile of ingots are considered. Current recycling activities include the sale of 40,000 tons of scrap metal from the East Tennessee Technology Park (formerly K-25 Plant) K-770 scrap yard, K-1064 surplus equipment and machinery, 7,000 PCB-contaminated drums, 12,000 tons of metal from the Y-l2 scrap yard, and 1,000 metal pallets. In addition, the Center of Excellence is developing a toolbox for project teams that will contain a number of specific tools to facilitate metals recycle. This Internet-based toolbox will include primers, computer programs, and case studies designed to help sites to perform life cycle analysis, perform ALARA (As Low As is Reasonably Achievable) analysis for radiation exposures, provide pollution prevention information and documentation, and produce independent government estimates. The use of these tools is described for two current activities: disposition of scrap metal in the Y-12 scrapyard, and disposition of PCB-contaminated drums

Two-point anchoring of a lanthanide-binding peptide to a target protein enhances the paramagnetic anisotropic effect

International Nuclear Information System (INIS)

Saio, Tomohide; Ogura, Kenji; Yokochi, Masashi; Kobashigawa, Yoshihiro; Inagaki, Fuyuhiko

2009-01-01

Paramagnetic lanthanide ions fixed in a protein frame induce several paramagnetic effects such as pseudo-contact shifts and residual dipolar couplings. These effects provide long-range distance and angular information for proteins and, therefore, are valuable in protein structural analysis. However, until recently this approach had been restricted to metal-binding proteins, but now it has become applicable to non-metalloproteins through the use of a lanthanide-binding tag. Here we report a lanthanide-binding peptide tag anchored via two points to the target proteins. Compared to conventional single-point attached tags, the two-point linked tag provides two to threefold stronger anisotropic effects. Though there is slight residual mobility of the lanthanide-binding tag, the present tag provides a higher anisotropic paramagnetic effect

Multiplicity dependence of matrix-induced frequency shifts for atomic transitions of the group 12 metals in rare gas solids

International Nuclear Information System (INIS)

Laursen, S.L.; Cartland, H.E.

1991-01-01

Atomic resonances of the group 12 metal atoms, Hg, Cd, and Zn, undergo frequency shifts from the gas phase atomic line when trapped in rare gas matrices of Ar, Kr, and Xe at 12 K. As expected, the shifts are approximately linear in polarizability of the rare gas, but the slope of this line depends on whether the transition in question is 1 P 1 left-arrow 1 S 0 or 3 P 1 left-arrow 1 S 0 . Thus the matrix-induced frequency shift is dependent on the singlet or triplet nature of the excited state as well as on the matrix material. This dependence on multiplicity is discussed in terms of interactions between the excited-state atomic orbitals and the matrix. The results are compared to matrix studies of other metals and to related gas-phase work on diatomic van der Waals complexes of group 12 metals with rare gases

Surface shift of the occupied and unoccupied 4f levels of the rare-earth metals

Science.gov (United States)

Aldén, M.; Johansson, B.; Skriver, H. L.

1995-02-01

The surface energy shifts of the occupied and unoccupied 4f levels for the lanthanide metals have been calculated from first principles by means of a Green's-function technique within the tight-binding linear muffin-tin orbitals method. We use the concept of complete screening to identify the occupied and unoccupied 4f energy level shifts as the surface segregation energy of a 4fn-1 and 4fn+1 impurity atom, respectively, in a 4fn host metal. The calculations include both initial- and final-state effects and give values that are considerably lower than those measured on polycrystalline samples as well as those found in previous initial-state model calculations. The present theory agrees well with very recent high-resolution, single-crystal film measurements for Gd, Tb, Dy, Ho, Er, Tm, and Lu. We furthermore utilize the unique possibility offered by the lanthanide metals to clarify the roles played by the initial and the different final states of the core-excitation process, permitted by the fact that the so-called initial-state effect is identical upon 4f removal and 4f addition. Surface energy and work function calculations are also reported.

Apoastron shift constraints on dark matter distribution at the Galactic Center

International Nuclear Information System (INIS)

Zakharov, A. F.; Nucita, A. A.; De Paolis, F.; Ingrosso, G.

2007-01-01

The existence of dark matter (DM) at scales of a few parsecs down to ≅10 -5 pc around the centers of galaxies and, in particular, in the Galactic Center region has been considered in the literature. Under the assumption that such a DM clump, principally constituted by nonbaryonic matter (like weakly interacting massive particles) does exist at the center of our galaxy, the study of the γ-ray emission from the Galactic Center region allows us to constrain both the mass and the size of this DM sphere. Further constraints on the DM distribution parameters may be derived by observations of bright infrared stars around the Galactic Center. Hall and Gondolo [J. Hall and P. Gondolo, Phys. Rev. D 74, 063511 (2006)] used estimates of the enclosed mass obtained in various ways and tabulated by Ghez et al. [A. M. Ghez et al., Astron. Nachr. 324, 527 (2003); A. M. Ghez et al., Astrophys. J. 620, 744 (2005)]. Moreover, if a DM cusp does exist around the Galactic Center it could modify the trajectories of stars moving around it in a sensible way depending on the DM mass distribution. Here, we discuss the constraints that can be obtained with the orbit analysis of stars (as S2 and S16) moving inside the DM concentration with the present and next generations of large telescopes. In particular, consideration of the S2 star apoastron shift may allow improving limits on the DM mass and size

Characterizing the magnetic susceptibility tensor of lanthanide-containing polymethylated-DOTA complexes

Energy Technology Data Exchange (ETDEWEB)

Strickland, Madeleine [National Institutes of Health, Laboratory of Molecular Biophysics, Biochemistry and Biophysics Center, National Heart, Lung, and Blood Institute (United States); Schwieters, Charles D. [National Institutes of Health, Office of Intramural Research, Center for Information Technology (United States); Göbl, Christoph [Technische Universität München, Department of Chemistry (Germany); Opina, Ana C. L. [National Institutes of Health, Imaging Probe Development Center, National Heart, Lung, and Blood Institute (United States); Strub, Marie-Paule [National Institutes of Health, Laboratory of Molecular Biophysics, Biochemistry and Biophysics Center, National Heart, Lung, and Blood Institute (United States); Swenson, Rolf E.; Vasalatiy, Olga [National Institutes of Health, Imaging Probe Development Center, National Heart, Lung, and Blood Institute (United States); Tjandra, Nico, E-mail: tjandran@nhlbi.nih.gov [National Institutes of Health, Laboratory of Molecular Biophysics, Biochemistry and Biophysics Center, National Heart, Lung, and Blood Institute (United States)

2016-10-15

Lanthanide complexes based on the DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) cage are commonly used as phase contrast agents in magnetic resonance imaging, but can also be utilized in structural NMR applications due to their ability to induce either paramagnetic relaxation enhancement or a pseudocontact shift (PCS) depending on the choice of the lanthanide. The size and sign of the PCS for any given atom is determined by its coordinates relative to the metal center, and the characteristics of the lanthanide’s magnetic susceptibility tensor. Using a polymethylated DOTA tag (Ln-M8-SPy) conjugated to ubiquitin, we calculated the position of the metal center and characterized the susceptibility tensor for a number of lanthanides (dysprosium, thulium, and ytterbium) under a range of pH and temperature conditions. We found that there was a difference in temperature sensitivity for each of the complexes studied, which depended on the size of the lanthanide ion as well as the isomeric state of the cage. Using {sup 17}O-NMR, we confirmed that the temperature sensitivity of the compounds was enhanced by the presence of an apically bound water molecule. Since amide-containing lanthanide complexes are known to be pH sensitive and can be used as probes of physiological pH, we also investigated the effect of pH on the Ln-M8-SPy susceptibility tensor, but we found that the changes in this pH range (5.0–7.4) were not significant.

Characterizing the magnetic susceptibility tensor of lanthanide-containing polymethylated-DOTA complexes

International Nuclear Information System (INIS)

Strickland, Madeleine; Schwieters, Charles D.; Göbl, Christoph; Opina, Ana C. L.; Strub, Marie-Paule; Swenson, Rolf E.; Vasalatiy, Olga; Tjandra, Nico

2016-01-01

Lanthanide complexes based on the DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) cage are commonly used as phase contrast agents in magnetic resonance imaging, but can also be utilized in structural NMR applications due to their ability to induce either paramagnetic relaxation enhancement or a pseudocontact shift (PCS) depending on the choice of the lanthanide. The size and sign of the PCS for any given atom is determined by its coordinates relative to the metal center, and the characteristics of the lanthanide’s magnetic susceptibility tensor. Using a polymethylated DOTA tag (Ln-M8-SPy) conjugated to ubiquitin, we calculated the position of the metal center and characterized the susceptibility tensor for a number of lanthanides (dysprosium, thulium, and ytterbium) under a range of pH and temperature conditions. We found that there was a difference in temperature sensitivity for each of the complexes studied, which depended on the size of the lanthanide ion as well as the isomeric state of the cage. Using "1"7O-NMR, we confirmed that the temperature sensitivity of the compounds was enhanced by the presence of an apically bound water molecule. Since amide-containing lanthanide complexes are known to be pH sensitive and can be used as probes of physiological pH, we also investigated the effect of pH on the Ln-M8-SPy susceptibility tensor, but we found that the changes in this pH range (5.0–7.4) were not significant.

Support effects and catalytic trends for water gas shift activity of transition metals

DEFF Research Database (Denmark)

Boisen, Astrid; Janssens, T.V.W.; Schumacher, Nana Maria Pii

2010-01-01

Water gas shift activity measurements for 12 transition metals (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Re, Ir, Pt, Au) supported on inert MgAl2O4 and Ce0.75Zr0.25O2 are presented, to elucidate the influence of the active metal and the support. The activity is related to the adsorption energy of molecular...... activity on the MgAl2O4 support and are both characterized by weak CO adsorption. For the MgAl2O4-supported catalysts a volcano-type relation between the activity and the adsorption energy of atomic oxygen on the metal is obtained. The maximum activity is found for metals with a binding energy of oxygen...... around −2.5 eV. No clear correlation exists with the adsorption energy of CO. In contrast, the activity for the Ce0.75Zr0.25O2 support increases with increasing adsorption strength for CO, and based on a relatively low activity of Cu the activity does not seem to depend on the adsorption energy of oxygen...

Measuring the spin polarization of alkali-metal atoms using nuclear magnetic resonance frequency shifts of noble gases

Directory of Open Access Journals (Sweden)

X. H. Liu

2015-10-01

Full Text Available We report a novel method of measuring the spin polarization of alkali-metal atoms by detecting the NMR frequency shifts of noble gases. We calculated the profile of 87Rb D1 line absorption cross sections. We then measured the absorption profile of the sample cell, from which we calculated the 87Rb number densities at different temperatures. Then we measured the frequency shifts resulted from the spin polarization of the 87Rb atoms and calculated its polarization degrees at different temperatures. The behavior of frequency shifts versus temperature in experiment was consistent with theoretical calculation, which may be used as compensative signal for the NMRG closed-loop control system.

A method for the experimental determination of surface photoemission core-level shifts for 3d transition metals

NARCIS (Netherlands)

Shamsutdinov, N.R.; Sloof, W.G.; Böttger, A.J.

2005-01-01

A method is presented to determine the photoelectron surface core-level shift (SCLS) of 3d transition metals using x-ray photoelectron spectroscopy. The experimental difficulties arising from the relatively large broadening of photoemission lines in the 3d transition series can be overcome by the

Management process invaded Ames as the Center shifted from NACA to NASA oversight. Ames constructed

Science.gov (United States)

1968-01-01

Management process invaded Ames as the Center shifted from NACA to NASA oversight. Ames constructed a review room in its headquarters building where, in the graphical style that prevailed in the 1960's, Ames leadership could review progress against schedule, budget and performance measures. Shown, in October 1965 is Merrill Mead chief of Ames' program and resources office. (for H Julian Allen Retirement album)

Tunable paramagnetic relaxation enhancements by [Gd(DPA)3]3- for protein structure analysis

International Nuclear Information System (INIS)

Yagi, Hiromasa; Loscha, Karin V.; Su, Xun-Cheng; Stanton-Cook, Mitchell; Huber, Thomas; Otting, Gottfried

2010-01-01

Paramagnetic relaxation enhancements (PRE) present a powerful source of structural information in nuclear magnetic resonance (NMR) studies of proteins and protein-ligand complexes. In contrast to conventional PRE reagents that are covalently attached to the protein, the complex between gadolinium and three dipicolinic acid (DPA) molecules, [Gd(DPA) 3 ] 3- , can bind to proteins in a non-covalent yet site-specific manner. This offers straightforward access to PREs that can be scaled by using different ratios of [Gd(DPA) 3 ] 3- to protein, allowing quantitative distance measurements for nuclear spins within about 15 A of the Gd 3+ ion. Such data accurately define the metal position relative to the protein, greatly enhancing the interpretation of pseudocontact shifts induced by [Ln(DPA) 3 ] 3- complexes of paramagnetic lanthanide (Ln 3+ ) ions other than gadolinium. As an example we studied the quaternary structure of the homodimeric GCN4 leucine zipper.

A dominance shift from the zebra mussel to the invasive quagga mussel may alter the trophic transfer of metals.

Science.gov (United States)

Matthews, Jonathan; Schipper, Aafke M; Hendriks, A Jan; Yen Le, T T; Bij de Vaate, Abraham; van der Velde, Gerard; Leuven, Rob S E W

2015-08-01

Bioinvasions are a major cause of biodiversity and ecosystem changes. The rapid range expansion of the invasive quagga mussel (Dreissena rostriformis bugensis) causing a dominance shift from zebra mussels (Dreissena polymorpha) to quagga mussels, may alter the risk of secondary poisoning to predators. Mussel samples were collected from various water bodies in the Netherlands, divided into size classes, and analysed for metal concentrations. Concentrations of nickel and copper in quagga mussels were significantly lower than in zebra mussels overall. In lakes, quagga mussels contained significantly higher concentrations of aluminium, iron and lead yet significantly lower concentrations of zinc66, cadmium111, copper, nickel, cobalt and molybdenum than zebra mussels. In the river water type quagga mussel soft tissues contained significantly lower concentrations of zinc66. Our results suggest that a dominance shift from zebra to quagga mussels may reduce metal exposure of predator species. Copyright © 2015 Elsevier Ltd. All rights reserved.

Global financial centers: shifting power balance

NARCIS (Netherlands)

Aalbers, M.B.

2009-01-01

London and New York are the most important global financial centers in the world. Tokyo used to be considered the third global financial center, but has lost its position in the last 20 years, partly as a result of a sustained recession and partly because both Japanese society and Japanese economy

The coordination chemistry of the neutral tris-2-pyridyl silicon ligand [PhSi(6-Me-2-py)3].

Science.gov (United States)

Plajer, Alex J; Colebatch, Annie L; Enders, Markus; García-Romero, Álvaro; Bond, Andrew D; García-Rodríguez, Raúl; Wright, Dominic S

2018-05-22

Difficulties in the preparation of neutral ligands of the type [RSi(2-py)3] (where 2-py is an unfunctionalised 2-pyridyl ring unit) have thwarted efforts to expand the coordination chemistry of ligands of this type. However, simply switching the pyridyl substituents to 6-methyl-pyridyl groups (6-Me-2-py) in the current paper has allowed smooth, high-yielding access to the [PhSi(6-Me-2-py)3] ligand (1), and the first exploration of its coordination chemistry with transition metals. The synthesis, single-crystal X-ray structures and solution dynamics of the new complexes [{PhSi(6-Me-2-py)3}CuCH3CN][PF6], [{PhSi(6-Me-2-py)3}CuCH3CN][CuCl2], [{PhSi(6-Me-2-py)3}FeCl2], [{PhSi(6-Me-2-py)3}Mo(CO)3] and [{PhSi(6-Me-2-py)3}CoCl2] are reported. The paramagnetic Fe2+ and Co2+ complexes show strongly shifted NMR resonances for the coordinated pyridyl units due to large Fermi-contact shifts. However, magnetic anisotropy also leads to considerable pseudo-contact shifts so that both contributions have to be included in the paramagnetic NMR analysis.

Supramolecular assembly of group 11 phosphorescent metal complexes for chemosensors of alcohol derivatives

Science.gov (United States)

Lintang, H. O.; Ghazalli, N. F.; Yuliati, L.

2018-04-01

We report on systematic study on vapochromic sensing of ethanol by using phosphorescent trinuclear metal pyrazolate complexes with supramolecular assembly of weak intermolecular metal-metal interactions using 4-(3,5-dimethoxybenzyl)-3,5-dimethyl pyrazole ligand (1) and group 11 metal ions (Cu(I), Ag(I), Au(I)). Upon excitation at 284, the resulting complexes showed emission bands with a peak centered at 616, 473 and 612 nm for 2(Cu), 2(Ag) and 2(Au), respectively. Chemosensor 2(Cu) showed positive response to ethanol vapors in 5 mins by blue-shifting its emission band from 616 to 555 nm and emitting bright orange to green. Otherwise 2(Au) gave shifting from its emission band centered at 612 to 587 nm with Δλ of 25 nm (41%) and color changes from red-orange to light green-orange while 2(Ag) showed quenching in its original emission intensity at 473 nm in 40% with color changes from dark green to less emissive. These results demonstrate that sensing capability of chemosensor 2(Cu) with suitable molecular design of ligand and metal ion in the complex is due to the formation of a weak intermolecular hydrogen bonding interaction of O atom at the methoxy of the benzyl ring with the OH of the vapors at the outside of the molecules.

Surface-Emitting Distributed Feedback Terahertz Quantum-Cascade Lasers in Metal-Metal Waveguides

Science.gov (United States)

Kumar, Sushil; Williams, Benjamin S.; Qin, Qi; Lee, Alan W. M.; Hu, Qing; Reno, John L.

2007-01-01

Single-mode surface-emitting distributed feedback terahertz quantumcascade lasers operating around 2.9 THz are developed in metal-metal waveguides. A combination of techniques including precise control of phase of reflection at the facets, and u e of metal on the sidewalls to eliminate higher-order lateral modes allow robust single-mode operation over a range of approximately 0.35 THz. Single-lobed far-field radiation pattern is obtained using a pi phase-shift in center of the second-order Bragg grating. A grating device operating at 2.93 THz lased up to 149 K in pulsed mode and a temperature tuning of 19 .7 GHz was observed from 5 K to 147 K. The same device lased up to 78 K in continuous-wave (cw) mode emitting more than 6 m W of cw power at 5 K. ln general, maximum temperature of pulsed operation for grating devices was within a few Kelvin of that of multi-mode Fabry-Perot ridge lasers

Teaching - methodical and research center of hydrogen power engineering and platinum group metals in the former Soviet Union countries

International Nuclear Information System (INIS)

Evdokimov, A.A; Sigov, A.S; Shinkarenko, V.V.

2005-01-01

Full text: Teaching - Methodical and Research Center (TMRC) 'Sokolinaja Gora' is founded in order to provide methodical-information and scientific support of institutes of higher education in the field of hydrogen power engineering and platinum group metals in Russia and in the countries of the Former Soviet union. It is independent association of creative communities of scientist of higher educational specialists. The main directions of the Center activity are: 1. Teaching-methodological support and development of teaching in the field of hydrogen power engineering and platinum group metals in Russia in the countries of the Former Soviet Union. Themes of teaching includes the basic of safe using of hydrogen technologies and devices, ecological, economic and law aspects of new hydrogen power engineering, transition to which in 21 century is one of the central problems of mankind survival; 2. Organizing of joint researches by independent creative communities of scientists in the field of hydrogen power engineering and platinum group metal; 3. Independent scientific examination, which is made by Advisory Committee of High Technologies consisting of representatives of the countries of Former Soviet Union, which are standing participants of an Annual International Symposia 'Hydrogen Power Engineering and Platinum Group Metals in the Former Soviet Union Countries'. Structure of the Center: 1. Center of strategic development in the field of high technologies; 2. Scientific Research Institute of Hydrogen Power Engineering and Platinum Group Metals; 3. Teaching-Methodical Association in specialization 'Hydrogen Power Engineering and economics' and hydrogen wide spread training; 4. Media Center 'Hydrogen Power Engineering and Platinum Group Metals', 5. Organizational Center; 6. Administrative Center. The Center will be established step-by-step in 2005-2010 on the basis of the following programs: Teaching-methodological program. On the basis of this program it is planned to

Fractal pattern growth simulation in electrodeposition and study of the shifting of center of mass

International Nuclear Information System (INIS)

Shaikh, Yusuf H.; Khan, A.R.; Pathan, J.M.; Patil, Aruna; Behere, S.H.

2009-01-01

We presented simulation of fractal pattern in electrodeposition (Diffusion limited aggregation) using concept of off lattice walk. It is seen that the growth patterns are based on a parameter called 'bias'. This parameter 'bias' controls the growth of patterns similar to that of electric field in electrodeposition technique. In present study the fractal patterns are grown for different values of 'bias'. Dendritic patterns grown at lower value of 'bias' comprises open structure and show limited branching. As the bias is increased the growth tends to be dense and show more crowded branching. Box counting was implemented to calculate fractal dimension. The structural and textural complexities and are compared with the experimental observations. It was also noted that in the evolution of DLA patterns, the center of mass of the growth is shifted slightly. We tracked the position of the center of mass of simulated electro deposits under different electric field conditions. The center of mass exhibit random walk like patterns and it wanders around the origin or the starting point of the growth.

Task shifting of HIV/AIDS case management to Community Health Service Centers in urban China: a qualitative policy analysis.

Science.gov (United States)

Ma, Fuchang; Lv, Fan; Xu, Peng; Zhang, Dapeng; Meng, Sining; Ju, Lahong; Jiang, Huihui; Ma, Liping; Sun, Jiangping; Wu, Zunyou

2015-07-02

The growing number of people living with HIV/AIDS (PLWHA) in China points to an increased need for case management services of HIV/AIDS. This study sought to explore the challenges and enablers in shifting the HIV/AIDS case management services from Centers for Disease Control and Prevention (CDCs) to Community Health Service Centers (CHSCs) in urban China. A qualitative method based on the Health Policy Triangle (HPT) framework was employed to gain in-depth insights into four elements of the task shifting strategy. This included a review on published literature and health policy documents, 15 focus group discussions (FGDs) and 30 in-depth interviews (IDIs) with four types of key actors from three cities in China. A total of 78 studies and 17 policy files at the national, municipal and local levels were obtained and reviewed comprehensively. Three semi-structured interview guides were used to explore key actors' views on shifting the HIV/AIDS case management services to CHSCs. It is necessary and feasible for CHSCs to engage in case management services for PLWHA in local communities. The increasing number of PLWHA and shortage of qualified health professionals in CDCs made shifting case management services downwards to CHSCs an urgent agenda. CHSCs' wide distribution, technical capacity, accessibility and current practice enabled them to carry out case management services for PLWHA. However our findings indicated several challenges in this task shifting process. Those challenges included lack of specific policy and stable financial support for CHSCs, inadequate manpower, relatively low capacity for health service delivery, lack of coordination among sectors, PLWHA's fear for discrimination and privacy disclosure in local communities, which may compromise the effectiveness and sustainability of those services. Shifting the HIV/AIDS case management services from CDCs to CHSCs is a new approach to cope with the rising number of PLWHA in China, but it should be

Female listeners’ autonomic responses to dramatic shifts between loud and soft music/sound passages: a study of heavy metal songs

Directory of Open Access Journals (Sweden)

Tzu-Han eCheng

2016-02-01

Full Text Available Although music and the emotion it conveys unfold over time, little is known about how listeners respond to shifts in musical emotions. A special technique in heavy metal music utilizes dramatic shifts between loud and soft passages. Loud passages are penetrated by distorted sounds conveying aggression, whereas soft passages are often characterized by a clean, calm singing voice and light accompaniment. The present study used heavy metal songs and soft sea sounds to examine how female listeners’ respiration rates and heart rates responded to the arousal changes associated with auditory stimuli. The high-frequency power of heart rate variability (HF-HRV was used to assess cardiac parasympathetic activity. The results showed that the soft passages of heavy metal songs and soft sea sounds expressed lower arousal and induced significantly higher HF-HRVs than the loud passages of heavy metal songs. Listeners’ respiration rate was determined by the arousal level of the present music passage, whereas the heart rate was dependent on both the present and preceding passages. Compared with soft sea sounds, the loud music passage led to greater deceleration of the heart rate at the beginning of the following soft music passage. The sea sounds delayed the heart rate acceleration evoked by the following loud music passage. The data provide evidence that sound-induced parasympathetic activity affects listener’s heart rate in response to the following music passage. These findings have potential implications for future research of the temporal dynamics of musical emotions.

High dose effects in neutron irradiated face-centered cubic metals

International Nuclear Information System (INIS)

Garner, F.A.; Toloczko, M.B.

1993-06-01

During neutron irradiation, most face-centered cubic metals and alloys develop saturation or quasi-steady state microstructures. This, in turn, leads to saturation levels in mechanical properties and quasi-steady state rates of swelling and creep deformation. Swelling initially plays only a small role in determining these saturation states, but as swelling rises to higher levels, it exerts strong feedback on the microstructure and its response to environmental variables. The influence of swelling, either directly or indirectly via second order mechanisms, such as elemental segregation to void surfaces, eventually causes major changes, not only in irradiation creep and mechanical properties, but also on swelling itself. The feedback effects of swelling on irradiation creep are particularly complex and lead to problems in applying creep data derived from highly pressurized creep tubes to low stress situations, such as fuel pins in liquid metal reactors

Anomalous output characteristic shift for the n-type lateral diffused metal-oxide-semiconductor transistor with floating P-top layer

International Nuclear Information System (INIS)

Liu, Siyang; Zhang, Chunwei; Sun, Weifeng; Su, Wei; Wang, Shaorong; Ma, Shulang; Huang, Yu

2014-01-01

Anomalous output characteristic shift of the n-type lateral diffused metal-oxide-semiconductor transistor with floating P-top layer is investigated. It shows that the linear drain current has obvious decrease when the output characteristic of fresh device is measured for two consecutive times. The charge pumping experiments demonstrate that the decrease is not from hot-carrier degradation. The reduction of cross section area for the current flowing, which results from the squeezing of the depletion region surrounding the P-top layer, is responsible for the shift. Consequently, the current capability of this special device should be evaluated by the second measured output characteristic

Anomalous output characteristic shift for the n-type lateral diffused metal-oxide-semiconductor transistor with floating P-top layer

Energy Technology Data Exchange (ETDEWEB)

Liu, Siyang; Zhang, Chunwei; Sun, Weifeng, E-mail: swffrog@seu.edu.cn [National ASIC System Engineering Research Center, Southeast University, Nanjing 210096 (China); Su, Wei; Wang, Shaorong; Ma, Shulang; Huang, Yu [CSMC Technologies Corporation, Wuxi 214061 (China)

2014-04-14

Anomalous output characteristic shift of the n-type lateral diffused metal-oxide-semiconductor transistor with floating P-top layer is investigated. It shows that the linear drain current has obvious decrease when the output characteristic of fresh device is measured for two consecutive times. The charge pumping experiments demonstrate that the decrease is not from hot-carrier degradation. The reduction of cross section area for the current flowing, which results from the squeezing of the depletion region surrounding the P-top layer, is responsible for the shift. Consequently, the current capability of this special device should be evaluated by the second measured output characteristic.

Core-level binding energy shifts in Pt Ru nanoparticles: A puzzle resolved

Science.gov (United States)

Lewera, Adam; Zhou, Wei Ping; Hunger, Ralf; Jaegermann, Wolfram; Wieckowski, Andrzej; Yockel, Scott; Bagus, Paul S.

2007-10-01

Synchrotron measurements of Pt and Ru core-level binding energies, BE's, in Pt-Ru nanoparticles, as a function of Pt content, quantify earlier indications that the Pt 4f BE shift is much larger than the Ru 3d BE shift. A complementary theoretical analysis relates the BE shifts to changes in the metal-metal distances as the composition of the nanoparticle changes. We establish that the large Pt and small Ru BE shifts arise from the different response of these metals to changes in the bond distances, an unexpected result. Our results give evidence that the magnitudes of the BE shifts depend on whether the d band is open, as for Ru, or essentially filled, as for Pt.

Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

DEFF Research Database (Denmark)

García Lastra, Juan Maria; Cook, P. L.; Himpsel, F. J.

2010-01-01

Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied...... molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift...

Electronic structure of metal clusters

International Nuclear Information System (INIS)

Wertheim, G.K.

1989-01-01

Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

Electroreduction of CO2 Catalyzed by a Heterogenized Zn–Porphyrin Complex with a Redox-Innocent Metal Center

Science.gov (United States)

2017-01-01

Transition-metal-based molecular complexes are a class of catalyst materials for electrochemical CO2 reduction to CO that can be rationally designed to deliver high catalytic performance. One common mechanistic feature of these electrocatalysts developed thus far is an electrogenerated reduced metal center associated with catalytic CO2 reduction. Here we report a heterogenized zinc–porphyrin complex (zinc(II) 5,10,15,20-tetramesitylporphyrin) as an electrocatalyst that delivers a turnover frequency as high as 14.4 site–1 s–1 and a Faradaic efficiency as high as 95% for CO2 electroreduction to CO at −1.7 V vs the standard hydrogen electrode in an organic/water mixed electrolyte. While the Zn center is critical to the observed catalysis, in situ and operando X-ray absorption spectroscopic studies reveal that it is redox-innocent throughout the potential range. Cyclic voltammetry indicates that the porphyrin ligand may act as a redox mediator. Chemical reduction of the zinc–porphyrin complex further confirms that the reduction is ligand-based and the reduced species can react with CO2. This represents the first example of a transition-metal complex for CO2 electroreduction catalysis with its metal center being redox-innocent under working conditions. PMID:28852698

Electron Spin Resonance Shift and Linewidth Broadening of Nitrogen-Vacancy Centers in Diamond as a Function of Electron Irradiation Dose

OpenAIRE

Kim, Edwin; Acosta, Victor M.; Bauch, Erik; Budker, Dmitry; Hemmer, Philip R.

2009-01-01

A high-nitrogen-concentration diamond sample was subject to 200-keV electron irradiation using a transmission electron microscope. The optical and spin-resonance properties of the nitrogen-vacancy (NV) color centers were investigated as a function of the irradiation dose up to 6.4\\times1021 e-/cm2. The microwave transition frequency of the NV- center was found to shift by up to 0.6% (17.1 MHz) and the linewidth broadened with increasing electron-irradiation dose. Unexpectedly, the measured ma...

A minor conformation of a lanthanide tag on adenylate kinase characterized by paramagnetic relaxation dispersion NMR spectroscopy

International Nuclear Information System (INIS)

Hass, Mathias A. S.; Liu, Wei-Min; Agafonov, Roman V.; Otten, Renee; Phung, Lien A.; Schilder, Jesika T.; Kern, Dorothee; Ubbink, Marcellus

2015-01-01

NMR relaxation dispersion techniques provide a powerful method to study protein dynamics by characterizing lowly populated conformations that are in dynamic exchange with the major state. Paramagnetic NMR is a versatile tool for investigating the structures and dynamics of proteins. These two techniques were combined here to measure accurate and precise pseudocontact shifts of a lowly populated conformation. This method delivers valuable long-range structural restraints for higher energy conformations of macromolecules in solution. Another advantage of combining pseudocontact shifts with relaxation dispersion is the increase in the amplitude of dispersion profiles. Lowly populated states are often involved in functional processes, such as enzyme catalysis, signaling, and protein/protein interactions. The presented results also unveil a critical problem with the lanthanide tag used to generate paramagnetic relaxation dispersion effects in proteins, namely that the motions of the tag can interfere severely with the observation of protein dynamics. The two-point attached CLaNP-5 lanthanide tag was linked to adenylate kinase. From the paramagnetic relaxation dispersion only motion of the tag is observed. The data can be described accurately by a two-state model in which the protein-attached tag undergoes a 23° tilting motion on a timescale of milliseconds. The work demonstrates the large potential of paramagnetic relaxation dispersion and the challenge to improve current tags to minimize relaxation dispersion from tag movements

Frequency Dependence of Helioseismic Measurements of the Center-to-Limb Effect and Flow-induced Travel-time Shifts

Science.gov (United States)

Chen, Ruizhu; Zhao, Junwei

2018-02-01

Time–distance helioseismology measures acoustic travel times to infer the structure and flow field of the solar interior; however, both the mean travel times and the travel-time shifts suffer systematic center-to-limb variations, which complicate the interpretation and inversions of the time–distance measurements. In particular, the center-to-limb variation in travel-time shifts (CtoL effect) has a significant impact on the inference of the Sun’s meridional circulation, and needs to be removed from the helioseismic measurements, although the observational properties and the physical cause of the CtoL effect have yet to be investigated. In this study, we measure the CtoL effect in the frequency domain using Doppler-velocity data from the Solar Dynamics Observatory/Helioseismic and Magnetic Imager, and study its properties as a function of disk-centric distance, travel distance, and frequency of acoustic waves. It is found that the CtoL effect has a significant frequency dependence—it reverses sign at a frequency around 5.4 mHz and reaches maximum at around 4.0 mHz before the sign reversal. The tendency of frequency dependence varies with disk-centric distance in a way that both the sign-reversal frequency and the maximum-value frequency decrease closer to the limb. The variation tendency does not change with travel distance, but the variation magnitude is approximately proportional to travel distance. For comparison, the flow-induced travel-time shifts show little frequency dependence. These observational properties provide more clues on the nature of the CtoL effect, and also possibly lead to new ways of effect-removal for a more robust determination of the deep meridional flow.

Making the Shift: A Phenomenological Study of Teachers' Experiences in a Student-Centered, 21st Century Laptop Program

Science.gov (United States)

Rizzo, Susan Kay

2013-01-01

As one-to-one laptop environments are becoming more commonplace in the educational system, teachers are often expected to provide a student-centered environment that incorporates 21st century skills in effort to better prepare students for the future. Teaching in this type of environment is a difficult pedagogical shift for classroom educators.…

Shear response of Σ3{112} twin boundaries in face-centered-cubic metals

Science.gov (United States)

Wang, J.; Misra, A.; Hirth, J. P.

2011-02-01

Molecular statics and dynamics simulations were used to study the mechanisms of sliding and migration of Σ3{112} incoherent twin boundaries (ITBs) under applied shear acting in the boundary in the face-centered-cubic (fcc) metals, Ag, Cu, Pd, and Al, of varying stacking fault energies. These studies revealed that (i) ITBs can dissociate into two phase boundaries (PBs), bounding the hexagonal 9R phase, that contain different arrays of partial dislocations; (ii) the separation distance between the two PBs scales inversely with increasing stacking fault energy; (iii) for fcc metals with low stacking fault energy, one of the two PBs migrates through the collective glide of partials, referred to as the phase-boundary-migration (PBM) mechanism; (iv) for metals with high stacking energy, ITBs experience a coupled motion (migration and sliding) through the glide of interface disconnections, referred to as the interface-disconnection-glide (IDG) mechanism.

Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

Czech Academy of Sciences Publication Activity Database

Vícha, J.; Novotný, J.; Straka, Michal; Repisky, M.; Ruud, K.; Komorovsky, S.; Marek, R.

2015-01-01

Roč. 17, č. 38 (2015), s. 24944-24955 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GA14-03564S Institutional support: RVO:61388963 Keywords : NMR chemical shifts * transition metal complexes * relativistic effects * method calibration Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.449, year: 2015 http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp04214c

75 FR 26791 - General Motors Company, Formerly Known as General Motors Corporation, Mansfield Metal Center...

Science.gov (United States)

2010-05-12

...-Uniform Service, Cjbf, Llc, Ferrous Processing & Trading Co., Paragon Technologies and Severn Trent... leased from Aramark-Uniform Service, CJBF, LLC, Ferrous Processing & Trading Co., Paragon Technologies... Technologies and Severn Trent Services working on site at the Mansfield Metal Center, Mansfield, Ohio location...

Electroreduction of CO ₂ Catalyzed by a Heterogenized Zn–Porphyrin Complex with a Redox-Innocent Metal Center

Energy Technology Data Exchange (ETDEWEB)

Wu, Yueshen [Department; Energy; Jiang, Jianbing [Department; Energy; Weng, Zhe [Department; Energy; Wang, Maoyu [School; Broere, Daniël L. J. [Department; Zhong, Yiren [Department; Energy; Brudvig, Gary W. [Department; Energy; Feng, Zhenxing [School; Wang, Hailiang [Department; Energy

2017-07-26

Transition-metal-based molecular complexes are a class of catalyst materials for electrochemical CO2 reduction to CO that can be rationally designed to deliver high catalytic performance. One common mechanistic feature of these electrocatalysts developed thus far is an electrogenerated reduced metal center associated with catalytic CO2 reduction. Here we report a heterogenized zinc–porphyrin complex (zinc(II) 5,10,15,20-tetramesitylporphyrin) as an electrocatalyst that delivers a turnover frequency as high as 14.4 site–1 s–1 and a Faradaic efficiency as high as 95% for CO2 electroreduction to CO at -1.7 V vs the standard hydrogen electrode in an organic/water mixed electrolyte. While the Zn center is critical to the observed catalysis, in situ and operando X-ray absorption spectroscopic studies reveal that it is redox-innocent throughout the potential range. Cyclic voltammetry indicates that the porphyrin ligand may act as a redox mediator. Chemical reduction of the zinc–porphyrin complex further confirms that the reduction is ligand-based and the reduced species can react with CO2. This represents the first example of a transition-metal complex for CO2 electroreduction catalysis with its metal center being redox-innocent under working conditions.

Simultaneous use of solution NMR and X-ray data in REFMAC5 for joint refinement/detection of structural differences

Energy Technology Data Exchange (ETDEWEB)

Rinaldelli, Mauro; Ravera, Enrico; Calderone, Vito; Parigi, Giacomo [University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino (Finland) (Italy); University of Florence, Via della Lastruccia 3, 50019 Sesto Fiorentino (Finland) (Italy); Murshudov, Garib N., E-mail: garib@mrc-lmb.cam.ac.uk [MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge CB2 0QH (United Kingdom); Luchinat, Claudio, E-mail: garib@mrc-lmb.cam.ac.uk [University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino (Finland) (Italy); University of Florence, Via della Lastruccia 3, 50019 Sesto Fiorentino (Finland) (Italy)

2014-04-01

Paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and diamagnetic residual dipolar couplings can now be used in the program REFMAC5 from CCP4 as structural restraints together with X-ray crystallographic data. These NMR restraints can reveal differences between solid state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. Since NMR and X-ray data are complementary, when a single structure is consistent with both sets of data and still maintains reasonably ‘ideal’ geometries, the reliability of the derived atomic model is expected to increase. The program was tested on five different proteins: the catalytic domain of matrix metalloproteinase 1, GB3, ubiquitin, free calmodulin and calmodulin complexed with a peptide. In some cases the joint refinement produced a single model consistent with both sets of observations, while in other cases it indicated, outside the experimental uncertainty, the presence of different protein conformations in solution and in the solid state.

Simultaneous use of solution NMR and X-ray data in REFMAC5 for joint refinement/detection of structural differences

International Nuclear Information System (INIS)

Rinaldelli, Mauro; Ravera, Enrico; Calderone, Vito; Parigi, Giacomo; Murshudov, Garib N.; Luchinat, Claudio

2014-01-01

Paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and diamagnetic residual dipolar couplings can now be used in the program REFMAC5 from CCP4 as structural restraints together with X-ray crystallographic data. These NMR restraints can reveal differences between solid state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. Since NMR and X-ray data are complementary, when a single structure is consistent with both sets of data and still maintains reasonably ‘ideal’ geometries, the reliability of the derived atomic model is expected to increase. The program was tested on five different proteins: the catalytic domain of matrix metalloproteinase 1, GB3, ubiquitin, free calmodulin and calmodulin complexed with a peptide. In some cases the joint refinement produced a single model consistent with both sets of observations, while in other cases it indicated, outside the experimental uncertainty, the presence of different protein conformations in solution and in the solid state

Hydrogen Storage Engineering Center of Excellence Metal Hydride Final Report

Energy Technology Data Exchange (ETDEWEB)

Motyka, T. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2014-05-31

The Hydrogen Storage Engineering Center of Excellence (HSECoE) was established in 2009 by the U.S. Department of Energy (DOE) to advance the development of materials-based hydrogen storage systems for hydrogen-fueled light-duty vehicles. The overall objective of the HSECoE is to develop complete, integrated system concepts that utilize reversible metal hydrides, adsorbents, and chemical hydrogen storage materials through the use of advanced engineering concepts and designs that can simultaneously meet or exceed all the DOE targets. This report describes the activities and accomplishments during Phase 1 of the reversible metal hydride portion of the HSECoE, which lasted 30 months from February 2009 to August 2011. A complete list of all the HSECoE partners can be found later in this report but for the reversible metal hydride portion of the HSECoE work the major contributing organizations to this effort were the United Technology Research Center (UTRC), General Motors (GM), Pacific Northwest National Laboratory (PNNL), the National Renewable Energy Laboratory (NREL) and the Savannah River National Laboratory (SRNL). Specific individuals from these and other institutions that supported this effort and the writing of this report are included in the list of contributors and in the acknowledgement sections of this report. The efforts of the HSECoE are organized into three phases each approximately 2 years in duration. In Phase I, comprehensive system engineering analyses and assessments were made of the three classes of storage media that included development of system level transport and thermal models of alternative conceptual storage configurations to permit detailed comparisons against the DOE performance targets for light-duty vehicles. Phase 1 tasks also included identification and technical justifications for candidate storage media and configurations that should be capable of reaching or exceeding the DOE targets. Phase 2 involved bench-level testing and

KINEMATICS OF EXTREMELY METAL-POOR GALAXIES: EVIDENCE FOR STELLAR FEEDBACK

Energy Technology Data Exchange (ETDEWEB)

Olmo-García, A.; Sánchez Almeida, J.; Muñoz-Tuñón, C.; Filho, M. E. [Instituto Astrofísica de Canarias, E-38200 La Laguna, Tenerife (Spain); Elmegreen, B. G. [IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598 (United States); Elmegreen, D. M. [Department of Physics and Astronomy, Vassar College, Poughkeepsie, NY 12604 (United States); Pérez-Montero, E. [Instituto de Astrofísica de Andalucía, CSIC, Granada (Spain); Méndez-Abreu, J., E-mail: jos@iac.es [School of Physics and Astronomy, University of St Andrews, St Andrews (United Kingdom)

2017-01-10

The extremely metal-poor (XMP) galaxies analyzed in a previous paper have large star-forming regions with a metallicity lower than the rest of the galaxy. Such a chemical inhomogeneity reveals the external origin of the metal-poor gas fueling star formation, possibly indicating accretion from the cosmic web. This paper studies the kinematic properties of the ionized gas in these galaxies. Most XMPs have a rotation velocity around a few tens of km s{sup −1}. The star-forming regions appear to move coherently. The velocity is constant within each region, and the velocity dispersion sometimes increases within the star-forming clump toward the galaxy midpoint, suggesting inspiral motion toward the galaxy center. Other regions present a local maximum in velocity dispersion at their center, suggesting a moderate global expansion. The H α line wings show a number of faint emission features with amplitudes around a few per cent of the main H α component, and wavelength shifts between 100 and 400 km s{sup −1}. The components are often paired, so that red and blue emission features with similar amplitudes and shifts appear simultaneously. Assuming the faint emission to be produced by expanding shell-like structures, the inferred mass loading factor (mass loss rate divided by star formation rate) exceeds 10. Since the expansion velocity far exceeds the rotational and turbulent velocities, the gas may eventually escape from the galaxy disk. The observed motions involve energies consistent with the kinetic energy released by individual core-collapse supernovae. Alternative explanations for the faint emission have been considered and discarded.

Evaluating the traditional day and night shift in an acute care surgery fellowship: Is the swing shift a better choice?

Science.gov (United States)

Chestovich, Paul J; McNicoll, Christopher F; Ingalls, Nichole K; Kuhls, Deborah A; Fraser, Douglas R; Morrissey, Shawna L; Fildes, John J

2018-01-01

Fellowship trainees in acute care surgery require experience in the management of complex and operative trauma cases. Trauma center staffing usually follows standard 12-hour or 24-hour shifts, with resident and fellow trainees following a similar schedule. Although trauma admissions can be generally unpredictable, we analyzed temporal trends of trauma patient arrival times to determine the best time frame to maximize trainee experience during each day. We reviewed 10 years (2007-2016) of trauma registry data for blunt and penetrating trauma activations. Hourly volumetric trends were observed, and three specific events were chosen for detailed analysis: (1) trauma activation with Injury Severity Score (ISS) greater than 15, (2) laparotomy for trauma, and (3) thoracotomy for trauma. A retrospective shift log was created, which included day (7:00 AM to 7:00 PM), night (7:00 PM to 7:00 AM), and swing (noon to midnight) shifts. A swing shift was chosen because it captures the peak volume for all three events. Means and 95% confidence intervals were calculated, and comparisons were made between shifts using the Wilcoxon matched-pairs signed rank test with Bonferroni correction, and p less than 0.05 considered significant. During the 10-year study period, 28,287 patients were treated at our trauma center. This included the evaluation and management of 7,874 patients with ISS greater than 15, performance of 1,766 laparotomies, and 392 thoracotomies for trauma. Swing shift was superior to both day and night shifts for ISS greater than 15 (p night shifts were superior to day shift for laparotomies (p day shift (p night shift (p = 0.031). Shifts with the highest yield of ISS greater than 15, laparotomies, and thoracotomies include night and swing shifts on Fridays and Saturdays. Projected experience of acute care surgery fellows in managing complex trauma patients increases with the integration of swing shifts into the schedule. Daily trauma volume follows a temporal pattern

Possible source and pattern distribution of heavy metals content in urban soil at Kuala Terengganu town center

International Nuclear Information System (INIS)

Foo, Toon Fong; Poh, Seng Chee; Asrul Azani Mahmood; Norhayati Mohd Tahir

2008-01-01

Total concentration of five trace metals (Cu, Mn, Cd, Pb and Zn) and two major elements (Al and Fe) as well as soil parameters (soil organic matter, pH and cation exchange capacity) were measured in soils of Kuala Terengganu town center. 40 surface soils (0-20 cm) were collected during the month of August, 2005. The soil samples (< 600 μm) were subjected to acid digestion and the concentration of total metal was measured using Atomic Absorption Spectrometer. Results show that the range of metals observed were 4.16-40.90 mg/ kg, 83.70 - 380.80 mg/ kg, 2940.00 - 28600.00 mg/ kg below detection limit (BDL) - 4.88 mg/ kg, 20.00 - 219.00 mg/ kg, 7.47 - 171.00 mg/ kg and 8840.00 - 62500.00 mg/ kg for Cu, Mn, Fe, Cd, Pb, Zn and Al, respectively. Factor and Pearsons correlation analyses suggest that the Fe, Mn and Al originates from the parent materials, whereas the possible sources of Cu, Cd, Pb and Zn are due to anthropogenic input such as vehicular traffic and metal corrosion since there are no major industrial activities in Kuala Terengganu. In addition, calculation of enrichment factors (Efs) for trace metals showed that Pb, Cd and Zn were significantly enriched, providing additional support to the contention that Pb, Cd and Zn level in Kuala Terengganu town center soils are due to human related activities. (author)

Super-solar Metallicity Stars in the Galactic Center Nuclear Star Cluster: Unusual Sc, V, and Y Abundances

Science.gov (United States)

Do, Tuan; Kerzendorf, Wolfgang; Konopacky, Quinn; Marcinik, Joseph M.; Ghez, Andrea; Lu, Jessica R.; Morris, Mark R.

2018-03-01

We present adaptive-optics assisted near-infrared high-spectral-resolution observations of late-type giants in the nuclear star cluster of the Milky Way. The metallicity and elemental abundance measurements of these stars offer us an opportunity to understand the formation and evolution of the nuclear star cluster. In addition, their proximity to the supermassive black hole (∼0.5 pc) offers a unique probe of the star formation and chemical enrichment in this extreme environment. We observed two stars identified by medium spectral-resolution observations as potentially having very high metallicities. We use spectral-template fitting with the PHOENIX grid and Bayesian inference to simultaneously constrain the overall metallicity, [M/H], alpha-element abundance [α/Fe], effective temperature, and surface gravity of these stars. We find that one of the stars has very high metallicity ([M/H] > 0.6) and the other is slightly above solar metallicity. Both Galactic center stars have lines from scandium (Sc), vanadium (V), and yttrium (Y) that are much stronger than allowed by the PHOENIX grid. We find, using the spectral synthesis code Spectroscopy Made Easy, that [Sc/Fe] may be an order of magnitude above solar. For comparison, we also observed an empirical calibrator in NGC 6791, the highest metallicity cluster known ([M/H] ∼ 0.4). Most lines are well matched between the calibrator and the Galactic center stars, except for Sc, V, and Y, which confirms that their abundances must be anomalously high in these stars. These unusual abundances, which may be a unique signature of nuclear star clusters, offer an opportunity to test models of chemical enrichment in this region.

Plasmon Geometric Phase and Plasmon Hall Shift

Science.gov (United States)

Shi, Li-kun; Song, Justin C. W.

2018-04-01

The collective plasmonic modes of a metal comprise a simple pattern of oscillating charge density that yields enhanced light-matter interaction. Here we unveil that beneath this familiar facade plasmons possess a hidden internal structure that fundamentally alters its dynamics. In particular, we find that metals with nonzero Hall conductivity host plasmons with an intricate current density configuration that sharply departs from that of ordinary zero Hall conductivity metals. This nontrivial internal structure dramatically enriches the dynamics of plasmon propagation, enabling plasmon wave packets to acquire geometric phases as they scatter. At boundaries, these phases accumulate allowing plasmon waves that reflect off to experience a nonreciprocal parallel shift. This plasmon Hall shift, tunable by Hall conductivity as well as plasmon wavelength, displaces the incident and reflected plasmon trajectories and can be readily probed by near-field photonics techniques. Anomalous plasmon geometric phases dramatically enrich the nanophotonics toolbox, and yield radical new means for directing plasmonic beams.

Migration energy barriers of symmetric tilt grain boundaries in body-centered cubic metal Fe

International Nuclear Information System (INIS)

Wu, Minghui; Gu, Jianfeng; Jin, Zhaohui

2015-01-01

Graphical abstract: DFT calculated migration energy barrier (left) for symmetric grain boundary in metals is an essential physical property to measure the trend of grain boundary migration, in particular, in terms of the classical homogeneous nucleation model of GB dislocation/disconnection loops (right). - Migration energy barriers of two symmetric tilt grain boundaries in body-centered cubic metal Fe are obtained via first-principles calculations in combination with the nudged elastic band methods. Although the two grain boundaries show similar grain boundary energies, the migration energy barriers are different. Based on a homogeneous nucleation theory of grain-boundary dislocation loops, the calculated energy barrier provides a measure of intrinsic grain-boundary mobility and helps to evaluate effects due to vacancy and interstitial atoms such as carbon

Health consequences of shift-work: the case of iranian hospital security personnel.

Science.gov (United States)

Abedini, Roghayeh; Soltanzadeh, Ahmad; Faghih, Mohammad Amin; Mohammadi, Heidar; Kamalinia, Mojtaba; Mohraz, Majid Habibi; Arassi, Maziyar; Veyseh, Peyman Piran; Aghaei, Hamed; Hosseini, Seyed Younes

2015-01-01

Shift-work, which is an ergonomics issue in workplaces, can negatively affect workers. The security personnel of medical centers in Iran have multiple responsibilities and consequently are exposed to such unwanted situations as observing patients, disputing with patient's attendants, unwanted shift schedules, and being away from family for long periods. This study assessed health problems of Iranian hospital security personnel (shift-worker personnel) using the Survey of Shift-workers (SOS) questionnaire (Persian version). This cross-sectional study was conducted in seven medical centers (4 hospitals and 3 clinics). A total of 416 workers were surveyed: shift-workers (exposed group) (n=209) and non-shift-workers (unexposed group) (n=207). The prevalence of adverse health effects was higher in shift-workers than day-workers. The level of education and mean Body Mass Index (BMI) in shift-workers were significantly higher compared with day-workers. The prevalence of gastrointestinal disorders, cardiovascular and psychological problems were also significantly higher in shift-workers compared with day-workers. Overall, the prevalence of health problems among the security personnel of medical centers was high. Hence, it is recommended that personnel be put under periodic monitoring and receive medical counseling and treatment if there is any disorder.

Formation and properties of metallic nanoparticles in lithium and sodium fluorides with radiation-induced color centers

Science.gov (United States)

Bryukvina, L. I.; Martynovich, E. F.

2012-12-01

The specific features of light- and temperature-induced formation of metallic nanoparticles in γ-irradiated LiF and NaF crystals have been investigated. Atomic force microscope images of nanoparticles of different sizes and in different locations have been presented. The relation between the crystal processing regimes and properties of the nanoparticles formed has been revealed. The optical properties of the processed crystals have been analyzed. The thermo- and light-stimulated processes underlying the formation of metallic nanoparticles in aggregation of the color centers and their decay due to the recovery of the crystal lattice have been studied.

Cys-Ph-TAHA: a lanthanide binding tag for RDC and PCS enhanced protein NMR

International Nuclear Information System (INIS)

Peters, Fabian; Maestre-Martinez, Mitcheell; Leonov, Andrei; Kovačič, Lidija; Becker, Stefan; Boelens, Rolf; Griesinger, Christian

2011-01-01

Here we present Cys-Ph-TAHA, a new nonadentate lanthanide tag for the paramagnetic labelling of proteins. The tag can be easily synthesized and is stereochemically homogenous over a wide range of temperatures, yielding NMR spectra with a single set of peaks. Bound to ubiquitin, it induced large residual dipolar couplings and pseudocontact shifts that could be measured easily and agreed very well with the protein structure. We show that Cys-Ph-TAHA can be used to label large proteins that are biochemically challenging such as the Lac repressor in a 90 kDa ternary complex with DNA and inducer.

Evaluation of Package Stress during Temperature Cycling using Metal Deformation Measurement and FEM Simulation

International Nuclear Information System (INIS)

Hoeglauer, J.; Bohm, C.; Otremba, R.; Maerz, J.; Nelle, P.; Stecher, M.; Alpern, P.

2006-01-01

Plastic encapsulated devices that are exposed to Temperature Cycling (TC) tests undergo an excessive mechanical stress due to different Coefficients of Thermal Expansion (CTE) of the various materials used in the system. Especially in the corners of the die, passivation cracks and shifted metal lines can be observed, which demonstrates an increasing mechanical stress from chip center to the corners of the die. This effect has been known for a long time. This paper presents a simple measurement technique to quantify the mechanical shear stress at the chip-Mold Compound (MC) interface by measuring the deformation of a periodical metal structure. Based on this deformation measurement, we evaluated the stress distribution within the package, and the influence of different parameters such as number of cycles and chip size. Furthermore, these experimental results were compared with FEM simulation, and showed good agreement but could not account in all cases for the total amount of observed shift

A new family of Ln₇ clusters with an ideal D(3h) metal-centered trigonal prismatic geometry, and SMM and photoluminescence behaviors.

Science.gov (United States)

Mazarakioti, Eleni C; Poole, Katye M; Cunha-Silva, Luis; Christou, George; Stamatatos, Theocharis C

2014-08-14

The first use of the flexible Schiff base ligand N-salicylidene-2-aminocyclohexanol in metal cluster chemistry has afforded a new family of Ln7 clusters with ideal D(3h) point group symmetry and metal-centered trigonal prismatic topology; solid-state and solution studies revealed SMM and photoluminescence behaviors.

A Paradigm Shift in Law Enforcement Training in the Bahamas: Teacher-Centered to Learner-Centered

Directory of Open Access Journals (Sweden)

Hunter-Johnson, Yvonne

2012-10-01

Full Text Available This study focused on determining whether the learning preference of law enforcement officers in the Bahamas was either pedagogical (teacher-centered or andragogical (student-centered. Law enforcement personnel in a Bahamian police department were administered the Student Orientation Questionnaire (SOQ developed by Christian (1982. One hundred and sixty-eight individuals completed the SOQ. Chi square statistics were calculated on the variables of educational level and gender. The preferred learning orientation was primarily andragogical; those with higher education levels tended to have a higher andragogical orientation. There were no differences by gender. As a result of the findings, a three-step approach is proposed to transition the training environment from one that is teacher-centered to one that is learner-centered

Low level control of metal belt CVT considering shift dynamics and ratio valve on-off characteristics

International Nuclear Information System (INIS)

Kim, Tal Chol; Kim, Hyun Soo

2000-01-01

In this paper, low level control algorithms of a metal belt CVT are suggested. A feedforward PID control algorithm is adopted for line pressure based on a steady state relationship between the input duty and the line pressure. Experimental results show that feedforward PID control of the line pressure guarantees a fast response while reducing the pressure undershoot which may result in belt slip. For ratio control, a fuzzy logic is suggested by considering the CVT shift dynamics and on-off characteristics of the ratio control valve. It is found from experimental results that a desired speed ratio can be achieved at steady state in spite of the fluctuating primary pressure. It is expected that the low level control algorithms for the line pressure and speed ratio suggested in this study can be implemented in a prototype CVT

Stable and rigid DTPA-like paramagnetic tags suitable for in vitro and in situ protein NMR analysis.

Science.gov (United States)

Chen, Jia-Liang; Zhao, Yu; Gong, Yan-Jun; Pan, Bin-Bin; Wang, Xiao; Su, Xun-Cheng

2018-02-01

Organic synthesis of a ligand with high binding affinities for paramagnetic lanthanide ions is an effective way of generating paramagnetic effects on proteins. These paramagnetic effects manifested in high-resolution NMR spectroscopy are valuable dynamic and structural restraints of proteins and protein-ligand complexes. A paramagnetic tag generally contains a metal chelating moiety and a reactive group for protein modification. Herein we report two new DTPA-like tags, 4PS-PyDTTA and 4PS-6M-PyDTTA that can be site-specifically attached to a protein with a stable thioether bond. Both protein-tag adducts form stable lanthanide complexes, of which the binding affinities and paramagnetic tensors are tunable with respect to the 6-methyl group in pyridine. Paramagnetic relaxation enhancement (PRE) effects of Gd(III) complex on protein-tag adducts were evaluated in comparison with pseudocontact shift (PCS), and the results indicated that both 4PS-PyDTTA and 4PS-6M-PyDTTA tags are rigid and present high-quality PREs that are crucially important in elucidation of the dynamics and interactions of proteins and protein-ligand complexes. We also show that these two tags are suitable for in-situ protein NMR analysis.

Effectiveness of percutaneous metal stent placement in cholangiocarcinoma patients with midterm follow-up: Single center experience

International Nuclear Information System (INIS)

Kose, Fatih; Oguzkurt, Levent; Besen, Ayberk; Sumbul, Taner; Sezer, Ahmet; Karadeniz, Cemile; Disel, Umut; Mertsoylu, Huseyin; Ozyilkan, Ozgur

2012-01-01

Purpose: Patients with advanced cholangiocarcinoma present with high rate of local complications. The primary aim of this study is to report clinical course of advanced cholangiocarcinoma patients those who were presented with biliary obstruction and treated with percutaneous biliary stenting. Material and methods: Patients with unresectable locally advanced or metastatic cholangiocarcinoma followed by our center for a period of 4 years were analyzed. For statistical analysis demographic and clinical characteristics of patients, primary biliary drainage method, metal stent occlusion rate, time to stent occlusion, and overall survival rates were recorded. Results: A total of 34 eligible patients were analyzed. 27 patients had metal stent placement. These 27 patients formed the basis of this study. Median overall survival (OS) was 6.0 months. After metal stent deployment bilurubin levels were normalized within a mean of 10 days. During the follow-up period, 13 patients were experienced metal stent occlusion. Median TtSO was 10 weeks. Cytotoxic chemotherapy was administered to 14 (52%) patients. Patients without stent dysfunction had significantly higher rate of chemotherapy exposure rate (p = 0.021). Statistical analysis, however, failed to exhibit significant effect of stent dysfunction on OS. Conclusion: In advanced cholangiocarcinoma, relief of bile duct obstruction is an important part of the initial patient management. This study therefore described the clinical value of percutaneous metal stent in cholangiocarcinoma patients and raises the question about patency of metal stent in cholangiocarcinoma whether we can expect success similar to the success achieved in pancreas carcinoma.

Effectiveness of percutaneous metal stent placement in cholangiocarcinoma patients with midterm follow-up: Single center experience

Energy Technology Data Exchange (ETDEWEB)

Kose, Fatih, E-mail: fatihkose@gmail.com [Baskent University Faculty of Medicine, Department of Medical Oncology, Adana (Turkey); Oguzkurt, Levent [Department of Interventional Radiology, Adana (Turkey); Besen, Ayberk; Sumbul, Taner; Sezer, Ahmet; Karadeniz, Cemile; Disel, Umut; Mertsoylu, Huseyin; Ozyilkan, Ozgur [Baskent University Faculty of Medicine, Department of Medical Oncology, Adana (Turkey)

2012-08-15

Purpose: Patients with advanced cholangiocarcinoma present with high rate of local complications. The primary aim of this study is to report clinical course of advanced cholangiocarcinoma patients those who were presented with biliary obstruction and treated with percutaneous biliary stenting. Material and methods: Patients with unresectable locally advanced or metastatic cholangiocarcinoma followed by our center for a period of 4 years were analyzed. For statistical analysis demographic and clinical characteristics of patients, primary biliary drainage method, metal stent occlusion rate, time to stent occlusion, and overall survival rates were recorded. Results: A total of 34 eligible patients were analyzed. 27 patients had metal stent placement. These 27 patients formed the basis of this study. Median overall survival (OS) was 6.0 months. After metal stent deployment bilurubin levels were normalized within a mean of 10 days. During the follow-up period, 13 patients were experienced metal stent occlusion. Median TtSO was 10 weeks. Cytotoxic chemotherapy was administered to 14 (52%) patients. Patients without stent dysfunction had significantly higher rate of chemotherapy exposure rate (p = 0.021). Statistical analysis, however, failed to exhibit significant effect of stent dysfunction on OS. Conclusion: In advanced cholangiocarcinoma, relief of bile duct obstruction is an important part of the initial patient management. This study therefore described the clinical value of percutaneous metal stent in cholangiocarcinoma patients and raises the question about patency of metal stent in cholangiocarcinoma whether we can expect success similar to the success achieved in pancreas carcinoma.

Information content of long-range NMR data for the characterization of conformational heterogeneity

Energy Technology Data Exchange (ETDEWEB)

Andrałojć, Witold [University of Florence, Center for Magnetic Resonance (CERM) (Italy); Berlin, Konstantin; Fushman, David, E-mail: fushman@umd.edu [University of Maryland, Department of Chemistry and Biochemistry, Center for Biomolecular Structure and Organization (United States); Luchinat, Claudio, E-mail: luchinat@cerm.unifi.it; Parigi, Giacomo; Ravera, Enrico [University of Florence, Center for Magnetic Resonance (CERM) (Italy); Sgheri, Luca [CNR, Istituto per le Applicazioni del Calcolo, Sezione di Firenze (Italy)

2015-07-15

Long-range NMR data, namely residual dipolar couplings (RDCs) from external alignment and paramagnetic data, are becoming increasingly popular for the characterization of conformational heterogeneity of multidomain biomacromolecules and protein complexes. The question addressed here is how much information is contained in these averaged data. We have analyzed and compared the information content of conformationally averaged RDCs caused by steric alignment and of both RDCs and pseudocontact shifts caused by paramagnetic alignment, and found that, despite the substantial differences, they contain a similar amount of information. Furthermore, using several synthetic tests we find that both sets of data are equally good towards recovering the major state(s) in conformational distributions.

Highly Fluorescent Group 13 Metal Complexes with Cyclic, Aromatic Hydroxamic Acid Ligands

Energy Technology Data Exchange (ETDEWEB)

Seitz, Michael; Moore, Evan G.; Raymond, Kenneth N.

2008-02-11

The neutral complexes of two ligands based on the 1-oxo-2-hydroxy-isoquinoline (1,2-HOIQO) motif with group 13 metals (Al, Ga, In) show bright blue-violet luminescence in organic solvents. The corresponding transition can be attributed to ligand-centered singlet emission, characterized by a small Stokes shifts of only a few nm combined with lifetimes in the range between 1-3 ns. The fluorescence efficiency is high, with quantum yields of up to 37% in benzene solution. The crystal structure of one of the indium(III) complexes (trigonal space group R-3, a = b = 13.0384(15) {angstrom}, c = 32.870(8) {angstrom}, ? = {beta} = 90{sup o}, {gamma} = 120{sup o}, V = 4839.3(14) {angstrom}{sup 3}, Z = 6) shows a six-coordinate geometry around the indium center which is close to trigonal-prismatic, with a twist angle between the two trigonal faces of 20.7{sup o}. Time-dependent density functional theory (TD-DFT) calculations (Al and Ga: B3LYP/6-31G(d)); In: B3LYP/LANL2DZ of the fac and mer isomers with one of the two ligands indicate that there is no clear preference for either one of the isomeric forms of the metal complexes. In addition, the metal centers do not have a significant influence on the electronic structure, and as a consequence, on the predominant intraligand optical transitions.

Level shifts induced by a short-range potential

International Nuclear Information System (INIS)

Karnakov, B.M.; Mur, V.D.

1984-01-01

Formulas are derived which express the shifts of levels with energies Esub(n)sup((0)) << rsub(c)sup(-2) in a field Vsub(f)(r) induced by a short-range potential U(r) of radius rsub(c) in terms of the low energy scattering parameters (scattering length and effective radius) with a moment l in the potential. If the interaction between the particle and center is nonresonant, the method developed is identical to perturbation theory on the scattering length. The theory is extended to systems with random degeneracy (Vsub(f) is the Coulomb potential). Formulas describing quasi-intersection of terms are obtained for the case of resonance interaction with the center in a partial wave with l not equal to 0 when energetically close levels are present in both U and Vsub(f). Some features of the level shift are mentioned for the case when the level possesses an anomalously small coupling energy and its coresponding wave function becomes delocalized with decrease of the coupling energy to zero. The problem is discussed of the level shift when the potential Vsub(f) is a potential well surrounded by a weaklyt penetrable barrier. Some applications of the theory to a particle in the field of two short-range potentials or in the field of a short-range and Coulomb centers are considered. Formulas are also obtained for the shifts and widths of the Landau levels and of the shallow level with an arbitrary moment which perturbs the Landau levels

Final report for the DOE Metal Hydride Center of Excellence.

Energy Technology Data Exchange (ETDEWEB)

Keller, Jay O.; Klebanoff, Leonard E.

2012-01-01

This report summarizes the R&D activities within the U.S. Department of Energy Metal Hydride Center of Excellence (MHCoE) from March 2005 to June 2010. The purpose of the MHCoE has been to conduct highly collaborative and multi-disciplinary applied R&D to develop new reversible hydrogen storage materials that meet or exceed DOE 2010 and 2015 system goals for hydrogen storage materials. The MHCoE combines three broad areas: mechanisms and modeling (which provide a theoretically driven basis for pursuing new materials), materials development (in which new materials are synthesized and characterized) and system design and engineering (which allow these new materials to be realized as practical automotive hydrogen storage systems). This Final Report summarizes the organization and execution of the 5-year research program to develop practical hydrogen storage materials for light duty vehicles. Major results from the MHCoE are summarized, along with suggestions for future research areas.

Process of Fragment-Based Lead Discovery—A Perspective from NMR

Directory of Open Access Journals (Sweden)

Rongsheng Ma

2016-07-01

Full Text Available Fragment-based lead discovery (FBLD has proven fruitful during the past two decades for a variety of targets, even challenging protein–protein interaction (PPI systems. Nuclear magnetic resonance (NMR spectroscopy plays a vital role, from initial fragment-based screening to lead generation, because of its power to probe the intrinsically weak interactions between targets and low-molecular-weight fragments. Here, we review the NMR FBLD process from initial library construction to lead generation. We describe technical aspects regarding fragment library design, ligand- and protein-observed screening, and protein–ligand structure model generation. For weak binders, the initial hit-to-lead evolution can be guided by structural information retrieved from NMR spectroscopy, including chemical shift perturbation, transferred pseudocontact shifts, and paramagnetic relaxation enhancement. This perspective examines structure-guided optimization from weak fragment screening hits to potent leads for challenging PPI targets.

Ab initio modeling of interactions between screw dislocations and interstitial solutes in body-centered cubic transition metals

International Nuclear Information System (INIS)

Luthi, Berengere

2017-01-01

In order to improve our understanding of alloy plasticity, it is important to describe at the atomic scale the dislocation-solute interactions and their effect on the dislocation mobility. This work focuses on the body-centered cubic (BCC) transition metals in presence of interstitial solute atoms, in particular the Fe-C system. Using Density Functional Theory (DFT) calculations, the core structure of the screw dislocation of Burgers vector b=1/2<111> was investigated in iron in presence of boron, carbon, nitrogen and oxygen solute atoms, and in BCC metals from group 5 (V, Nb, Ta) and 6 (Mo, W) in presence of carbon solutes. A core reconstruction is evidenced in iron and group 6 metals, along with a strong attractive dislocation-solute interaction energy: the dislocation goes from easy to hard configuration where the solute atoms are at the center of trigonal prisms along the dislocation line. A different behavior is observed in group 5 metals, for which the most stable configuration for the carbon atom is an octahedral site in the vicinity of the dislocation, without any core reconstruction. This group tendency is linked to the structure of mono-carbides. Consequences of the strongly attractive dislocation-solute interactions in Fe(C) were then investigated. First the equilibrium segregation close to the dislocation core was studied using a mean-field model and Monte Carlo simulations. Over a wide temperature range, from 200 to 700 K, a strong segregation is predicted with every other prismatic site occupied by a carbon atom. Then, the mobility of the dislocation in presence of carbon atoms was investigated by modeling the double-kink mechanism with DFT, in relation with experimental data obtained with transmission electron microscopy. The activation energy obtained for this atomic scale mechanism is in good agreement with experimental values for the dynamic strain aging. (author) [fr

Rapid, sensitive, and selective fluorescent DNA detection using iron-based metal-organic framework nanorods: Synergies of the metal center and organic linker.

Science.gov (United States)

Tian, Jingqi; Liu, Qian; Shi, Jinle; Hu, Jianming; Asiri, Abdullah M; Sun, Xuping; He, Yuquan

2015-09-15

Considerable recent attention has been paid to homogeneous fluorescent DNA detection with the use of nanostructures as a universal "quencher", but it still remains a great challenge to develop such nanosensor with the benefits of low cost, high speed, sensitivity, and selectivity. In this work, we report the use of iron-based metal-organic framework nanorods as a high-efficient sensing platform for fluorescent DNA detection. It only takes about 4 min to complete the whole "mix-and-detect" process with a low detection limit of 10 pM and a strong discrimination of single point mutation. Control experiments reveal the remarkable sensing behavior is a consequence of the synergies of the metal center and organic linker. This work elucidates how composition control of nanostructures can significantly impact their sensing properties, enabling new opportunities for the rational design of functional materials for analytical applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Performance and sleepiness in nurses working 12-h day shifts or night shifts in a community hospital.

Science.gov (United States)

Wilson, Marian; Permito, Regan; English, Ashley; Albritton, Sandra; Coogle, Carlana; Van Dongen, Hans P A

2017-10-05

Hospitals are around-the-clock operations and nurses are required to care for patients night and day. The nursing shortage and desire for a more balanced work-to-home life has popularized 12-h shifts for nurses. The present study investigated sleep/wake cycles and fatigue levels in 22 nurses working 12-h shifts, comparing day versus night shifts. Nurses (11day shift and 11 night shift) were recruited from a suburban acute-care medical center. Participants wore a wrist activity monitor and kept a diary to track their sleep/wake cycles for 2 weeks. They also completed a fatigue test battery, which included the Psychomotor Vigilance Test (PVT) and the Karolinska Sleepiness Scale (KSS), at the beginning, middle and end of 4 duty shifts. Daily sleep duration was 7.1h on average. No overall difference in mean daily sleep duration was found between nurses working day shifts versus night shifts. Objective performance on the PVT remained relatively good and stable at the start, middle, and end of duty shifts in day shift workers, but gradually degraded across duty time in night shift workers. Compared to day shift workers, night shift workers also exhibited more performance variability among measurement days and between participants at each testing time point. The same pattern was observed for subjective sleepiness on the KSS. However, congruence between objective and subjective measures of fatigue was poor. Our findings suggest a need for organizations to evaluate practices and policies to mitigate the inevitable fatigue that occurs during long night shifts, in order to improve patient and healthcare worker safety. Examination of alternative shift lengths or sanctioned workplace napping may be strategies to consider. Copyright © 2017 Elsevier Ltd. All rights reserved.

Cyclohexanecarbonitriles: Assigning Configurations at Quaternary Centers From 13C NMR CN Chemical Shifts.1

Science.gov (United States)

Wei, Guoqing

2009-01-01

13C NMR chemical shifts of the nitrile carbon in cyclohexanecarbonitriles directly correlate with the configuration of the quaternary, nitrile-bearing stereocenter. Comparing 13C NMR chemical shifts for over 200 cyclohexanecarbonitriles reveals that equatorially oriented nitriles resonate 3.3 ppm downfield, on average, from their axial counterparts. Pairs of axial/equatorial diastereomers varying only at the nitrile-bearing carbon consistently exhibit downfield shifts of δ 0.4–7.2 for the equatorial nitrile carbon, even in angularly substituted decalins and hydrindanes. PMID:19348434

Allocation plasticity and plant-metal partitioning: Meta-analytical perspectives in phytoremediation

Energy Technology Data Exchange (ETDEWEB)

Audet, Patrick [Ottawa-Carleton Institute of Biology, Department of Biology, University of Ottawa, 30 Marie-Curie Street, Ottawa, ON K1N 6N5 (Canada)], E-mail: paude086@uottawa.ca; Charest, Christiane [Ottawa-Carleton Institute of Biology, Department of Biology, University of Ottawa, 30 Marie-Curie Street, Ottawa, ON K1N 6N5 (Canada)], E-mail: ccharest@uottawa.ca

2008-11-15

In this meta-analysis of plant growth and metal uptake parameters, we selected 19 studies of heavy metal (HM) phytoremediation to evaluate trends of allocation plasticity and plant-metal partitioning in roots relative to shoots. We calculated indexes of biomass allocation and metal distribution for numerous metals and plant species among four families of interest for phytoremediation purposes (e.g. Brassicaceae, Fabaceae, Poaceae, and Solanaceae). We determined that plants shift their biomass and distribute metals more to roots than shoots possibly to circumvent the challenges of increasing soil-HM conditions. Although this shift is viewed as a stress-avoidance strategy complementing intrinsic stress-tolerance, our findings indicate that plants express different levels of allocation plasticity and metal partitioning depending on their overall growth strategy and status as 'fast-grower' or 'slow-grower' species. Accordingly, we propose a conceptual model of allocation plasticity and plant-metal partitioning comparing 'fast-grower' and 'slow-grower' strategies and outlining applications for remediation practices. - This meta-analysis has revealed a shift in plant biomass and metal distribution from shoots to roots possibly to protect vital functions when subjected to metal stress.

Allocation plasticity and plant-metal partitioning: Meta-analytical perspectives in phytoremediation

International Nuclear Information System (INIS)

Audet, Patrick; Charest, Christiane

2008-01-01

In this meta-analysis of plant growth and metal uptake parameters, we selected 19 studies of heavy metal (HM) phytoremediation to evaluate trends of allocation plasticity and plant-metal partitioning in roots relative to shoots. We calculated indexes of biomass allocation and metal distribution for numerous metals and plant species among four families of interest for phytoremediation purposes (e.g. Brassicaceae, Fabaceae, Poaceae, and Solanaceae). We determined that plants shift their biomass and distribute metals more to roots than shoots possibly to circumvent the challenges of increasing soil-HM conditions. Although this shift is viewed as a stress-avoidance strategy complementing intrinsic stress-tolerance, our findings indicate that plants express different levels of allocation plasticity and metal partitioning depending on their overall growth strategy and status as 'fast-grower' or 'slow-grower' species. Accordingly, we propose a conceptual model of allocation plasticity and plant-metal partitioning comparing 'fast-grower' and 'slow-grower' strategies and outlining applications for remediation practices. - This meta-analysis has revealed a shift in plant biomass and metal distribution from shoots to roots possibly to protect vital functions when subjected to metal stress

Substrate effects on terahertz metamaterial resonances for various metal thicknesses

International Nuclear Information System (INIS)

Park, S. J.; Ahn, Y. H.

2014-01-01

We demonstrate dielectric substrate effects on the resonance shift of terahertz metamaterials with various metal thicknesses by using finite-difference time-domain simulations. We found a small red shift in the metamaterial resonance with increasing metal thickness for the free-standing case. Conversely, when the metamaterial pattern was supported by a substrate with a high dielectric constant, the resonant frequency exhibited a large blue shift because the relative contribution of the substrate's refractive index to the resonant frequency decreased drastically as we increased the metal thickness. We determined the substrate's refractive index, 1.26, at which the metamaterial resonance was independent of the metal thickness. We extracted the effective refractive index as a function of the substrate's refractive index explicitly, which was noticeably different for different film thicknesses.

Caltech Center for Structural and Amorphous Metals

Science.gov (United States)

2005-05-10

Flores, D. Suh, R. Howell, P. Asoka -Kumar, P.A. Sterne, and R. H. Dauskardt, "Flow and Fracture of Bulk Metallic Glass Alloys and Their Composites...Behavior of Zr-Ti-Cu-Ni-Be Bulk Metallic Glass Alloys," Materials Transactions, JIM, 42 [4], 638-641, 2001. K. M. Flores, D. Suh, P. Asoka -Kumar, P.A...Materials Research, 17[5], 1153-1161, 2002. D. Suh, P. Asoka -Kumar and R. H. Dauskardt, "The Effects of Hydrogen on Viscoelastic Relaxation in Zr-Ti-Ni-Cu

Cyclotron motion in a microwave cavity: an analog of the Lamb shift

International Nuclear Information System (INIS)

Brown, L.S.

1985-09-01

The interaction of a bound electron with the radiation field produced by the image charges that represent a surrounding metallic cavity produces a shift in its orbital frequency and in its radiative decay time. This is an analog to the Lamb shift in atomic systems, but it is purely a classical effect. We outline the calculation of the frequency shift and the change in the damping constant for a cyclotron motion at the midpoint of a lossy, cylindrical cavity

Multiscale simulations in face-centered cubic metals: A method coupling quantum mechanics and molecular mechanics

International Nuclear Information System (INIS)

Yu Xiao-Xiang; Wang Chong-Yu

2013-01-01

An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented. By an iterative procedure, the structure of the dislocation core in face-centered cubic metal is obtained by first-principles calculation and the long-range stress is released by molecular dynamics relaxation. Compared to earlier multiscale methods, the present work couples the long-range strain to the local displacements of the dislocation core in a simpler way with the same accuracy. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Long range surface plasmon resonance enhanced electro-optically tunable Goos-Hänchen shift and Imbert-Fedorov shift in ZnSe prism

Science.gov (United States)

Goswami, Nabamita; Kar, Aparupa; Saha, Ardhendu

2014-11-01

A new theoretical approach towards the tuning of Goos-Hänchen shift and Imbert-Fedorov shift for the reflected light beam is observed, designed and simulated in this paper through electro-optically tunable liquid crystal at an incident wavelength of 1550 nm within the communication window. Here the considered Kretschmann-Raether geometry comprises a ZnSe prism and a liquid crystal layer of E44 between two metal layers of silver, where with the application of electric field from (0-10) V electro-optically tuning of the Goos-Hänchen shift from 64.09 μm to -53.408 μm and the Imbert-Fedorov shift from 122.8 μm to -32.5 μm for a change in refractive index of the liquid crystal layer from 1.52-1.79 are envisaged. This idea expedites the scope of fine tuning in optical switching within the μm ranges.

Reverse Stage Shift at a Tertiary Care Center: Escalating Risk in Men Undergoing Radical Prostatectomy

Science.gov (United States)

Silberstein, Jonathan L.; Vickers, Andrew J.; Power, Nicholas E.; Fine, Samson W.; Scardino, Peter T.; Eastham, James A.; Laudone, Vincent P.

2011-01-01

Purpose To evaluate changes in clinical and pathological characteristics of prostate cancer in patients treated surgically at a large tertiary care center in the context of increased use of active surveillance (AS) and minimally invasive surgery (MIS). Materials We performed retrospective review of 6,624 patients with localized prostate cancer who underwent radical prostatectomy from 2000–2010 at Memorial Sloan-Kettering Cancer Center. Patients were stratified by surgical approach (open, laparoscopic or robotic) and risk categories (low, intermediate, or high). Patients with low-risk disease, without intervention and minimum followup of 6 months were considered to have elected AS. Results AS cases increased from <20 per year between 2000–2004 to ≥100 per year between 2007–2009. Over the same decade MIS cases (laparoscopic or robotic) increased from zero to 63% of all surgical cases. The percentage of patients in intermediate- and high-risk categories increased over time, while the percentage in the low-risk category decreased (OR per year 0.91, 95% CI 0.89, 0.92, p <0.0005). The proportion of surgery patients with Gleason 6 tumors decreased over time (OR per year 0.87, 95% CI 0.85, 0.88; p <0.0005) while pathologic stage and Gleason score increased (p <0.0005). The proportion of low-risk cases decreased across all types of surgery, with the largest decrease in robotic surgery (p <0.0005). Conclusions We observed a reverse stage shift in patients undergoing radical prostatectomy since 2000 despite the introduction and rapid proliferation of MIS. These findings may be due to increased use of AS and institutional focus on treatment of higher-risk disease. PMID:21484780

Starting a sleep center.

Science.gov (United States)

Epstein, Lawrence J; Valentine, Paul S

2010-05-01

The demand for sleep medicine services has grown tremendously during the last decade and will likely continue. To date, growth in demand has been met by growth in the number of new sleep centers. The need for more new centers will be dependent on market drivers that include increasing regulatory requirements, personnel shortages, integration of home sleep testing, changes in reimbursement, a shift in emphasis from diagnostics to treatment, and an increased consumer focus on sleep. The decision to open a new center should be based on understanding the market dynamics, completing a market analysis, and developing a business plan. The business plan should include an overview of the facility, a personnel and organizational structure, an evaluation of the business environment, a financial plan, a description of services provided, and a strategy for obtaining, managing, and extending a referral base. Implementation of the business plan and successful operation require ongoing planning and monitoring of operational parameters. The need for new sleep centers will likely continue, but the shifting market dynamics indicate a greater need for understanding the marketplace and careful planning.

Alkyl Chain Growth on a Transition Metal Center: How Does Iron Compare to Ruthenium and Osmium?

Science.gov (United States)

Sainna, Mala A.; de Visser, Sam P.

2015-01-01

Industrial Fischer-Tropsch processes involve the synthesis of hydrocarbons usually on metal surface catalysts. On the other hand, very few homogeneous catalysts are known to perform a Fischer-Tropsch style of reaction. In recent work, we established the catalytic properties of a diruthenium-platinum carbene complex, [(CpRu)2(μ2-H)(μ2-NHCH3)(μ3-C)PtCH3(P(CH3)3)2](CO)n+ with n = 0, 2 and Cp = η5-C5(CH3)5, and showed it to react efficiently by initial hydrogen atom transfer followed by methyl transfer to form an alkyl chain on the Ru-center. In particular, the catalytic efficiency was shown to increase after the addition of two CO molecules. As such, this system could be viewed as a potential homogeneous Fischer-Tropsch catalyst. Herein, we have engineered the catalytic center of the catalyst and investigated the reactivity of trimetal carbene complexes of the same type using iron, ruthenium and osmium at the central metal scaffold. The work shows that the reactivity should increase from diosmium to diruthenium to diiron; however, a non-linear trend is observed due to multiple factors contributing to the individual barrier heights. We identified all individual components of these reaction steps in detail and established the difference in reactivity of the various complexes. PMID:26426009

Alkyl Chain Growth on a Transition Metal Center: How Does Iron Compare to Ruthenium and Osmium?

Directory of Open Access Journals (Sweden)

Mala A. Sainna

2015-09-01

Full Text Available Industrial Fischer-Tropsch processes involve the synthesis of hydrocarbons usually on metal surface catalysts. On the other hand, very few homogeneous catalysts are known to perform a Fischer-Tropsch style of reaction. In recent work, we established the catalytic properties of a diruthenium-platinum carbene complex, [(CpRu2(μ2-H (μ2-NHCH3(μ3-CPtCH3(P(CH332](COn+ with n = 0, 2 and Cp = η5-C5(CH35, and showed it to react efficiently by initial hydrogen atom transfer followed by methyl transfer to form an alkyl chain on the Ru-center. In particular, the catalytic efficiency was shown to increase after the addition of two CO molecules. As such, this system could be viewed as a potential homogeneous Fischer-Tropsch catalyst. Herein, we have engineered the catalytic center of the catalyst and investigated the reactivity of trimetal carbene complexes of the same type using iron, ruthenium and osmium at the central metal scaffold. The work shows that the reactivity should increase from diosmium to diruthenium to diiron; however, a non-linear trend is observed due to multiple factors contributing to the individual barrier heights. We identified all individual components of these reaction steps in detail and established the difference in reactivity of the various complexes.

Entrapment of metal clusters in metal-organic framework channels by extended hooks anchored at open metal sites.

Science.gov (United States)

Zheng, Shou-Tian; Zhao, Xiang; Lau, Samuel; Fuhr, Addis; Feng, Pingyun; Bu, Xianhui

2013-07-17

Reported here are the new concept of utilizing open metal sites (OMSs) for architectural pore design and its practical implementation. Specifically, it is shown here that OMSs can be used to run extended hooks (isonicotinates in this work) from the framework walls to the channel centers to effect the capture of single metal ions or clusters, with the concurrent partitioning of the large channel spaces into multiple domains, alteration of the host-guest charge relationship and associated guest-exchange properties, and transfer of OMSs from the walls to the channel centers. The concept of the extended hook, demonstrated here in the multicomponent dual-metal and dual-ligand system, should be generally applicable to a range of framework types.

Texture evolution maps for upset deformation of body-centered cubic metals

International Nuclear Information System (INIS)

Lee, Myoung-Gyu; Wang, Jue; Anderson, Peter M.

2007-01-01

Texture evolution maps are used as a tool to visualize texture development during upset deformation in body-centered cubic metals. These maps reveal initial grain orientations that tend toward normal direction (ND)|| versus ND|| . To produce these maps, a finite element analysis (FEA) with a rate-dependent crystal plasticity constitutive relation for tantalum is used. A reference case having zero workpiece/die friction shows that ∼64% of randomly oriented grains rotate toward ND|| and ∼36% rotate toward ND|| . The maps show well-established trends that increasing strain rate sensitivity and decreasing latent-to-self hardening ratio reduce both and percentages, leading to more diffuse textures. Reducing operative slip systems from both {1 1 0}/ and {1 1 2}/ to just {1 1 0}/ has a mixed effect: it increases the percentage but decreases the percentage. Reducing the number of slip systems and increasing the number of FEA integration points per grain strengthen - texture bands that are observed experimentally

Electronic structure of metallic glasses

International Nuclear Information System (INIS)

Oelhafen, P.; Lapka, R.; Gubler, U.; Krieg, J.; DasGupta, A.; Guentherodt, H.J.; Mizoguchi, T.; Hague, C.; Kuebler, J.; Nagel, S.R.

1981-01-01

This paper is organized in six sections and deals with (1) the glassy transition metal alloys, their d-band structure, the d-band shifts on alloying and their relation to the alloy heat of formation (ΔH) and the glass forming ability, (2) the glass to crystal phase transition viewed by valence band spectroscopy, (3) band structure calculations, (4) metallic glasses prepared by laser glazing, (5) glassy normal metal alloys, and (6) glassy hydrides

Robust balance shift control with posture optimization

NARCIS (Netherlands)

Kavafoglu, Z.; Kavafoglu, Ersan; Egges, J.

2015-01-01

In this paper we present a control framework which creates robust and natural balance shifting behaviours during standing. Given high-level features such as the position of the center of mass projection and the foot configurations, a kinematic posture satisfying these features is synthesized using

Student-Centered Coaching: The Moves

Science.gov (United States)

Sweeney, Diane; Harris, Leanna S.

2017-01-01

Student-centered coaching is a highly-effective, evidence-based coaching model that shifts the focus from "fixing" teachers to collaborating with them to design instruction that targets student outcomes. But what does this look like in practice? "Student-Centered Coaching: The Moves" shows you the day-to-day coaching moves that…

Stereodivergent-at-metal synthesis of [60]fullerene hybrids

Energy Technology Data Exchange (ETDEWEB)

Marco-Martinez, Juan; Vidal, Sara; Fernandez, Israel; Filippone, Salvatore [Departamento de Quimica Organica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid (Spain); Martin, Nazario [Departamento de Quimica Organica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid (Spain); IMDEA-Nanociencia, C/Faraday, Universidad Autonoma de Madrid (Spain)

2017-02-13

Chiral fullerene-metal hybrids with complete control over the four stereogenic centers, including the absolute configuration of the metal atom, have been synthesized for the first time. The stereochemistry of the four chiral centers formed during [60]fullerene functionalization is the result of both the chiral catalysts employed and the diastereoselective addition of the metal complexes used (iridium, rhodium, or ruthenium). DFT calculations underpin the observed configurational stability at the metal center, which does not undergo an epimerization process. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Gaze Shift as an Interactional Resource for Very Young Children

Science.gov (United States)

Kidwell, Mardi

2009-01-01

This article examines how very young children in a day care center make use of their peers' gaze shifts to differentially locate and prepare for the possibility of a caregiver intervention during situations of their biting, hitting, pushing, and the like. At issue is how the visible character of a gaze shift--that is, the manner in which it is…

Clean Grain Boundary Found in C14/Body-Center-Cubic Multi-Phase Metal Hydride Alloys

Directory of Open Access Journals (Sweden)

Hao-Ting Shen

2016-06-01

Full Text Available The grain boundaries of three Laves phase-related body-center-cubic (bcc solid-solution, metal hydride (MH alloys with different phase abundances were closely examined by scanning electron microscopy (SEM, transmission electron microscopy (TEM, and more importantly, electron backscatter diffraction (EBSD techniques. By using EBSD, we were able to identify the alignment of the crystallographic orientations of the three major phases in the alloys (C14, bcc, and B2 structures. This finding confirms the presence of crystallographically sharp interfaces between neighboring phases, which is a basic assumption for synergetic effects in a multi-phase MH system.

An NMR strategy for fragment-based ligand screening utilizing a paramagnetic lanthanide probe

International Nuclear Information System (INIS)

Saio, Tomohide; Ogura, Kenji; Shimizu, Kazumi; Yokochi, Masashi; Burke, Terrence R.; Inagaki, Fuyuhiko

2011-01-01

A nuclear magnetic resonance-based ligand screening strategy utilizing a paramagnetic lanthanide probe is presented. By fixing a paramagnetic lanthanide ion to a target protein, a pseudo-contact shift (PCS) and a paramagnetic relaxation enhancement (PRE) can be observed for both the target protein and its bound ligand. Based on PRE and PCS information, the bound ligand is then screened from the compound library and the structure of the ligand–protein complex is determined. PRE is an isotropic paramagnetic effect observed within 30 Å from the lanthanide ion, and is utilized for the ligand screening in the present study. PCS is an anisotropic paramagnetic effect providing long-range (∼40 Å) distance and angular information on the observed nuclei relative to the paramagnetic lanthanide ion, and utilized for the structure determination of the ligand–protein complex. Since a two-point anchored lanthanide-binding peptide tag is utilized for fixing the lanthanide ion to the target protein, this screening method can be generally applied to non-metal-binding proteins. The usefulness of this strategy was demonstrated in the case of the growth factor receptor-bound protein 2 (Grb2) Src homology 2 (SH2) domain and its low- and high-affinity ligands.

FANTEN: a new web-based interface for the analysis of magnetic anisotropy-induced NMR data

Energy Technology Data Exchange (ETDEWEB)

Rinaldelli, Mauro; Carlon, Azzurra; Ravera, Enrico; Parigi, Giacomo, E-mail: parigi@cerm.unifi.it; Luchinat, Claudio, E-mail: luchinat@cerm.unifi.it [University of Florence, CERM and Department of Chemistry “Ugo Schiff” (Italy)

2015-01-15

Pseudocontact shifts (PCSs) and residual dipolar couplings (RDCs) arising from the presence of paramagnetic metal ions in proteins as well as RDCs due to partial orientation induced by external orienting media are nowadays routinely measured as a part of the NMR characterization of biologically relevant systems. PCSs and RDCs are becoming more and more popular as restraints (1) to determine and/or refine protein structures in solution, (2) to monitor the extent of conformational heterogeneity in systems composed of rigid domains which can reorient with respect to one another, and (3) to obtain structural information in protein–protein complexes. The use of both PCSs and RDCs proceeds through the determination of the anisotropy tensors which are at the origin of these NMR observables. A new user-friendly web tool, called FANTEN (Finding ANisotropy TENsors), has been developed for the determination of the anisotropy tensors related to PCSs and RDCs and has been made freely available through the WeNMR ( http://fanten-enmr.cerm.unifi.it:8080 http://fanten-enmr.cerm.unifi.it:8080 ) gateway. The program has many new features not available in other existing programs, among which the possibility of a joint analysis of several sets of PCS and RDC data and the possibility to perform rigid body minimizations.

One-step synthesis of gold bimetallic nanoparticles with various metal-compositions

International Nuclear Information System (INIS)

Bratescu, Maria Antoaneta; Takai, Osamu; Saito, Nagahiro

2013-01-01

Highlights: ► Synthesis of bimetallic nanoparticles in an aqueous solution discharge. ► Alloying gold with divalent sp metals, trivalent sp metals, 3d or 4d metals. ► Formation mechanism of bimetallic nanoparticles by metal reduction and gold erosion. ► Blue and red shift of surface plasmon resonance. -- Abstract: A rapid, one-step process for the synthesis of bimetallic nanoparticles by simultaneous metal reduction and gold erosion in an aqueous solution discharge was investigated. Gold bimetallic nanoparticles were obtained by alloying gold with various types of metals belonging to one of the following categories: divalent sp metals, trivalent sp metals, 3d or 4d metals. The composition of the various gold bimetallic nanoparticles obtained depends on electrochemical factors, charge transfer between gold and other metal, and initial concentration of metal in solution. Transmission electron microscopy and energy dispersive spectroscopy show that the gold bimetallic nanoparticles were of mixed pattern, with sizes of between 5 and 20 nm. A red-shift of the surface plasmon resonance band in the case of the bimetallic nanoparticles Au–Fe, Au–Ga, and Au–In, and a blue-shift of the plasmon band of the Au–Ag nanoparticles was observed. In addition, the interaction of gold bimetallic nanoparticles with unpaired electrons, provided by a stable free radical molecule, was highest for those NPs obtained by alloying gold with a 3d metal

Visualizing electromagnetic fields in metals by MRI

Directory of Open Access Journals (Sweden)

Chandrika Sefcikova Chandrashekar

2017-02-01

Full Text Available Based upon Maxwell’s equations, it has long been established that oscillating electromagnetic (EM fields incident upon a metal surface, decay exponentially inside the conductor, leading to a virtual absence of EM fields at sufficient depths. Magnetic resonance imaging (MRI utilizes radiofrequency (r.f. EM fields to produce images. Here we present a visualization of a virtual EM vacuum inside a bulk metal strip by MRI, amongst several findings. At its simplest, an MRI image is an intensity map of density variations across voxels (pixels of identical size (=Δx Δy Δz. By contrast in bulk metal MRI, we uncover that despite uniform density, intensity variations arise from differing effective elemental volumes (voxels from different parts of the bulk metal. Further, we furnish chemical shift imaging (CSI results that discriminate different faces (surfaces of a metal block according to their distinct nuclear magnetic resonance (NMR chemical shifts, which holds much promise for monitoring surface chemical reactions noninvasively. Bulk metals are ubiquitous, and MRI is a premier noninvasive diagnostic tool. Combining the two, the emerging field of bulk metal MRI can be expected to grow in importance. The findings here may impact further development of bulk metal MRI and CSI.

Control of in-plane texture of body centered cubic metal thin films

International Nuclear Information System (INIS)

Harper, J.M.; Rodbell, K.P.; Colgan, E.G.; Hammond, R.H.

1997-01-01

We show that dramatically different in-plane textures can be produced in body centered cubic (bcc) metal thin films deposited on amorphous substrates under different deposition conditions. The crystallographic orientation distribution of polycrystalline bcc metal thin films on amorphous substrates often has a strong left-angle 110 right-angle fiber texture, indicating that {110} planes are parallel to the substrate plane. When deposition takes place under bombardment by energetic ions or atoms at an off-normal angle of incidence, the left-angle 110 right-angle fiber texture develops an in-plane texture, indicating nonrandom azimuthal orientations of the crystallites. Three orientations in Nb films have been observed under different deposition geometries, in which the energetic particle flux coincides with channeling directions in the bcc crystal structure. In-plane orientations in Mo films have also been obtained in magnetron sputtering systems with various configurations. These are described, and an example is given in which the in-plane orientation of Mo films deposited in two different in-line magnetron sputtering systems differs by a 90 degree rotation. In these two cases, there is a strong left-angle 110 right-angle fiber texture, but the in-plane left-angle 100 right-angle direction is oriented parallel to the scan direction in one system, and perpendicular to the scan direction in the other system. The conditions which produce such different in-plane textures in two apparently similar sputtering systems are discussed. copyright 1997 American Institute of Physics

Shift Work and Quality of Personal, Professional, and Family Life among Health Care Workers in a Rehabilitation Center in Greece.

Science.gov (United States)

Skoufi, Georgia I; Lialios, Georgios A; Papakosta, Styliani; Constantinidis, Theodoros C; Galanis, Petros; Nena, Evangelia

2017-01-01

Adverse work schedules and conditions may affect the physical, mental, and social wellbeing of workers, impairing quality of life and causing conflict between family and work roles. To compare quality of life, professional quality of life (ProQOL), and work/family conflict (WFC) between shift workers and nonshift workers and explore possible associations with demographic characteristics. : A cross-sectional study was conducted in a rehabilitation center in Central Greece, recording demographic, occupational, and family characteristics. Participants answered the World Health Organization-5 Well-Being Index, the ProQOL questionnaire [compassion satisfaction (CS), and the burnout (BO) and secondary traumatic stress scales], and the WFC scale. IBM Statistical Package for the Social Sciences version 19.0 for Windows. Ninety-one employees (68.7% shift workers) participated, with mean age 33.5. Females reported higher compassion/satisfaction level ( P = 0.031). Nursing profession was associated with higher levels of BO ( P = 0.021), impact of work to family life ( P = 0.008), and impact of family to work (FtW), and WFC ( P = 0.008). Parenthood increased the impact of FtW ( P = 0.008) and predispose to WFC ( P = 0.023). In general, wellbeing was significantly correlated with CS ( r = 0.368, P health.

A New Approach to Non-Coordinating Anions: Lewis Acid Enhancement of Porphyrin Metal Centers in a Zwitterionic Metal$-$Organic Framework

Energy Technology Data Exchange (ETDEWEB)

Johnson, Jacob A. [Univ. of Nebraska, Lincoln, NE (United States). Dept. of Chemistry; Petersen, Brenna M. [Univ. of Nebraska, Lincoln, NE (United States). Dept. of Chemistry; Kormos, Attila [Hungarian Academy of Sciences, Budapest (Hungary); Echeverría, Elena [Univ. of Nebraska, Lincoln, NE (United States). Dept. of Physics and Astronomy; Chen, Yu-Sheng [Univ. of Chicago, Argonne, IL (United States). ChemMatCARS, Center for Advanced Radiation Sources; Zhang, Jian [Univ. of Nebraska, Lincoln, NE (United States). Dept. of Chemistry

2017-02-28

Here, we describe a new strategy to generate non-coordinating anions using zwitterionic metal–organic frameworks (MOFs). By assembly of anionic inorganic secondary building blocks (SBUs) ([In(CO₂)₄]^$-$) with cationic metalloporphyrin-based organic linkers, we prepared zwitterionic MOFs in which the complete internal charge separation effectively prevents the potential binding of the counteranion to the cationic metal center. We demonstrate the enhanced Lewis acidity of Mn^III- and Fe^III-porphyrins in the zwitterionic MOFs in three representative electrocyclization reactions: [2 + 1] cycloisomerization of enynes, [3 + 2] cycloaddition of aziridines and alkenes, and [4 + 2] hetero-Diels–Alder cycloaddition of aldehydes with dienes. Lastly, this work paves a new way to design functional MOFs for tunable chemical catalysis.

Anthropometric changes and fluid shifts

Science.gov (United States)

Thornton, W. E.; Hoffler, G. W.; Rummel, J. A.

1974-01-01

Several observations of body size, shape, posture, and configuration were made to document changes resulting from direct effects of weightlessness during the Skylab 4 mission. After the crewmen were placed in orbit, a number of anatomical and anthropometric changes occurred including a straightening of the thoracolumbar spine, a general decrease in truncal girth, and an increase in height. By the time of the earliest in-flight measurement on mission day 3, all crewmen had lost more than two liters of extravascular fluid from the calf and thigh. The puffy facies, the bird legs effect, the engorgement of upper body veins, and the reduced volume of lower body veins were all documented with photographs. Center-of-mass measurements confirmed a fluid shift cephalad. This shift remained throughout the mission until recovery, when a sharp reversal occurred; a major portion of the reversal was completed in a few hours. The anatomical changes are of considerable scientific interest and of import to the human factors design engineer, but the shifts of blood and extravascular fluid are of more consequence. It is hypothesized that the driving force for the fluid shift is the intrinsic and unopposed lower limb elasticity that forces venous blood and then other fluid cephalad.

High Re-Operation Rates Using Conserve Metal-On-Metal Total Hip Articulations

DEFF Research Database (Denmark)

Mogensen, S L; Jakobsen, Thomas; Christoffersen, Hardy

2016-01-01

INTRODUCTION: Metal-on-metal hip articulations have been intensely debated after reports of adverse reactions and high failure rates. The aim of this study was to retrospectively evaluate the implant of a metal-on.metal total hip articulation (MOM THA) from a single manufacture in a two-center st......INTRODUCTION: Metal-on-metal hip articulations have been intensely debated after reports of adverse reactions and high failure rates. The aim of this study was to retrospectively evaluate the implant of a metal-on.metal total hip articulation (MOM THA) from a single manufacture in a two...

Reduced work function of graphene by metal adatoms

Energy Technology Data Exchange (ETDEWEB)

Legesse, Merid; Mellouhi, Fedwa El; Bentria, El Tayeb; Madjet, Mohamed E. [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha (Qatar); Fisher, Timothy S. [School of Mechanical Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, IN 47907 (United States); Kais, Sabre [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha (Qatar); Department of Chemistry and Physics, Purdue University, West Lafayette, IN 46323 (United States); College of Science and Engineering, Hamad Bin Khalifa University, Doha (Qatar); Alharbi, Fahhad H., E-mail: falharbi@qf.org.qa [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha (Qatar); College of Science and Engineering, Hamad Bin Khalifa University, Doha (Qatar)

2017-02-01

Highlights: • Using DFT, the maximum reduction of graphene workfunction is investigated. This is important for many applications. • The calculations show that the adatoms prefer to relax at hollow sites. • The transfer of electrons from the adatoms to graphene shifts up the Fermi level. So, graphene becomes metallic. • For those dopants that have been used experimentally, the calculations agree with the experimental data. • We found that 8% doping by Cs reduces the work function to 2.05 eV. - Abstract: In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the reduction of the work function. In general, the work function drops significantly before reaching saturation. For example in the case of Cs doping, the work function saturates at 2.05 eV with a modest 8% doping. The adsorption of different concentrations on metal adatoms on graphene is also studied. Our calculations show that the adatoms prefer to relax at hollow sites. The transfer of electron from metallic dopants to the graphene for all the studied systems shifts the Fermi energy levels above the Dirac-point and the doped graphenes become metallic. The value of Fermi energy shifts depends on the type of metallic dopants and its concentrations. A detail analysis of the electronic structure in terms of band structure and density of states, absorption energy, and charge transfer for each adatom-graphene system is presented.

Reduced work function of graphene by metal adatoms

International Nuclear Information System (INIS)

Legesse, Merid; Mellouhi, Fedwa El; Bentria, El Tayeb; Madjet, Mohamed E.; Fisher, Timothy S.; Kais, Sabre; Alharbi, Fahhad H.

2017-01-01

Highlights: • Using DFT, the maximum reduction of graphene workfunction is investigated. This is important for many applications. • The calculations show that the adatoms prefer to relax at hollow sites. • The transfer of electrons from the adatoms to graphene shifts up the Fermi level. So, graphene becomes metallic. • For those dopants that have been used experimentally, the calculations agree with the experimental data. • We found that 8% doping by Cs reduces the work function to 2.05 eV. - Abstract: In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the reduction of the work function. In general, the work function drops significantly before reaching saturation. For example in the case of Cs doping, the work function saturates at 2.05 eV with a modest 8% doping. The adsorption of different concentrations on metal adatoms on graphene is also studied. Our calculations show that the adatoms prefer to relax at hollow sites. The transfer of electron from metallic dopants to the graphene for all the studied systems shifts the Fermi energy levels above the Dirac-point and the doped graphenes become metallic. The value of Fermi energy shifts depends on the type of metallic dopants and its concentrations. A detail analysis of the electronic structure in terms of band structure and density of states, absorption energy, and charge transfer for each adatom-graphene system is presented.

Quantum dissipation and decoherence of collective excitations in metallic nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Weick, G.

2006-09-22

The treatment of the surface plasmon as a quantum particle provides a model system for the study of decoherence and quantum dissipation in confined nanoscopic systems, where the role of the electronic correlations is preponderant. Throughout this work we treat the metallic nanoparticle in the jellium approximation where the ionic structure is replaced by a continuous and homogeneous positive charge. The external laser field puts the center of mass into a coherent superposition of its ground and first excited state and thus creates a surface plasmon. The coupling between the center of mass and the relative coordinates causes decoherence and dissipation of this collective excitation. We have developed a theoretical formalism well adapted to the study of this dissipation, which is the reduced-density-matrix formalism. There are mainly two parameters which govern the surface plasmon dynamics: the decay rate of the plasmon, and the resonance frequency. For sizes smaller than 1 nm, presents oscillations as a function of the size. By means of a semiclassical formalism using Gutzwiller's trace formula for the density of states, we have shown that those oscillations are due to the correlations of the density of states of the particles and holes in the nanoparticle. If one considers a noble-metal nanoparticle in an inert matrix, we have shown that a naive application of the Kubo formula for the surface plasmon linewidth fails to reproduce the TDLDA numerical results, which are however consistent with experimental results. We have modified the Kubo theory in order to solve this discrepancy. We have shown, by extending our semiclassical theory to the nonlinear case, that the double plasmon is indeed well defined. We have calculated the lifetime of the double plasmon associated to this second-order effect. In addition to the width, we have also addressed the value of the resonance frequency. The classical electromagnetic Mie theory gives for the resonance frequency of the

Alternative approaches to providing engineering expertise on shift

International Nuclear Information System (INIS)

Olson, J.; Schreiber, R.E.; Melber, B.D.

1984-05-01

This report represents the conclusions of a project studying the role of engineering expertise on shift in nuclear power plants. Using the present shift technical advisor (STA) position as the base case, several alternatives are analyzed. On-shift alternatives included the STA, the SS (shift supervisor), and the SE (shift engineer). The SE is degreed, experienced, trained, and licensed as a Senior Reactor Operator. Some non-shift alternatives were also studied. These included a cadre of on-call engineers and specialists within continual contact and easy reach of the plant; a technical system of phone and data lines linking the plant with a facility similar to an on-site technical support center; and finally, an SPDS (safety parameter display system) to agument technical upgrading of operator aids presently available. Potential problems considered in the analysis of implementation of these alternatives included job content constraints, problems of crew acceptance, and problems of labor supply and retention. Of the considered alternatives, the SE and SS options appear superior to the current STA approach. The SE approach appears the easiest to implement and the most effective under varied plant conditions. The SE may also serve as liaison to off-site support facilities

Metallation of protoporphyrins used as fluorescent chemo sensor for imidazole recognition

International Nuclear Information System (INIS)

Panpae, Kornvalai; Krikrutthee, Chaiwat; Porntaweethum, Phumthan; Weerachiwcharnchai, Panya; Chenwittayayos, Aekapoj

2008-01-01

Metalloporphyrin Complexes play significant roles in many biological and catalytic systems. The diversity of their functions is due in part to the variety of metals that bind in the pocket of the porphyrin ring system. Two kinds of metalloporphyrin derivatives, Cu (II) and Zn (II) protoporphyrins (PP) were microscale synthesized and characterized by spectroscopic methods and magnetic measurements. A PP ligand bound to each metal center in a tetradentate fashion including four amine nitrogen atoms in the equatorial planes. These complexes were found to recognize imidazolyl groups of histidine and histamine derivatives as guest molecules by coordination and additional non-covalent interactions. These added analytes displace the selective fluorescent indicator, which when released to the solution displays its full fluorescence. Thus, analyte recognition is signaled by the sharp appearance of the fluorescence of the indicators. The binding affinities to histidine and histamine were investigated and accounted for different complexation properties. Moreover, we demonstrated that careful choice of a fluorescent indicator with tuned affinity toward the receptor can provide discrimination in sensing of a desired substrate and the role that the metal coordination plays on the hypochromic shift and loss of fluorescence distincted characteristics of hypsoporphyrins were also discussed. (author)

Paramagnetic properties of the low- and high-spin states of yeast cytochrome c peroxidase

International Nuclear Information System (INIS)

Vanwetswinkel, Sophie; Nuland, Nico A. J. van; Volkov, Alexander N.

2013-01-01

Here we describe paramagnetic NMR analysis of the low- and high-spin forms of yeast cytochrome c peroxidase (CcP), a 34 kDa heme enzyme involved in hydroperoxide reduction in mitochondria. Starting from the assigned NMR spectra of a low-spin CN-bound CcP and using a strategy based on paramagnetic pseudocontact shifts, we have obtained backbone resonance assignments for the diamagnetic, iron-free protein and the high-spin, resting-state enzyme. The derived chemical shifts were further used to determine low- and high-spin magnetic susceptibility tensors and the zero-field splitting constant (D) for the high-spin CcP. The D value indicates that the latter contains a hexacoordinate heme species with a weak field ligand, such as water, in the axial position. Being one of the very few high-spin heme proteins analyzed in this fashion, the resting state CcP expands our knowledge of the heme coordination chemistry in biological systems

Paramagnetic properties of the low- and high-spin states of yeast cytochrome c peroxidase

Energy Technology Data Exchange (ETDEWEB)

Vanwetswinkel, Sophie; Nuland, Nico A. J. van; Volkov, Alexander N., E-mail: ovolkov@vub.ac.be [Vrije Universiteit Brussel, Jean Jeener NMR Centre, Structural Biology Brussels (Belgium)

2013-09-15

Here we describe paramagnetic NMR analysis of the low- and high-spin forms of yeast cytochrome c peroxidase (CcP), a 34 kDa heme enzyme involved in hydroperoxide reduction in mitochondria. Starting from the assigned NMR spectra of a low-spin CN-bound CcP and using a strategy based on paramagnetic pseudocontact shifts, we have obtained backbone resonance assignments for the diamagnetic, iron-free protein and the high-spin, resting-state enzyme. The derived chemical shifts were further used to determine low- and high-spin magnetic susceptibility tensors and the zero-field splitting constant (D) for the high-spin CcP. The D value indicates that the latter contains a hexacoordinate heme species with a weak field ligand, such as water, in the axial position. Being one of the very few high-spin heme proteins analyzed in this fashion, the resting state CcP expands our knowledge of the heme coordination chemistry in biological systems.

Photoluminescence blue shift of indium phosphide nanowire networks with aluminum oxide coating

International Nuclear Information System (INIS)

Fryauf, David M.; Zhang, Junce; Norris, Kate J.; Diaz Leon, Juan J.; Oye, Michael M.; Kobayashi, Nobuhiko P.; Wei, Min

2014-01-01

This paper describes our finding that optical properties of semiconductor nanowires were modified by depositing a thin layer of metal oxide. Indium phosphide nanowires were grown by metal organic chemical vapor deposition on silicon substrates with gold catalyst resulting in three-dimensional nanowire networks, and optical properties were obtained from the collective nanowire networks. The networks were coated with an aluminum oxide thin film deposited by plasma-enhanced atomic layer deposition. We studied the dependence of the peak wavelength of photoluminescence spectra on the thickness of the oxide coatings. A continuous blue shift in photoluminescence spectra was observed when the thickness of the oxide coating was increased. The observed blue shift is attributed to the Burstein-Moss effect due to increased carrier concentration in the nanowire cores caused by repulsion from intrinsic negative fixed charges located at the inner oxide surface. Samples were further characterized by scanning electron microscopy, Raman spectroscopy, transmission electron microscopy, and selective area diffractometry to better understand the physical mechanisms for the blue shift. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Photoluminescence blue shift of indium phosphide nanowire networks with aluminum oxide coating

Energy Technology Data Exchange (ETDEWEB)

Fryauf, David M.; Zhang, Junce; Norris, Kate J.; Diaz Leon, Juan J.; Oye, Michael M.; Kobayashi, Nobuhiko P. [Nanostructured Energy Conversion Technology and Research (NECTAR), Advanced Studies Laboratories, University of California, Santa Cruz, CA (United States); Baskin School of Engineering, University of California Santa Cruz, Santa Cruz, CA (United States); NASA Ames Research Center, Moffett Field, CA (United States); Wei, Min [Baskin School of Engineering, University of California Santa Cruz, Santa Cruz, CA (United States); School of Micro-Electronics and Solid-Electronics, University of Electronic Science and Technology of China, Chengdu (China)

2014-07-15

This paper describes our finding that optical properties of semiconductor nanowires were modified by depositing a thin layer of metal oxide. Indium phosphide nanowires were grown by metal organic chemical vapor deposition on silicon substrates with gold catalyst resulting in three-dimensional nanowire networks, and optical properties were obtained from the collective nanowire networks. The networks were coated with an aluminum oxide thin film deposited by plasma-enhanced atomic layer deposition. We studied the dependence of the peak wavelength of photoluminescence spectra on the thickness of the oxide coatings. A continuous blue shift in photoluminescence spectra was observed when the thickness of the oxide coating was increased. The observed blue shift is attributed to the Burstein-Moss effect due to increased carrier concentration in the nanowire cores caused by repulsion from intrinsic negative fixed charges located at the inner oxide surface. Samples were further characterized by scanning electron microscopy, Raman spectroscopy, transmission electron microscopy, and selective area diffractometry to better understand the physical mechanisms for the blue shift. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme

Energy Technology Data Exchange (ETDEWEB)

Kanematsu, Yusuke; Tachikawa, Masanori [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)

2014-11-14

Multicomponent quantum mechanical (MC-QM) calculation has been extended with ONIOM (our own N-layered integrated molecular orbital + molecular mechanics) scheme [ONIOM(MC-QM:MM)] to take account of both the nuclear quantum effect and the surrounding environment effect. The authors have demonstrated the first implementation and application of ONIOM(MC-QM:MM) method for the analysis of the geometry and the isotope shift in hydrogen-bonding center of photoactive yellow protein. ONIOM(MC-QM:MM) calculation for a model with deprotonated Arg52 reproduced the elongation of O–H bond of Glu46 observed by neutron diffraction crystallography. Among the unique isotope shifts in different conditions, the model with protonated Arg52 with solvent effect reasonably provided the best agreement with the corresponding experimental values from liquid NMR measurement. Our results implied the availability of ONIOM(MC-QM:MM) to distinguish the local environment around hydrogen bonds in a biomolecule.

Charge transfer in gold--alkali-metal systems

International Nuclear Information System (INIS)

Watson, R.E.; Weinert, M.

1994-01-01

Based on conventional electronegativity arguments, gold--alkali-metal compounds are expected to be among the most ''ionic'' of metallic compounds. The concepts of ionicity and charge transfer are difficult to quantify. However, the changes in bonding in the 50/50 Au--alkali-metal systems between the elemental metals and the compounds are so severe that observations can readily be made concerning their character. The results, as obtained from self-consistent electronic-structure calculations, lead to the apparently odd observation that the electron density at the alkali-metal sites in the compound increases significantly and this involves high l componennts in the charge density. This increase, however, can be attributed to Au-like orbitals spatially overlapping the alkali-metal sites. In a chemical sense, it is reasonable to consider the alkali-metal transferring charge to these Au orbitals. While normally the difference in heats of formation between muffin-tin and full-potential calculations for transition-metal--transition-metal and transition-metal--main-group (e.g., Al) compounds having high site symmetry are small, for the gold--alkali-metal systems, the changes in bonding in the compounds cause differences of ∼0.5 eV/atom between the two classes of potential. Any serious estimate of the electronic structure in these systems must account for these aspherical bonding charges. The origin of the semiconducting behavior of the heavy-alkali-metal Au compounds is shown to arise from a combination of the Au-Au separations and the ionic character of the compounds; the light-alkali-metal Au compounds, with their smaller Au-Au separations, do not have a semiconducting gap. Core-level shifts and isomer shifts are also briefly discussed

Correlation of interface states/border traps and threshold voltage shift on AlGaN/GaN metal-insulator-semiconductor high-electron-mobility transistors

Energy Technology Data Exchange (ETDEWEB)

Wu, Tian-Li, E-mail: Tian-Li.Wu@imec.be; Groeseneken, Guido [imec, Kapeldreef 75, 3001 Leuven (Belgium); Department of Electrical Engineering, KU Leuven, Leuven (Belgium); Marcon, Denis; De Jaeger, Brice; Lin, H. C.; Franco, Jacopo; Stoffels, Steve; Van Hove, Marleen; Decoutere, Stefaan [imec, Kapeldreef 75, 3001 Leuven (Belgium); Bakeroot, Benoit [imec, Kapeldreef 75, 3001 Leuven (Belgium); Centre for Microsystems Technology, Ghent University, 9052 Gent (Belgium); Roelofs, Robin [ASM, Kapeldreef 75, 3001 Leuven (Belgium)

2015-08-31

In this paper, three electrical techniques (frequency dependent conductance analysis, AC transconductance (AC-g{sub m}), and positive gate bias stress) were used to evaluate three different gate dielectrics (Plasma-Enhanced Atomic Layer Deposition Si{sub 3}N{sub 4}, Rapid Thermal Chemical Vapor Deposition Si{sub 3}N{sub 4}, and Atomic Layer Deposition (ALD) Al{sub 2}O{sub 3}) for AlGaN/GaN Metal-Insulator-Semiconductor High-Electron-Mobility Transistors. From these measurements, the interface state density (D{sub it}), the amount of border traps, and the threshold voltage (V{sub TH}) shift during a positive gate bias stress can be obtained. The results show that the V{sub TH} shift during a positive gate bias stress is highly correlated to not only interface states but also border traps in the dielectric. A physical model is proposed describing that electrons can be trapped by both interface states and border traps. Therefore, in order to minimize the V{sub TH} shift during a positive gate bias stress, the gate dielectric needs to have a lower interface state density and less border traps. However, the results also show that the commonly used frequency dependent conductance analysis technique to extract D{sub it} needs to be cautiously used since the resulting value might be influenced by the border traps and, vice versa, i.e., the g{sub m} dispersion commonly attributed to border traps might be influenced by interface states.

The Paradigm Shift: Leadership Challenges in the Public Sector Schools in Pakistan

Science.gov (United States)

Mansoor, Zahida

2015-01-01

Previous research has established that school heads as leaders are vital to the successful implementation of educational reforms (Derek, 2009; Robinson, Lloyd, & Rowe, 2008). Education system in Pakistan is going through a paradigm shift from teacher centered to learner centered classrooms using English as the instructional language. The…

a Web-Based Framework for Visualizing Industrial Spatiotemporal Distribution Using Standard Deviational Ellipse and Shifting Routes of Gravity Centers

Science.gov (United States)

Song, Y.; Gui, Z.; Wu, H.; Wei, Y.

2017-09-01

Analysing spatiotemporal distribution patterns and its dynamics of different industries can help us learn the macro-level developing trends of those industries, and in turn provides references for industrial spatial planning. However, the analysis process is challenging task which requires an easy-to-understand information presentation mechanism and a powerful computational technology to support the visual analytics of big data on the fly. Due to this reason, this research proposes a web-based framework to enable such a visual analytics requirement. The framework uses standard deviational ellipse (SDE) and shifting route of gravity centers to show the spatial distribution and yearly developing trends of different enterprise types according to their industry categories. The calculation of gravity centers and ellipses is paralleled using Apache Spark to accelerate the processing. In the experiments, we use the enterprise registration dataset in Mainland China from year 1960 to 2015 that contains fine-grain location information (i.e., coordinates of each individual enterprise) to demonstrate the feasibility of this framework. The experiment result shows that the developed visual analytics method is helpful to understand the multi-level patterns and developing trends of different industries in China. Moreover, the proposed framework can be used to analyse any nature and social spatiotemporal point process with large data volume, such as crime and disease.

A WEB-BASED FRAMEWORK FOR VISUALIZING INDUSTRIAL SPATIOTEMPORAL DISTRIBUTION USING STANDARD DEVIATIONAL ELLIPSE AND SHIFTING ROUTES OF GRAVITY CENTERS

Directory of Open Access Journals (Sweden)

Y. Song

2017-09-01

Full Text Available Analysing spatiotemporal distribution patterns and its dynamics of different industries can help us learn the macro-level developing trends of those industries, and in turn provides references for industrial spatial planning. However, the analysis process is challenging task which requires an easy-to-understand information presentation mechanism and a powerful computational technology to support the visual analytics of big data on the fly. Due to this reason, this research proposes a web-based framework to enable such a visual analytics requirement. The framework uses standard deviational ellipse (SDE and shifting route of gravity centers to show the spatial distribution and yearly developing trends of different enterprise types according to their industry categories. The calculation of gravity centers and ellipses is paralleled using Apache Spark to accelerate the processing. In the experiments, we use the enterprise registration dataset in Mainland China from year 1960 to 2015 that contains fine-grain location information (i.e., coordinates of each individual enterprise to demonstrate the feasibility of this framework. The experiment result shows that the developed visual analytics method is helpful to understand the multi-level patterns and developing trends of different industries in China. Moreover, the proposed framework can be used to analyse any nature and social spatiotemporal point process with large data volume, such as crime and disease.

Explosion metal welding

International Nuclear Information System (INIS)

Popoff, A.A.

1976-01-01

Process parameters pertaining to welding similar and dissimilar metals using explosives are reviewed. The discussion centers on the interrelationship of physical parameters which play a part in achieving desirable metallurgical results. Present activities in explosion metal welding at LASL are presented and shown how they related to the interests of the ERDA community

Half-metallicity in 2D organometallic honeycomb frameworks

Science.gov (United States)

Sun, Hao; Li, Bin; Zhao, Jin

2016-10-01

Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule—CN—noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology.

Half-metallicity in 2D organometallic honeycomb frameworks

International Nuclear Information System (INIS)

Sun, Hao; Li, Bin; Zhao, Jin

2016-01-01

Half-metallic materials with a high Curie temperature (T C ) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d – p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule—CN—noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology. (paper)

Effect of metal salts in the optical properties of polydiacetylenes

International Nuclear Information System (INIS)

Diaz-Ponce, J.A.; Morales-Saavedra, O.G.; Beristain-Manterola, M.F.; Hernandez-Alcantara, J.M.; Ogawa, T.

2008-01-01

Films of polydiacetylene (PDA)-containing polyesters with metal salts of Zn, Eu and Gd were prepared. Ultraviolet-visible (UV-VIS) absorption and photoluminescent (PL) spectra indicated that the presence of the metal salts induced a small shift of their maxima to higher and lower energies, respectively. PDAs films with an ester group in allylic position to the conjugated system presented two emission bands. The higher energy emission band was assigned to carbonyl emission and the lower energy emission band to self-trapped excitons (STE). Indeed, the inclusion of metal salts incremented the intensity relation between the higher and lower emission energy bands. On the other hand, Raman spectroscopy measurements performed in PDAs films derived of pentyn-1-ol indicated that the metal salts induced a slight statistical shift in the triple and double bond signals to higher energies. In this way, the intensity variations and band shifts detected by Raman, UV-VIS and PL spectroscopies showed that the presence of metal salts could have a remarkable influence on the energy levels of these PDAs. Nonlinear optical (NLO) third harmonic generation (THG) measurements were performed in order to verify this affirmation as well as the cubic NLO performance of these materials

Volume shift and charge instability of simple-metal clusters

OpenAIRE

Brajczewska, Marta; Vieira, Armando; Fiolhais, Carlos

1996-01-01

Experiment indicates that small clusters show changes (mostly contractions) of the bond lengths with respect to bulk values. We use the stabilized jellium model to study the self-expansion and self-compression of spherical clusters (neutral or ionized) of simple metals. Results from Kohn — Sham density functional theory are presented for small clusters of Al and Na, including negatively-charged ones. We also examine the stability of clusters with respect to charging

Volume shift and charge instability of simple-metal clusters

Science.gov (United States)

Brajczewska, M.; Vieira, A.; Fiolhais, C.; Perdew, J. P.

1996-12-01

Experiment indicates that small clusters show changes (mostly contractions) of the bond lengths with respect to bulk values. We use the stabilized jellium model to study the self-expansion and self-compression of spherical clusters (neutral or ionized) of simple metals. Results from Kohn - Sham density functional theory are presented for small clusters of Al and Na, including negatively-charged ones. We also examine the stability of clusters with respect to charging.

Modelling the acid/base 1H NMR chemical shift limits of metabolites in human urine.

Science.gov (United States)

Tredwell, Gregory D; Bundy, Jacob G; De Iorio, Maria; Ebbels, Timothy M D

2016-01-01

Despite the use of buffering agents the 1 H NMR spectra of biofluid samples in metabolic profiling investigations typically suffer from extensive peak frequency shifting between spectra. These chemical shift changes are mainly due to differences in pH and divalent metal ion concentrations between the samples. This frequency shifting results in a correspondence problem: it can be hard to register the same peak as belonging to the same molecule across multiple samples. The problem is especially acute for urine, which can have a wide range of ionic concentrations between different samples. To investigate the acid, base and metal ion dependent 1 H NMR chemical shift variations and limits of the main metabolites in a complex biological mixture. Urine samples from five different individuals were collected and pooled, and pre-treated with Chelex-100 ion exchange resin. Urine samples were either treated with either HCl or NaOH, or were supplemented with various concentrations of CaCl 2 , MgCl 2 , NaCl or KCl, and their 1 H NMR spectra were acquired. Nonlinear fitting was used to derive acid dissociation constants and acid and base chemical shift limits for peaks from 33 identified metabolites. Peak pH titration curves for a further 65 unidentified peaks were also obtained for future reference. Furthermore, the peak variations induced by the main metal ions present in urine, Na + , K + , Ca 2+ and Mg 2+ , were also measured. These data will be a valuable resource for 1 H NMR metabolite profiling experiments and for the development of automated metabolite alignment and identification algorithms for 1 H NMR spectra.

A phenomenological view of language shift.

Science.gov (United States)

Tsitsipis, Lukas D

2004-01-01

Sociolinguistic studies of language shift have in their majority framed their research object in a horizon of theoretically received variables such as class, ethnicity, locality, attitudes etc. In spite of a limited usefulness of such conceptual variables, and of a recently emerging focus on agency, negotiation, and praxis the best results we obtain have not questioned in a coherent and theoretically sound manner the continuing hegemony of mechanistic-metaphorical models (language death, language suicide). In this paper I propose to examine language shift as a multifaceted phenomenon, joining in this respect work by other linguistic anthropologists researching similar areas. I specifically argue that by replacing vertical concepts such as age and generation, and dichotomous logics such as center and periphery with phenomenologically inspired concepts such as typifications, consociateship, contemporariness, and stream of consciousness we are in a better position to generalize about language shift dynamics. Data for this work is derived primarily from the Albanian speech communities of modern Greece, but also from other communities for comparative purposes.

Aphasia Centers and the Life Participation Approach to Aphasia: A Paradigm Shift

Science.gov (United States)

Elman, Roberta J.

2016-01-01

The Aphasia Center is a service delivery model that provides an interactive community for persons with aphasia. This model has been increasing in popularity over the last 20 years. Aphasia Centers are consistent with a social model of health care and disability. They offer the potential for linguistic, communicative, and psychosocial benefits. The…

Molecular design of TiO2 for gigantic red shift via sublattice substitution.

Science.gov (United States)

Shao, Guosheng; Deng, Quanrong; Wan, Lin; Guo, Meilan; Xia, Xiaohong; Gao, Yun

2010-11-01

The effects of 3d transition metal doping in TiO2 phases have been simulated in detail. The results of modelling indicate that Mn has the biggest potential among 3d transition metals, for the reduction of energy gap and the introduction of effective intermediate bands to allow multi-band optical absorption. On the basis of theoretical formulation, we have incorporated considerable amount of Mn in nano-crystalline TiO2 materials. Mn doped samples demonstrate significant red shift in the optical absorption edge, with a secondary absorption edge corresponding to theoretically predicted intermediate bands/states. The gigantic red shift achievable in Mn-doped TiO2 is expected to extend the useful TiO2 functionalities well beyond the UV threshold via the optical absorption of both visible and infrared photon irradiance.

Resistance to sulfur poisoning of Ni-based alloy with coinage (IB) metals

International Nuclear Information System (INIS)

Xu, Xiaopei; Zhang, Yanxing; Yang, Zongxian

2015-01-01

Highlights: • The effects of IB metal dopants on the S poisoning features of Ni are analyzed. • IB metal dopants can modify the surface electronic structure of Ni. • IB metal dopants can increase the S tolerance of Ni at an optimized concentration. • Au is a preferred dopant to increase the resistance to sulfur poisoning of Ni. - Abstract: The poisoning effects of S atom on the (1 0 0), (1 1 0) and (1 1 1) metal surfaces of pure Ni and Ni-based alloy with IB (coinage) metals (Cu, Ag, Au) are systematically studied. The effects of IB metal dopants on the S poisoning features are analyzed combining the density functional theory (DFT) results with thermodynamics data using the ab initio atomistic thermodynamic method. It is found that introducing IB doping metals into Ni surface can shift the d-band center downward from the Fermi level and weaken the adsorption of S on the (1 0 0) and (1 1 0) surfaces, and the S tolerance ability increases in the order of Ni, Cu/Ni, Ag/Ni and Au/Ni. Nevertheless, on the (1 1 1) surface, the S tolerance ability increases in the order of Ag/Ni (or Cu/Ni), Ni, and Au/Ni. When we increase the coverage of the IB metal dopants, we found that not only Au, but Cu and Ag can increase its S tolerance. We therefore propose that alloying can increase its S tolerance and alloying with Au would be a better way to increase the resistance to sulfur poisoning of the Ni anode as compared with the pure Ni and the Ag- or, Cu-doped Ni materials.

Anomalous positive flatband voltage shifts in metal gate stacks containing rare-earth oxide capping layers

KAUST Repository

Caraveo-Frescas, J. A.; Hedhili, Mohamed N.; Wang, H.; Schwingenschlö gl, Udo; Alshareef, Husam N.

2012-01-01

measure a ∼350 mV negative shift with the Si overlayer present and a ∼110 mV positive shift with the Si overlayer removed. This effect is correlated to a positive change in the average electrostatic potential at the TaN/dielectric interface which

Photoemission studies of zinc-noble metal alloys: Zn--Cu, Zn--Ag, and Zn--Au films on Ru(001)

International Nuclear Information System (INIS)

Rodriguez, J.A.; Hrbek, J.

1993-01-01

Zn and the noble metals alloy when coadsorbed on Ru(001). The properties of Zn--Cu, Zn--Ag, and Zn--Au alloys have been studied using core- and valence-level photoemission and temperature programmed desorption. Alloy formation induces only small shifts (-0.2 to -0.3 eV) in the position of the Zn 2p, 3s, and 3d levels. In contrast, the core and valence levels of the noble metals show large shifts toward higher binding energy. For small amounts of Cu, Ag, and Au dissolved in Zn multilayers, the shifts in the core levels of the nobel metals follow the sequence: Cu(2p 3/2 ), 0.8 eV∼Ag(3d 5/2 ), 0.8 eV 7/2 ), 1.4 eV. The magnitude of the shift increases as the Pauling electronegativity of the noble metal increases. However, the sign of the shifts for the Cu(2p 3/2 ), Ag(3d 5/2 ), or Au(4f 7/2 ) levels is not directly determined by the direction of charge transfer within the corresponding Zn-noble metal bond

Doping and bond length contributions to Mn K-edge shift in La1 ...

Indian Academy of Sciences (India)

... corresponds to the shift in the center of gravity of the unoccupied Mn 4-band contributing to the Mn K-absorption edge region. This correspondence is then used to separate the doping and size contributions to the edge shift due to variation in the number of electrons in valence band and Mn-O bond lengths, respectively, ...

Ab initio surface core-level shifts and surface segregation energies

DEFF Research Database (Denmark)

Aldén, Magnus; Skriver, Hans Lomholt; Johansson, Börje

1993-01-01

We have calculated the surface core-level energy shifts of the 4d and 5d transition metals by means of local-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method. Final-state effects are included by treating the core-ionized atom as an impurity located in...

Fermi level pinning in metal/Al{sub 2}O{sub 3}/InGaAs gate stack after post metallization annealing

Energy Technology Data Exchange (ETDEWEB)

Winter, R.; Krylov, I.; Cytermann, C.; Eizenberg, M. [Department of Materials Science and Engineering, Technion—Israel Institute of Technology, Haifa 32000 (Israel); Tang, K.; Ahn, J.; McIntyre, P. C. [Department of Materials Science and Engineering, Stanford University, Stanford, California 94305 (United States)

2015-08-07

The effect of post metal deposition annealing on the effective work function in metal/Al{sub 2}O{sub 3}/InGaAs gate stacks was investigated. The effective work functions of different metal gates (Al, Au, and Pt) were measured. Flat band voltage shifts for these and other metals studied suggest that their Fermi levels become pinned after the post-metallization vacuum annealing. Moreover, there is a difference between the measured effective work functions of Al and Pt, and the reported vacuum work function of these metals after annealing. We propose that this phenomenon is caused by charging of indium and gallium induced traps at the annealed metal/Al{sub 2}O{sub 3} interface.

Do constructed wetlands remove metals or increase metal bioavailability?

Science.gov (United States)

Xu, Xiaoyu; Mills, Gary L

2018-07-15

The H-02 wetland was constructed to treat building process water and storm runoff water from the Tritium Processing Facility on the Department of Energy's Savannah River Site (Aiken, SC). Monthly monitoring of copper (Cu) and zinc (Zn) concentrations and water quality parameters in surface waters continued from 2014 to 2016. Metal speciation was modeled at each sampling occasion. Total Cu and Zn concentrations released to the effluent stream were below the NPDES limit, and the average removal efficiency was 65.9% for Cu and 71.1% for Zn. The metal-removal processes were found out to be seasonally regulated by sulfur cycling indicated by laboratory and model results. High temperature, adequate labile organic matter, and anaerobic conditions during the warm months (February to August) favored sulfate reduction that produced sulfide minerals to significantly remove metals. However, the dominant reaction in sulfur cycling shifted to sulfide oxidation during the cool months (September to next March). High concentrations of metal-organic complexes were observed, especially colloidal complexes of metal and fulvic acid (FA), demonstrating adsorption to organic matter became the primary process for metal removal. Meanwhile, the accumulation of metal-FA complexes in the wetland system will cause negative effects to the surrounding environment as they are biologically reactive, highly bioavailable, and can be easily taken up and transferred to ecosystems by trophic exchange. Copyright © 2018 Elsevier Ltd. All rights reserved.

Correction of echo shift in reconstruction processing for ultra-short TE pulse sequence

International Nuclear Information System (INIS)

Takizawa, Masahiro; Ootsuka, Takehiro; Abe, Takayuki; Takahashi, Tetsuhiko

2010-01-01

An ultra-short echo time (TE) pulse sequence is composed of a radial sampling that acquires echo signals radially in the K-space and a half-echo acquisition that acquires only half of the echo signal. The shift in the position of the echo signal (echo shift) caused by the timing errors in the gradient magnetic field pulses affects the image quality in the radial sampling with the half-echo acquisition. To improve image quality, we have developed a signal correction algorithm that detects and eliminates this echo shift during reconstruction by performing a pre-scan within 10 seconds. The results showed that image quality is improved under oblique and/or off-centering conditions that frequently cause image distortion due to hardware error. In conclusion, we have developed a robust ultra-short TE pulse sequence that allows wide latitude in the scan parameters, including oblique and off-centering conditions. (author)

Method of regulating magnetic field of magnetic pole center

International Nuclear Information System (INIS)

Watanabe, Masao; Yamada, Teruo; Kato, Norihiko; Toda, Yojiro; Kaneda, Yasumasa.

1978-01-01

Purpose: To provide the subject method comprising using a plurality of magnetic metal pieces having different thicknesses, regulating very easily symmetry of the field of the magnetic pole center depending upon the combination of said metal pieces, thereby obtaining a magnetic field of high precision. Method: The regulation of magnetic field at the central part of the magnetic field is not depending only upon processing of the center plug, axial movement of trim coil and ion source but by providing a magnetic metal piece such as an iron ring, primary higher harmonics of the field at the center of the magnetic field can be regulated simply while the position of the ion source slit is on the equipotential surface in the field. (Yoshihara, H.)

Optimization of metal-clad waveguide sensors

DEFF Research Database (Denmark)

Skivesen, N.; Horvath, R.; Pedersen, H.C.

2005-01-01

The present paper deals with the optimization of metal-clad waveguides for sensor applications to achieve high sensitivity for adlayer and refractive index measurements. By using the Fresnel reflection coefficients both the angular shift and the width of the resonances in the sensorgrams are taken...... into account. Our optimization shows that it is possible for metal-clad waveguides to achieve a sensitivity improvement of 600% compared to surface-plasmon-resonance sensors....

Special training of shift personnel

International Nuclear Information System (INIS)

Martin, H.D.

1981-01-01

The first step of on-the-job training is practical observation phase in an operating Nuclear Plant, where the participants are assigned to shift work. The simulator training for operating personnel, for key personnel and, to some extent, also for maintenance personnel and specialists give the practical feeling for Nuclear Power Plant behaviour during normal and abnormal conditions. During the commissioning phase of the own Nuclear Power Plant, which is the most important practical training, the participants are integrated into the commissioning staff and assisted during their process of practical learning by special instructors. The preparation for the licensing exams is vitally important for shift personnel and special courses are provided after the first non-nuclear trial operation of the plant. Personnel training also includes performance of programmes and material for retraining, training of instructors and assistance in building up special training programmes and material as well as training centers. (orig./RW)

NMR signature of evolution of ductile-to-brittle transition in bulk metallic glasses.

Science.gov (United States)

Yuan, C C; Xiang, J F; Xi, X K; Wang, W H

2011-12-02

The mechanical properties of monolithic metallic glasses depend on the structures at atomic or subnanometer scales, while a clear correlation between mechanical behavior and structures has not been well established in such amorphous materials. In this work, we find a clear correlation of (27)Al NMR isotropic shifts with a microalloying induced ductile-to-brittle transition at ambient temperature in bulk metallic glasses, which indicates that the (27)Al NMR isotropic shift can be regarded as a structural signature to characterize plasticity for this metallic glass system. The study provides a compelling approach for investigating and understanding the mechanical properties of metallic glasses from the point of view of electronic structure. © 2011 American Physical Society

Polyamorphism in metalic glass.

Energy Technology Data Exchange (ETDEWEB)

Sheng, H. W.; Liu, H. Z.; Cheng, Y. Q.; Wen, J.; Lee, P.L.; Luo, W.K.; Shastri, S.D.; Ma, E.; X-Ray Science Division; Johns Hopkins Univ.; Chinese Academy of Sciences

2007-03-01

A metal, or an alloy, can often exist in more than one crystal structure. The face-centered-cubic and body-centered-cubic forms of iron (or steel) are a familiar example of such polymorphism. When metallic materials are made in the amorphous form, is a parallel 'polyamorphism' possible? So far, polyamorphic phase transitions in the glassy state have been observed only in glasses involving directional and open (such as tetrahedral) coordination environments. Here, we report an in situ X-ray diffraction observation of a pressure-induced transition between two distinct amorphous polymorphs in a Ce{sub 55}Al{sub 45} metallic glass. The large density difference observed between the two polyamorphs is attributed to their different electronic and atomic structures, in particular the bond shortening revealed by ab initio modeling of the effects of f-electron delocalization. This discovery offers a new perspective of the amorphous state of metals, and has implications for understanding the structure, evolution and properties of metallic glasses and related liquids. Our work also opens a new avenue towards technologically useful amorphous alloys that are compositionally identical but with different thermodynamic, functional and rheological properties due to different bonding and structural characteristics.

Intermolecular dynamics studied by paramagnetic tagging

Energy Technology Data Exchange (ETDEWEB)

Xu Xingfu; Keizers, Peter H. J. [Leiden University, Institute of Chemistry (Netherlands); Reinle, Wolfgang; Hannemann, Frank; Bernhardt, Rita [Universitaet des Saarlandes, Naturwissenschaftlich-Technische Fakultaet III, Institut fuer Biochemie (Germany); Ubbink, Marcellus [Leiden University, Institute of Chemistry (Netherlands)], E-mail: m.ubbink@chem.leidenuniv.nl

2009-04-15

Yeast cytochrome c and bovine adrenodoxin form a dynamic electron transfer complex, which is a pure encounter complex. It is demonstrated that the dynamic nature of the interaction can readily be probed by using a rigid lanthanide tag attached to cytochrome c. The tag, Caged Lanthanide NMR Probe 5, induces pseudocontact shifts and residual dipolar couplings and does not perturb the binding interface. Due to the dynamics in the complex, residual dipolar couplings in adrenodoxin are very small. Simulation shows that cytochrome c needs to sample a large part of the surface of adrenodoxin to explain the small degree of alignment observed for adrenodoxin. The applied method provides a simple and straightforward way to observe dynamics in protein complexes or domain-domain mobility without the need for external alignment media.

Intermolecular dynamics studied by paramagnetic tagging

International Nuclear Information System (INIS)

Xu Xingfu; Keizers, Peter H. J.; Reinle, Wolfgang; Hannemann, Frank; Bernhardt, Rita; Ubbink, Marcellus

2009-01-01

Yeast cytochrome c and bovine adrenodoxin form a dynamic electron transfer complex, which is a pure encounter complex. It is demonstrated that the dynamic nature of the interaction can readily be probed by using a rigid lanthanide tag attached to cytochrome c. The tag, Caged Lanthanide NMR Probe 5, induces pseudocontact shifts and residual dipolar couplings and does not perturb the binding interface. Due to the dynamics in the complex, residual dipolar couplings in adrenodoxin are very small. Simulation shows that cytochrome c needs to sample a large part of the surface of adrenodoxin to explain the small degree of alignment observed for adrenodoxin. The applied method provides a simple and straightforward way to observe dynamics in protein complexes or domain-domain mobility without the need for external alignment media

Shift Colors

Science.gov (United States)

Publications & News Shift Colors Pages default Sign In NPC Logo Banner : Shift Colors Search Navy Personnel Command > Reference Library > Publications & News > Shift Colors Top Link Bar Navy Personnel Library Expand Reference Library Quick Launch Shift Colors Shift Colors Archives Mailing Address How to

Overnight shift work: factors contributing to diagnostic discrepancies.

Science.gov (United States)

Hanna, Tarek N; Loehfelm, Thomas; Khosa, Faisal; Rohatgi, Saurabh; Johnson, Jamlik-Omari

2016-02-01

The aims of the study are to identify factors contributing to preliminary interpretive discrepancies on overnight radiology resident shifts and apply this data in the context of known literature to draw parallels to attending overnight shift work schedules. Residents in one university-based training program provided preliminary interpretations of 18,488 overnight (11 pm–8 am) studies at a level 1 trauma center between July 1, 2013 and December 31, 2014. As part of their normal workflow and feedback, attendings scored the reports as major discrepancy, minor discrepancy, agree, and agree--good job. We retrospectively obtained the preliminary interpretation scores for each study. Total relative value units (RVUs) per shift were calculated as an indicator of overnight workload. The dataset was supplemented with information on trainee level, number of consecutive nights on night float, hour, modality, and per-shift RVU. The data were analyzed with proportional logistic regression and Fisher's exact test. There were 233 major discrepancies (1.26 %). Trainee level (senior vs. junior residents; 1.08 vs. 1.38 %; p performance. Increased workload affected more junior residents' performance, with R3 residents performing significantly worse on busier nights. Hour of the night was not significantly associated with performance, but there was a trend toward best performance at 2 am, with subsequent decreased accuracy throughout the remaining shift hours. Improved performance occurred after the first six night float shifts, presumably as residents acclimated to a night schedule. As overnight shift work schedules increase in popularity for residents and attendings, focused attention to factors impacting interpretative accuracy is warranted.

Determination of metal balance shift induced in small fresh water fish by X-ray irradiation using PIXE analysis

International Nuclear Information System (INIS)

Yukawa, M.; Aoki, K.; Iso, H.; Kodama, K.; Imaseki, H.; Ishikawa, Y.

2005-01-01

In the environmental pollution studies, it is very important to detect not only pollutants but also changes induced in organisms in the environment with various environmental stresses such as heavy metal toxicity radiation and agricultural chemicals. In the latter, monitoring is carried out using biological indicators to find out the changes, which have wide spectra from visible like deformity of the body to invisible such as changes in some enzyme activities. Changes of the balance of essential elements could occur in organisms to deal with the stresses. If we detect an elemental balance shift, we may see the environmental pollution in its early stages. Moreover, in the actual environment, combined effects, additive or reductive with coexistent elements or other stresses, is an important subject for investigation. Therefore, measurement of many elements in the biological indicator's simultaneously and determination of the distribution in the organisms are useful in clarifying the action of pollutants at sublethal levels. A small fresh water fish, Medaka can be used as one of the biological-indicators for determination of water quality. In the National Institute of Radiological Sciences (NIRS), an inbred strain of Medaka Orizias laptipes was established and has been maintained for the research purposes. Since the genetic background of inbred animals is almost uniform, the individual deviation among animals is very small. This characteristic is very useful to investigate the physiological effects of environmental stresses. We have continued to investigate the balance shift of essential elements induced in the bodies of Medaka by several stresses. In this paper, elemental content in various organs of the X-ray irradiated fish determined by PIXE method are reported in comparison with that of the control fish to observe the effect of the X-rays. Body size of Medaka is about 3 cm long, and the internal organs are very small (about l mm on average). PIXE is the most

Effect of Strain on the Reactivity of Metal Surfaces

DEFF Research Database (Denmark)

Mavrikakis, Manos; Hammer, Bjørk; Nørskov, Jens Kehlet

1998-01-01

Self-consistent density functional calculations for the adsorption of O and CO, and the dissociation of CO on strained and unstrained Ru(0001) surfaces are used to show how strained metal surfaces have chemical properties that are significantly different from those of unstrained surfaces. Surface...... reactivity increases with lattice expansion, following a concurrent up-shift of the metal d states. Consequences for the catalytic activity of thin metal overlayers are discussed....

Orientation dependence of the dislocation microstructure in compressed body-centered cubic molybdenum

International Nuclear Information System (INIS)

Wang, S.; Wang, M.P.; Chen, C.; Xiao, Z.; Jia, Y.L.; Li, Z.; Wang, Z.X.

2014-01-01

The orientation dependence of the deformation microstructure has been investigated in commercial pure molybdenum. After deformation, the dislocation boundaries of compressed molybdenum can be classified, similar to that in face-centered cubic metals, into three types: dislocation cells (Type 2), and extended planar boundaries parallel to (Type 1) or not parallel to (Type 3) a (110) trace. However, it shows a reciprocal relationship between face-centered cubic metals and body-centered cubic metals on the orientation dependence of the deformation microstructure. The higher the strain, the finer the microstructure is and the smaller the inclination angle between extended planar boundaries and the compression axis is. - Highlights: • A reciprocal relationship between FCC metals and BCC metals is confirmed. • The dislocation boundaries can be classified into three types in compressed Mo. • The dislocation characteristic of different dislocation boundaries is different

Lanthanide shift reagents, binding, shift mechanisms and exchange

International Nuclear Information System (INIS)

Boer, J.W.M. de

1977-01-01

Paramagnetic lanthanide shift reagents, when added to a solution of a substrate, induce shifts in the nuclear magnetic resonance (NMR) spectrum of the substrate molecules. The induced shifts contain information about the structure of the shift reagent substrate complex. The structural information, however, may be difficult to extract because of the following effects: (1) different complexes between shift reagent and substrate may be present in solution, e.g. 1:1 and 1:2 complexes, and the shift observed is a weighed average of the shifts of the substrate nuclei in the different complexes; (2) the Fermi contact interaction, arising from the spin density at the nucleus, contributes to the induced shift; (3) chemical exchange effects may complicate the NMR spectrum. In this thesis, the results of an investigation into the influence of these effects on the NMR spectra of solutions containing a substrate and LSR are presented. The equations describing the pseudo contact and the Fermi contact shift are derived. In addition, it is shown how the modified Bloch equations describing the effect of the chemical exchange processes occurring in the systems studied can be reduced to the familiar equations for a two-site exchange case. The binding of mono- and bifunctional ethers to the shift reagent are reported. An analysis of the induced shifts is given. Finally, the results of the experiments performed to study the exchange behavior of dimethoxyethane and heptafluorodimethyloctanedionato ligands are presented

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Energy Technology Data Exchange (ETDEWEB)

Mann, Gregory W., E-mail: gmann@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Mesosphere, Inc., San Francisco, California 94105 (United States); Lee, Kyuho, E-mail: kyuholee@lbl.gov [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Synopsys, Inc., Mountain View, California 94043 (United States); Cococcioni, Matteo, E-mail: matteo.cococcioni@epfl.ch [Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne (Switzerland); Smit, Berend, E-mail: Berend-Smit@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion (Switzerland); Neaton, Jeffrey B., E-mail: jbneaton@lbl.gov [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States)

2016-05-07

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO{sub 2}-MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO{sub 2} binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

International Nuclear Information System (INIS)

Mann, Gregory W.; Lee, Kyuho; Cococcioni, Matteo; Smit, Berend; Neaton, Jeffrey B.

2016-01-01

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO 2 -MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO 2 binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

Tilt shift determinations with spatial-carrier phase-shift method in temporal phase-shift interferometry

International Nuclear Information System (INIS)

Liu, Qian; Wang, Yang; He, Jianguo; Ji, Fang; Wang, Baorui

2014-01-01

An algorithm is proposed to deal with tilt-shift errors in temporal phase-shift interferometry (PSI). In the algorithm, the tilt shifts are detected with the spatial-carrier phase-shift (SCPS) method and then the tilt shifts are applied as priori information to the least-squares fittings of phase retrieval. The algorithm combines the best features of the SCPS and the temporal PSI. The algorithm could be applied to interferograms of arbitrary aperture without data extrapolation for the Fourier transform is not involved. Simulations and experiments demonstrate the effectiveness of the algorithm. The statistics of simulation results show a satisfied accuracy in detecting tilt-shift errors. Comparisons of the measurements with and without environmental vibration show that the proposed algorithm could compensate tilt-shift errors and retrieve wavefront phase accurately. The algorithm provides an approach to retrieve wavefront phase for the temporal PSI in vibrating environment. (paper)

Center for Hydrogen Storage.

Science.gov (United States)

2013-06-01

The main goals of this project were to (1) Establish a Center for Hydrogen Storage Research at Delaware State University for the preparation and characterization of selected complex metal hydrides and the determination their suitability for hydrogen ...

Transition metal nuclear magnetic resonance

International Nuclear Information System (INIS)

Pregosin, P.S.

1991-01-01

Transition metal NMR spectroscopy has progressed enormously in recent years. New methods, and specifically solid-state methods and new pulse sequences, have allowed access to data from nuclei with relatively low receptivities with the result that chemists have begun to consider old and new problems, previously unapproachable. Moreover, theory, computational science in particular, now permits the calculation of not just 13 C, 15 N and other light nuclei chemical shifts, but heavy main-group element and transition metals as well. These two points, combined with increasing access to high field pulsed spectrometer has produced a wealth of new data on the NMR transition metals. A new series of articles concerned with measuring, understanding and using the nuclear magnetic resonance spectra of the metals of Group 3-12 is presented. (author)

Tunable plasmon resonances in anisotropic metal nanostructures

Science.gov (United States)

Penninkhof, J. J.

2006-09-01

Coherent oscillations of free electrons in a metal, localized in a small volume or at an interface between a metal and a dielectric medium, have attracted a lot of attention in the past decades. These so-called surface plasmons have special optical properties that can be used in many applications ranging from optoelectronics to sensing of small quantities of molecules. One of the key issues is that electromagnetic energy can be confined to a relatively small volume close to the metal surface. This field enhancement and the resonance frequency strongly depend on the shape and size of the metal structures. In this thesis, several fabrication methods to create these metal structures on the nanometer to micrometer scale are presented. The optical properties are studied with a special emphasis on the effect of shape anisotropy. Self-assembled 2D colloidal crystals are used as mask to fabricate arrays of metal triangles on a substrate. One of the limitations of this nanosphere lithography technique is that the size of the holes in the colloidal mask (through which the metal is evaporated) is determined by the size of the colloids in the mask. The masks, however, can be modified by use of MeV ion beams and/or wet-chemical growth of a thin layer of silica, resulting in a reduced hole size. Arbitrary symmetry and spacing can be obtained by use of optical tweezers and angle-resolved metal deposition. In contrast to pure metals, amorphous materials like silica are known to show anisotropic plastic deformation at constant volume when subject to MeV ion irradiation. Gold cores embedded in a silica matrix, however, show an elongation along the direction of the ion beam, whereas silver cores rather disintegrate. Silver nanocrystals in an ion-exchanged soda-lime glass redistribute themselves in arrays along the ion beam direction. The optical extinction becomes polarization-dependent, with red- and blue-shifts of the plasmon resonances for polarizations longitudinal and transverse

Reactions of laser-ablated Co, Rh, and Ir with CO: Infrared spectra and density functional calculations of the metal carbonyl molecules, cations and anions in solid neon

International Nuclear Information System (INIS)

Zhou, M.; Andrews, L.

1999-01-01

Laser ablation produces metal atoms, cations, and electrons for reaction with CO during condensation in excess neon at 4 K. Infrared spectra are observed for the metal carbonyls, cations, and anions, which are identified from isotopic shifts ( 13 CO, C 18 O) and splittings using mixed isotopic precursors. Density functional calculations with pseudopotentials for Rh and Ir predict the observed carbonyl stretching frequencies within 1--2%. This characterization of the simple RhCO + , RhCO, and RhCO - (and Ir) species over a 350 cm -1 range provides a scale for comparison of larger catalytically active Rh and Ir carbonyl complexes in solution and on surfaces to estimate charge on the metal center. This work provides the first spectroscopic characterization of Rh and Ir carbonyl cations and anions except for the stable tetracarbonyl anions in solution

From Reified Abstractions to Situated Contexts: Feminist Jurisprudence, Paradigm Shift and Legal Change

OpenAIRE

Petoussi, Vassiliki Jr.

1998-01-01

This study addresses the extent to which feminist jurisprudence literature has developed the potential to initiate a legal paradigm shift leading to legal and consequent social change that would alleviate gender inequality. Drawing upon Kuhn's (1970) and Stacey and Thorne's (1985) arguments, I theorized that for a paradigm shift centered upon women and women's experiences to occur, feminist jurisprudence, particularly second- and third-phase feminist jurisprudence, needs to be incorporated i...

An inverse-scattering approach to the physics of transition metals ...

African Journals Online (AJOL)

A method is developed for the deduction of a transition metal ion potential from a knowledge of the phase-shift. The method used is based the distorted plane – wave scattering approximation for the deduction of non singular potentials from scattering phase shifts in an inverse scattering approach. The resulting electron ...

Fluorescence spectral shift of QD films with electron injection: Dependence on counterion proximity

Science.gov (United States)

Lu, Meilin; Li, Bo; Zhang, Yaxin; Liu, Weilong; Yang, Yanqiang; Wang, Yuxiao; Yang, Qingxin

2017-05-01

Due to the promising application of quantum dot (QD) films in solar cells, LEDs and environmental detectors, the fluorescence of charged QD films has achieved much attention during recent years. In this work, we observe the spectral shift of photoluminescence (PL) in charged CdSe/ZnS QD films controlled by electrochemical potential. The spectral center under negative bias changes from red-shift to blue-shift while introducing smaller inorganic counterions (potassium ions) into the electrolyte. This repeatable effect is attributed to the enhanced electron injection with smaller cations and the electronic perturbations of QD luminescence by these excess charges.

Cavity Attenuated Phase Shift (CAPS) Monitor Instrument Handbook

Energy Technology Data Exchange (ETDEWEB)

Sedlacek, Arthur J. [Brookhaven National Lab. (BNL), Upton, NY (United States)

2016-04-01

The CAPS PMex monitor is a cavity attenuated phase shift extinction instrument. It operates as an optical extinction spectrometer, using a visible-light-emitting diode (LED) as the light source, a sample cell incorporating two high-reflectivity mirrors centered at the wavelength of the LED, and a vacuum photodiode detector. Its efficacy is based on the fact that aerosols are broadband scatterers and absorbers of light.

Spin-filter effect in normal metal/ferromagnetic insulator/normal metal/superconductor structures

International Nuclear Information System (INIS)

Li, Hong; Yang, Wei; Yang, Xinjian; Qin, Minghui; Guo, Jianqin

2007-01-01

Taking into account the thickness of the ferromagnetic insulator, the spin-filter effect in normal metal/ferromagnetic insulator/normal metal/superconductor (NM/FI/NM/SC) junctions is studied based on the Blonder-Tinkham-Klapwijk (BTK) theory. It is shown that a spin-dependent energy shift during the tunneling process induces splitting of the subgap resonance peaks. The spin polarization due to the spin-filter effect of the FI causes an imbalance of the peaks heights and can enhance the Zeeman splitting of the gap peaks caused by an applied magnetic field. The spin-filter effect has no contribution to the proximity-effect-induced superconductivity in NM interlayer

Application of the Fenske-Hall molecular orbital method to the calculation of 11B NMR chemical shifts. Antipodal substituent effects in deltahedral clusters

International Nuclear Information System (INIS)

Fehlner, T.P.; Czech, P.T.; Fenske, R.F.

1990-01-01

Utilizing Fenske-Hall wave functions and eigenvalues combined with the Ramsey sum over states (SOS) approximation, it is demonstrated that the sign and magnitude of the paramagnetic contribution to the shielding correlates well with the observed 11 B chemical shifts of a substantial variety of boron- and metal-containing compounds. Analysis of the molecular orbital (MO) contributions in the SOS approximation leads to an explanation of the large downfield shifts associated with metal-rich metallaboranes. A similar analysis demonstrates the importance of selected cluster occupied and unoccupied MO's in explaining both exo-cage substituent effects in which the antipodal boron resonance is shifted upfield and endo-cage substituent effects (interchange of isolobal fragments within the cage framework) in which the antipodal boron resonance is shifted downfield. Exo- and endo-cage substitution perturbs these MO's in an understandable fashion, leading to an internally consistent explanation of the observed chemical shift changes. 36 refs., 8 figs., 4 tabs

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Energy Technology Data Exchange (ETDEWEB)

Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Boykin, Timothy [Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)

2014-03-28

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

International Nuclear Information System (INIS)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard; Boykin, Timothy

2014-01-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Science.gov (United States)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

2014-03-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

Reactivity of Dinitrogen Bound to Mid- and Late-Transition-Metal Centers

NARCIS (Netherlands)

Khoenkhoen, N.; de Bruin, B.; Reek, J.N.H.; Dzik, W.I.

2015-01-01

This review presents a comprehensive overview of the reactions of N-2 within the coordination sphere of transition metals of groups 6 to 9. Many of these metals mediate the reaction of N-2 with protons under reductive conditions, which can lead to the (catalytic) formation of ammonia or hydrazine,

Selective recognition by novel calix system: ICT based chemosensor for metal ions

Energy Technology Data Exchange (ETDEWEB)

Bhatt, Keyur D.; Makwana, Bharat A.; Vyas, Disha J.; Mishra, Divya R.; Jain, Vinod K., E-mail: drvkjain@hotmail.com

2014-02-15

A new calix[4]pyrrole derivative bearing four dansyl groups through hydroxyl groups has been synthesized and duly characterized by FT-IR, NMR and ESI-MS. Tetra dansylated calix[4]pyrrole (TDCP) shows selective behavior for U(VI), Th(IV) and Fe(III) ions among all other metal ions, e.g. Li(I), Na(I), K(I), Ca(II), Ni(II), Cd(II), Cu(II), Zn(II), Pb(II), Hg(II) and Ag(I), in the absorption spectra as well as in the emission spectra. The absorption spectra show a bathochromic shift while the emission spectra along with red-shift exhibit quenching for U(VI), Th(IV) and Fe(III) ions. The binding constants, stoichiometry and quantum yields have been determined. The mechanism of quenching by Stern–Vohmer equation has also been discussed. -- highlights: • A new selective turn-off fluorescent sensor i.e. tetra dansylated calix[4]pyrrole (TDCP) was synthesized and characterized. • The sensor shows selective behavior for U(VI), Th(IV) and Fe(III) ions among various other metal ions. • The absorption spectra show a bathochromic shift while the emission spectra along with red-shift exhibit quenching for U(VI), Th(IV) and Fe(III) ions. • The sensor binds metal ions in 1:1 stoichiometry with good binding constant.

Selective recognition by novel calix system: ICT based chemosensor for metal ions

International Nuclear Information System (INIS)

Bhatt, Keyur D.; Makwana, Bharat A.; Vyas, Disha J.; Mishra, Divya R.; Jain, Vinod K.

2014-01-01

A new calix[4]pyrrole derivative bearing four dansyl groups through hydroxyl groups has been synthesized and duly characterized by FT-IR, NMR and ESI-MS. Tetra dansylated calix[4]pyrrole (TDCP) shows selective behavior for U(VI), Th(IV) and Fe(III) ions among all other metal ions, e.g. Li(I), Na(I), K(I), Ca(II), Ni(II), Cd(II), Cu(II), Zn(II), Pb(II), Hg(II) and Ag(I), in the absorption spectra as well as in the emission spectra. The absorption spectra show a bathochromic shift while the emission spectra along with red-shift exhibit quenching for U(VI), Th(IV) and Fe(III) ions. The binding constants, stoichiometry and quantum yields have been determined. The mechanism of quenching by Stern–Vohmer equation has also been discussed. -- highlights: • A new selective turn-off fluorescent sensor i.e. tetra dansylated calix[4]pyrrole (TDCP) was synthesized and characterized. • The sensor shows selective behavior for U(VI), Th(IV) and Fe(III) ions among various other metal ions. • The absorption spectra show a bathochromic shift while the emission spectra along with red-shift exhibit quenching for U(VI), Th(IV) and Fe(III) ions. • The sensor binds metal ions in 1:1 stoichiometry with good binding constant

Core level shifts in group IV semiconductors and semimetals

International Nuclear Information System (INIS)

Yin, S.; Tosatti, E.

1981-08-01

We calculate the core level binding energy shift from the isolated atom to the crystalline solid, for group IV elemental semiconductors. This is done by simple extension of Johansson and Martensson's scheme for metals. We show that the core level energy in a nonmetal must be measured by the photo absorption (''core exciton'') threshold rather than by photo emission. As a byproduct, a simple scheme is also devised to evaluate impurity heats of solutions in semiconductors. (author)

Benchmark physics tests in the metallic-fuelled assembly ZPPR-15

International Nuclear Information System (INIS)

McFarlane, H.F.; Brumbach, S.B.; Carpenter, S.G.; Collins, P.J.

1987-01-01

In the last two years a shift in emphasis to inherent safety and economic competitiveness has led to a resurgence in US interest in metallic-alloy fuels for LMRs. Argonne National Laboratory initiated an extensive testing program for metallic-fuelled LMR technology that has included benchmark physics as one component. The tests done in the ZPPR-15 Program produced the first physics results in over 20 years for a metal-composition LMR core

Nurse Knowledge Exchange Plus: Human-Centered Implementation for Spread and Sustainability.

Science.gov (United States)

Lin, Mike; Heisler, Scott; Fahey, Linda; McGinnis, Juli; Whiffen, Teri L

2015-07-01

Kaiser Permanente implemented a new model of nursing communication at shift change-in the bedside nursing report known as the Nurse Knowledge Exchange (NKE) in 2004-but noted variations in its spread and sustainability across medical centers five years later. The six core elements of NKEplus were as follows: team rounding in the last hour before shift changes, pre-shift patient assignments that limit the number of departing nurses at shift change, unit support for uninterrupted bedside reporting, standardization for report and safety check formats, and collaboration with patients to update in-room care boards. In January 2011 Kaiser Permanente Southern California (KPSC; Pasadena) began implementing NKEplus in 125 nursing units across 14 hospitals, with the use of human-centered design principles: creating shared understanding of the need for change, minimum specifications, and customization by frontline staff. Champion teams on each nursing unit designed and pilot tested unit-specific versions of NKEplus for four to eight weeks. Implementation occurred in waves and proceeded from medical/surgical units to specialty units. Traditional performance improvement strategies of accountability, measurement, and management were also applied. By the end of 2012, 100% of the 64 medical/surgical units and 47 (77.0%) of the 61 specialty units in KPSC medical centers implemented NKEplus-as had all but 1 of the specialty units by May 2013. The mean KPSC score on the NKEplus nursing behavior bundle improved from 65.9% in 2010 to 71.3% in the first quarter of 2014. The mean KPSC Hospital Consumer Assessment of Healthcare Providers and Systems (HCAHPS) score for nurse communication improved from 73.1% in 2010 to 76.4% in the first quarter of 2014 (p < . 001). Human-centered implementation appeared to help spread a new model of nursing handoffs and change the culture of professional nursing practice related to shift change.

Big 'Q' in the nuclear industry: A shift in perspective

International Nuclear Information System (INIS)

Paschall, C.C.

1991-01-01

The nuclear industry's shift toward total quality management, renewed emphasis on stating requirements and achieving consistent performance, is the subject of this paper. The impact of total quality management centers on three outward-focused areas: refined skills, performance, and process management. Process management requires a total change in organizational philosophy, policies, and management practice

Synthesis and electrochemical study of iron, chromium and tungsten aminocarbenes: Role of ligand structure and central metal nature

Energy Technology Data Exchange (ETDEWEB)

Hoskovcova, Irena [Department of Inorganic Chemistry, Institute of Chemical Technology, Technicka 5, 166 28 Prague 6 (Czech Republic); Rohacova, Jana; Dvorak, Dalimil; Tobrman, Tomas [Department of Organic Chemistry, Institute of Chemical Technology, Technicka 5, 166 28 Prague 6 (Czech Republic); Zalis, Stanislav [J. Heyrovsky Institute of Physical Chemistry, Academy of Science of the Czech Republic, Dolejskova 3, 182 23 Prague 8 (Czech Republic); Zverinova, Radka [Department of Inorganic Chemistry, Institute of Chemical Technology, Technicka 5, 166 28 Prague 6 (Czech Republic); J. Heyrovsky Institute of Physical Chemistry, Academy of Science of the Czech Republic, Dolejskova 3, 182 23 Prague 8 (Czech Republic); Ludvik, Jiri, E-mail: jiri.ludvik@jh-inst.cas.c [J. Heyrovsky Institute of Physical Chemistry, Academy of Science of the Czech Republic, Dolejskova 3, 182 23 Prague 8 (Czech Republic)

2010-11-30

Several series of Fischer-type aminocarbene complexes with central Fe, Cr or W atoms and with various carbene substitution were synthesized and electrochemically investigated by dc-polarography and cyclic voltammetry. The shifts and changes of reduction and oxidation potentials were evaluated using the linear free energy relationship (LFER) approach with respect to (a) the type of coordination, (b) the substitution on the carbene ligand and (c) the nature of the central metal atom. The analysis of measured data confirms that the reduction center is localized on the carbene moiety and is strongly influenced by both electronic and sterical properties of its substituents. The oxidation proceeds on the metal and depends mainly on its nature and on the {pi}-acidity of the ligands. Electrochemistry thus represents an important experimental approach to the description and understanding of the molecular electronic structure and redox properties. Experimental results are supported by DFT calculation of HOMO and LUMO orbitals shape and composition.

Infrared Spectroscopy of Metal Ion Complexes: Models for Metal Ligand Interactions and Solvation

Science.gov (United States)

Duncan, Michael

2006-03-01

Weakly bound complexes of the form M^+-Lx (M=Fe, Ni, Co, etc.; L=CO2, C2H2, H2O, benzene, N2) are prepared in supersonic molecular beams by laser vaporization in a pulsed-nozzle cluster source. These species are mass analyzed and size-selected in a reflectron time-of-flight mass spectrometer. Clusters are photodissociated at infrared wavelengths with a Nd:YAG pumped infrared optical parametric oscillator/amplifier (OPO/OPA) laser or with a tunable infrared free-electron laser. M^+-(CO2)x complexes absorb near the free CO2 asymmetric stretch near 2349 cm-1 but with an interesting size dependent variation in the resonances. Small clusters have blue-shifted resonances, while larger complexes have additional bands due to surface CO2 molecules not attached to the metal. M^+(C2H2)n complexes absorb near the C-H stretches in acetylene, but resonances in metal complexes are red-shifted with repect to the isolated molecule. Ni^+ and Co^+ complexes with acetylene undergo intracluster cyclization reactions to form cyclobutadiene. Transition metal water complexes are studied in the O-H stretch region, and partial rotational structure can be measured. M^+(benzene) and M^+(benzene)2 ions (M=V, Ti, Al) represent half-sandwich and sandwich species, whose spectra are measured near the free benzene modes. These new IR spectra and their assignments will be discussed as well as other new IR spectra for similar complexes.

The large second-harmonic generation of LiCs{sub 2}PO{sub 4} is caused by the metal-cation-centered groups

Energy Technology Data Exchange (ETDEWEB)

Cheng, Xiyue; Guo, Guo-Cong; Hong, Maochun; Deng, Shuiquan [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou (China); Whangbo, Myung-Hwan [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou (China); Department of Chemistry, North Carolina State University, Raleigh, NC (United States)

2018-04-03

We evaluated the individual atom contributions to the second harmonic generation (SHG) coefficients of LiCs{sub 2}PO{sub 4} (LCPO) by introducing the partial response functionals on the basis of first principles calculations. The SHG response of LCPO is dominated by the metal-cation-centered groups CsO{sub 6} and LiO{sub 4}, not by the nonmetal-cation-centered groups PO{sub 4} expected from the existing models and theories. The SHG coefficients of LCPO are determined mainly by the occupied orbitals O 2p and Cs 5p as well as by the unoccupied orbitals Cs 5d and Li 2p. For the SHG response of a material, the polarizable atomic orbitals of the occupied and the unoccupied states are both important. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Economizer Based Data Center Liquid Cooling with Advanced Metal Interfaces

Energy Technology Data Exchange (ETDEWEB)

Timothy Chainer

2012-11-30

A new chiller-less data center liquid cooling system utilizing the outside air environment has been shown to achieve up to 90% reduction in cooling energy compared to traditional chiller based data center cooling systems. The system removes heat from Volume servers inside a Sealed Rack and transports the heat using a liquid loop to an Outdoor Heat Exchanger which rejects the heat to the outdoor ambient environment. The servers in the rack are cooled using a hybrid cooling system by removing the majority of the heat generated by the processors and memory by direct thermal conduction using coldplates and the heat generated by the remaining components using forced air convection to an air- to- liquid heat exchanger inside the Sealed Rack. The anticipated benefits of such energy-centric configurations are significant energy savings at the data center level. When compared to a traditional 10 MW data center, which typically uses 25% of its total data center energy consumption for cooling this technology could potentially enable a cost savings of up to $800,000-$2,200,000/year (assuming electricity costs of 4 to 11 cents per kilowatt-hour) through the reduction in electrical energy usage.

Expectancy violation in physics and mathematics classes in a student-centered classroom

Science.gov (United States)

Alvarado, Carolina; Dominguez, Angeles; Rodriguez, Ruth; Zavala, Genaro

2012-02-01

This report analyzes the results of the implementation at a large private Mexican university of the Pedagogical Expectancy Violation Assessment (PEVA), developed by Gaffney, Gaffney and Beichner [1]. The PEVA was designed to evaluate shifts of the first student's expectations due to the initial orientation and experiences in the classroom. The data was collected at the Student-Centered Learning (ACE) classroom, based on the Student Centered Active Learning Environment for Undergraduate Programs (SCALE-UP) classroom. Three professors participated with their groups during the first semester they implemented their courses in this environment. Participants were enrolled either in a Pre-Calculus, Differential Equations, or Electricity and Magnetism course. The results indicate shifts in students' expectations during the semester and reveals differences in shifts among the different courses.

Red-shifting and blue-shifting OH groups on metal oxide surfaces - towards a unified picture.

Science.gov (United States)

Kebede, Getachew G; Mitev, Pavlin D; Briels, Wim J; Hermansson, Kersti

2018-05-09

We analyse the OH vibrational signatures of 56 structurally unique water molecules and 34 structurally unique hydroxide ions in thin water films on MgO(001) and CaO(001), using DFT-generated anharmonic potential energy surfaces. We find that the OH stretching frequencies of intact water molecules on the surface are always downshifted with respect to the gas-phase species while the OH- groups are either upshifted or downshifted. Despite these differences, the main characteristics of the frequency shifts for all three types of surface OH groups (OHw, OsH and OHf) can be accounted for by one unified expression involving the in situ electric field from the surrounding environment, and the gas-phase molecular properties of the vibrating species (H2O or OH-). The origin behind the different red- and blueshift behaviour can be traced back to the fact that the molecular dipole moment of a gas-phase water molecule increases when an OH bond is stretched, but the opposite is true for the hydroxide ion. We propose that familiarity with the relations presented here will help surface scientists in the interpretation of vibrational OH spectra for thin water films on ionic crystal surfaces.

Deformed metals - structure, recrystallisation and strength

DEFF Research Database (Denmark)

Hansen, Niels; Juul Jensen, Dorte

2011-01-01

It is shown how new discoveries and advanced experimental techniques in the last 25 years have led to paradigm shifts in the analysis of deformation and annealing structures of metals and in the way the strength of deformed samples is related to structural parameters. This is described in three...

Pd based ultrathin membranes for the tritiated water gas shift reaction in the ITER breeder recovery system

International Nuclear Information System (INIS)

Tosti, S.; Bettinali, L.; Violante, V.; Basile, A.; Chiappetta, M.; Criscuoli, A.; Drioli, E.; Rizzelo, C.

1998-01-01

A mathematical model of a catalytic membrane reactor (CMR) for the water gas shift reaction has been carried out. Based on the model, a new closed loop process for the tritium removal system for the ITER test module of helium cooled pebble bed blanket concept has been studied. A CMR is the main equipment of the proposed process. The main advantages of the closed loop process are related to the absence of secondary wastes, low tritium inventories, moderate operating temperatures and pressures, low dilution of the stream to be processed by isotopic separation. As permeating membranes in the CMR ultra-thin metallic membranes of Pd and PdAg (50-70 μm thick) have been studied. A ceramic porous tube, containing the catalyst in the lumen, has been put in the metallic tube to obtain the CMR for the water gas shifting. Experimental tests, carried out both on ultra-thin membranes and CMRs for the water gas shift reaction, confirmed the behavior studied by the theoretical model and showed a long live of the membrane. (authors)

Spin-filtering effect and proximity effect in normal metal/ferromagnetic insulator/normal metal/superconductor junctions

International Nuclear Information System (INIS)

Li Hong; Yang Wei; Yang Xinjian; Qin Minghui; Xu Yihong

2007-01-01

Taking into account the thickness of the ferromagnetic insulator (FI), the spin-filtering effect and proximity effect in normal metal/ferromagnetic insulator/normal metal/superconductor (NM/FI/NM/SC) junctions are studied based on an extended Blonder-Tinkham-Klapwijk (BTK) theory. It is shown that a spin-dependent energy shift during the tunneling process induces splitting of the sub-energy gap conductance peaks and the spin polarization in the ferromagnetic insulator causes an imbalance of the peak heights. Different from the ferromagnet the spin-filtering effect of the FI cannot cause the reversion of the normalized conductance in NM/FI/NM/SC junctions

Tailored plasmon-induced transparency in attenuated total reflection response in a metal-insulator-metal structure.

Science.gov (United States)

Matsunaga, Kouki; Hirai, Yusuke; Neo, Yoichiro; Matsumoto, Takahiro; Tomita, Makoto

2017-12-19

We demonstrated tailored plasmon-induced transparency (PIT) in a metal (Au)-insulator (SiO 2 )-metal (Ag) (MIM) structure, where the Fano interference between the MIM waveguide mode and the surface plasmon polariton (SPP) resonance mode induced a transparency window in an otherwise opaque wavenumber (k) region. A series of structures with different thicknesses of the Ag layer were prepared and the attenuated total reflection (ATR) response was examined. The height and width of the transparency window, as well as the relevant k-domain dispersion, were controlled by adjusting the Ag layer thickness. To confirm the dependency of PIT on Ag layer thickness, we performed numerical calculations to determine the electric field amplitude inside the layers. The steep k-domain dispersion in the transparency window is capable of creating a lateral beam shift known as the Goos-Hänchen shift, for optical device and sensor applications. We also discuss the Fano interference profiles in a ω - k two-dimensional domain on the basis of Akaike information criteria.

ORIGIN: Metal Creation and Evolution from the Cosmic Dawn

DEFF Research Database (Denmark)

Herder, J. W. den; Piro, L.; Ohashi, T.

2011-01-01

, and beyond. The mission will answer questions such as: When were the first metals created? How does the cosmic metal content evolve? Where do most of the metals reside in the Universe? What is the role of metals in structure formation and evolution? To reach out to the early Universe ORIGIN will use Gamma......ORIGIN is a proposal for the M3 mission call of ESA aimed at the study of metal creation from the epoch of cosmic dawn. Using high-spectral resolution in the soft X-ray band, ORIGIN will be able to identify the physical conditions of all abundant elements between C and Ni to red-shifts of z=10...

47,49Ti NMR: hyperfine interactions in oxides and metals.

Science.gov (United States)

Bastow, T J; Gibson, M A; Forwood, C T

1998-10-01

A 47,49Ti NMR characterisation is given of various polymorphs of TiO2 (anatase, rutile and brookite), Ti2O3, perovskites CaTiO3 and BaTiO3, FeTiO3, TiB2, titanium metal, the titanium aluminides Ti3Al, TiAl, TiAl2, TiAl3, and TiAg. Values of chemical or Knight shift, nuclear quadrupole coupling constant and asymmetry parameter were derived from the (1/2, -1/2) powder lineshapes. For TiB2, titanium metal, TiAl, and TiAl3, where +/- (1/2, 3/2), and higher satellite transitions were observed, a value for the axial component of the Knight shift was obtained.

MgNiO-based metal-semiconductor- metal ultraviolet photodetector

International Nuclear Information System (INIS)

Zhao Yanmin; Zhang Jiying; Jiang Dayong; Shan Chongxin; Zhang Zhenzhong; Yao Bin; Zhao Dongxu; Shen Dezhen

2009-01-01

In this study, we report the growth of Mg x Ni 1-x O thin films on quartz substrates by electron beam evaporation. The absorption edge shows a blue shift from 340 nm to 260 nm with increase in the Mg content from 0.2 to 0.8. A metal-semiconductor-metal structured photodetector is fabricated from the Mg 0.2 Ni 0.8 O film. At a bias of 5 V, the dark current of the photodetector is about 70 nA. The maximum responsivity is about 147.3 μA W -1 at 320 nm. In addition, the ultraviolet (UV) (320 nm) to visible (400 nm) rejection ratio is nearly two orders of magnitude. Based on these results, it is proposed that Mg x Ni 1-x O is a potential candidate for application in UV photodetectors. (fast track communication)

Kinetic and CD/MCD spectroscopic studies of the atypical, three-His-ligated, non-heme Fe2+ center in diketone dioxygenase: the role of hydrophilic outer shell residues in catalysis.

Science.gov (United States)

Straganz, Grit D; Diebold, Adrienne R; Egger, Sigrid; Nidetzky, Bernd; Solomon, Edward I

2010-02-09

Diketone cleaving enzyme (Dke1) is a dioxygenase with an atypical, three-histidine-ligated, mononuclear non-heme Fe(2+) center. To assess the role in enzyme catalysis of the hydrophilic residues in the active site pocket, residues Glu98, Arg80, Tyr70, and Thr107 were subjected to mutational analysis. Steady state and pre-steady state kinetics indicated a role for Glu98 in promoting both substrate binding and O(2) reduction. Additionally, the Glu98 substitution eliminated the pH dependence of substrate binding (k(cat)(app)/K(M)(app)-pH profile) present in wild-type Dke1 (pK(a) = 6.3 +/- 0.4 and 8.4 +/- 0.4). MCD spectroscopy revealed that the Glu98 --> Gln mutation leads to the conversion of the six-coordinate (6C) resting Fe(2+) center present in the wild-type enzyme at pH 7.0 to a mixture of five-coordinate (5C) and 6C sites. The 6C geometry was restored with a pH shift to 9.5 which also resulted in ligand field (LF) energy splittings identical to that found for wild-type (WT) Dke1 at pH 9.5. In WT Dke1, these LF transitions are shifted up in energy by approximately 300 cm(-1) at pH 9.5 relative to pH 7.0. These data, combined with CD pH titrations which reveal a pK(a) of approximately 8.2 for resting WT Dke1 and the Glu98 --> Gln variant, indicate the deprotonation of a metal-ligated water. Together, the kinetic and spectroscopic data reveal a stabilizing effect of Glu98 on the 6C geometry of the metal center, priming it for substrate ligation. Arg80 and Tyr70 are shown to promote O(2) reduction, while Thr107 stabilizes the Fe(II) cofactor.

Sensorimotor and executive function slowing in anesthesiology residents after overnight shifts.

Science.gov (United States)

Williams, George W; Shankar, Bairavi; Klier, Eliana M; Chuang, Alice Z; El Marjiya-Villarreal, Salma; Nwokolo, Omonele O; Sharma, Aanchal; Sereno, Anne B

2017-08-01

Medical residents working overnight call shifts experience sleep deprivation and circadian clock disruption. This leads to deficits in sensorimotor function and increases in workplace accidents. Using quick tablet-based tasks, we investigate whether measureable executive function differences exist following a single overnight call versus routine shift, and whether factors like stress, rest and caffeine affect these measures. A prospective, observational, longitudinal, comparison study was conducted. An academic tertiary hospital's main operating room suite staffed by attending anesthesiologists, anesthesiology residents, anesthesiologist assistants and nurse anesthetists. Subjects were 30 anesthesiology residents working daytime shifts and 30 peers working overnight call shifts from the University of Texas Health Science Center at Houston. Before and after their respective work shifts, residents completed the Stanford Sleepiness Scale (SSS) and the ProPoint and AntiPoint tablet-based tasks. These latter tasks are designed to measure sensorimotor and executive functions, respectively. The SSS is a self-reported measure of sleepiness. Response times (RTs) are measured in the pointing tasks. Call residents exhibited increased RTs across their shifts (post-pre) on both ProPoint (p=0.002) and AntiPoint (pRoutine residents. Increased stress was associated with decreases in AntiPoint RT for Routine (p=0.007), but with greater increases in sleepiness for Call residents (proutine daytime shift residents, (2) sensorimotor slowing is greater in overnight Call residents who drink caffeine habitually, and (3) increased stress during a shift reduces (improves) cognitive RTs during routine daytime but not overnight call shifts. Copyright © 2017 Elsevier Inc. All rights reserved.

Room temperature ferromagnetism and absorption red-shift in nitrogen-doped TiO2 nanoparticles

International Nuclear Information System (INIS)

Gómez-Polo, C.; Larumbe, S.; Monge, M.

2014-01-01

Highlights: • N-doped TiO 2 anatase nanoparticles were obtained by sol–gel. • The nanoparticle size, controlled by the N doping, determines lattice parameters. • Correlation between room temperature ferromagnetism and absorption red-shift. • Oxygen vacancies reinforce both phenomena. • Metal transition impurities contribute to the room temperature ferromagnetism. - Abstract: In this work, room-temperature ferromagnetism and the red-shift of the optical absorption is analyzed in nitrogen doped TiO 2 semiconductor nanoparticles. The nanoparticles were synthesized by the sol–gel method using urea as the nitrogen source. Titanium Tetraisopropoxide (TTIP) was employed as the alkoxyde precursor and dissolved in ethanol. The as prepared gels were dried and calcined in air at 300 °C. Additionally, post-annealing treatments under vacuum atmosphere were performed to modify the oxygen stoichiometry of the samples. The anatase lattice parameters, analyzed by means of powder X-ray diffractometry, depend on the nanometer grain size of the nanoparticles (increase and decrease, respectively, of the tetragonal a and c lattice parameters with respect to the bulk values). The diffuse reflectance ultraviolet–visible (UV–Vis) absorbance spectra show a clear red-shift as consequence of the nitrogen and the occurrence of intragap energy levels. The samples display ferromagnetic features at room temperature that are reinforced with the nitrogen content and after the post annealings in vacuum. The results indicate a clear correlation between the room temperature ferromagnetism and the shift of the absorbance spectrum. In both phenomena, oxygen vacancies (either induced by the nitrogen doping or by the post vacuum annealings) play a dominant role. However, we conclude the existence of very low concentration of diluted transition metal impurities that determine the room ferromagnetic response (bound magnetic polaron BMP model). The contraction of the c soft axis of the

High-quality phase-shifted Bragg grating sensor inscribed with only one laser pulse in a polymer optical fiber

DEFF Research Database (Denmark)

Marques, C. A. F.; Pospori, A.; Pereira, L.

2017-01-01

We present the first phase-shifted polymer optical fiber Bragg grating sensor inscribed with only one KrF laser pulse. The phase shift defect was created directly during the grating inscription process by placing a very narrow blocking aperture, in the center of the UV beam. One laser pulse...

On the theory of frequency-shifted secondary emission of light-harvesting molecular systems

International Nuclear Information System (INIS)

Morozov, V.A.

2001-01-01

The expressions are obtained for the intensity of the frequency-shifted secondary emission of a chromophore playing the role of a reaction center in the simplest model three-chromophore molecular 'light-harvesting' antenna, which is constructed and oriented in space so that the incident photons coherently excite two of its chromophore pigments. The quantum-field formalism was used, which takes into account the generalized (quantum-electrodynamic) dipole-dipole, as well as radiative and nonradiative dissipative interactions between pigments and the reaction center of the antenna. The special features of the excitation spectrum of the Raman scattering line and the frequency-shifted fluorescence spectrum of the reaction center of the molecular antenna under study are discussed. A comparison of the expressions obtained for the excitation and fluorescence spectra and with the corresponding expressions obtained for a bichromophore molecular system, which differs from a three-chromophore antenna by the absence of one of the pigments, revealed the properties of the mechanism of action of light-harvesting molecular antennas that have not been found earlier. In particular, it is shown that 'the light-harvesting' caused by the collective dissipative interactions of pigments with the reaction center of the antenna can substantially exceed a sum of contributions from separate pigments

Metal-semiconductor, composite radiation detectors

International Nuclear Information System (INIS)

Orvis, W.J.; Yee, J.H.; Fuess, D.A.

1991-12-01

In 1989, Naruse and Hatayama of Toshiba published a design for an increased efficiency x-ray detector. The design increased the efficiency of a semiconductor detector by interspersing layers of high-z metal within it. Semiconductors such as silicon make good, high-resolution radiation detectors, but they have low efficiency because they are low-z materials (z = 14). High-z metals, on the other hand, are good absorbers of high-energy photons. By interspersing high-z metal layers with semiconductor layers, Naruse and Hatayama combined the high absorption efficiency of the high-z metals with good detection capabilities of a semiconductor. This project is an attempt to use the same design to produce a high- efficiency gamma ray detector. By their nature, gamma rays require thicker metal layers to efficiently absorb them. These thicker layers change the behavior of the detector by reducing the resolution, compared to a solid state detector, and shifting the photopeak by a predictable amount. During the last year, we have modeled parts of the detector and have nearly completed a prototype device. 2 refs

Casimir Repulsion between Metallic Objects in Vacuum

International Nuclear Information System (INIS)

Levin, Michael; McCauley, Alexander P.; Rodriguez, Alejandro W.; Reid, M. T. Homer; Johnson, Steven G.

2010-01-01

We give an example of a geometry in which two metallic objects in vacuum experience a repulsive Casimir force. The geometry consists of an elongated metal particle centered above a metal plate with a hole. We prove that this geometry has a repulsive regime using a symmetry argument and confirm it with numerical calculations for both perfect and realistic metals. The system does not support stable levitation, as the particle is unstable to displacements away from the symmetry axis.

Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts.

Science.gov (United States)

Jiménez-Halla, J Oscar C; Matito, Eduard; Blancafort, Lluís; Robles, Juvencio; Solà, Miquel

2009-12-01

In this work, we analyze the geometry and electronic structure of the [X(n)M(3)](n-2) species (M = Be, Mg, and Ca; X = Li, Na, and K; n = 0, 1, and 2), with special emphasis on the electron delocalization properties and aromaticity of the cyclo-[M(3)](2-) unit. The cyclo-[M(3)](2-) ring is held together through a three-center two-electron bond of sigma-character. Interestingly, the interaction of these small clusters with alkali metals stabilizes the cyclo-[M(3)](2-) ring and leads to a change from sigma-aromaticity in the bound state of the cyclo-[M(3)](2-) to pi-aromaticity in the XM(3) (-) and X(2)M(3) metallic clusters. Our results also show that the aromaticity of the cyclo-[M(3)](2-) unit in the X(2)M(3) metallic clusters depends on the nature of X and M. Moreover, we explored the possibility for tuning the aromaticity by simply moving X perpendicularly to the center of the M(3) ring. The Na(2)Mg(3), Li(2)Mg(3), and X(2)Ca(3) clusters undergo drastic aromaticity alterations when changing the distance from X to the center of the M(3) ring, whereas X(2)Be(3) and K(2)Mg(3) keep its aromaticity relatively constant along this process. (c) 2009 Wiley Periodicals, Inc.

On the physical origin of blue-shifted hydrogen bonds.

Science.gov (United States)

Li, Xiaosong; Liu, Lei; Schlegel, H Bernhard

2002-08-14

For blue-shifted hydrogen-bonded systems, the hydrogen stretching frequency increases rather than decreases on complexation. In computations at various levels of theory, the blue-shift in the archetypical system, F(3)C-H.FH, is reproduced at the Hartree-Fock level, indicating that electron correlation is not the primary cause. Calculations also demonstrate that a blue-shift does not require either a carbon center or the absence of a lone pair on the proton donor, because F(3)Si-H.OH(2), F(2)NH.FH, F(2)PH.NH(3), and F(2)PH.OH(2) have substantial blue-shifts. Orbital interactions are shown to lengthen the X-H bond and lower its vibrational frequency, and thus cannot be the source of the blue-shift. In the F(3)CH.FH system, the charge redistribution in F(3)CH can be reproduced very well by replacing the FH with a simple dipole, which suggests that the interactions are predominantly electrostatic. When modeled with a point charge for the proton acceptor, attractive electrostatic interactions elongate the F(3)C-H, while repulsive interactions shorten it. At the equilibrium geometry of a hydrogen-bonded complex, the electrostatic attraction between the dipole moments of the proton donor and proton acceptor must be balanced by the Pauli repulsion between the two fragments. In the absence of orbital interactions that cause bond elongation, this repulsive interaction leads to compression of the X-H bond and a blue-shift in its vibrational frequency.

Chalcogenide metal centers for oxygen reduction reaction: Activity and tolerance

International Nuclear Information System (INIS)

Feng Yongjun; Gago, Aldo; Timperman, Laure; Alonso-Vante, Nicolas

2011-01-01

This mini-review summarizes materials design methods, oxygen reduction kinetics, tolerance to small organic molecules and fuel cell performance of chalcogenide metal catalysts, particularly, ruthenium (Ru x Se y ) and non-precious transition metals (M x X y : M = Co, Fe and Ni; X = Se and S). These non-platinum catalysts are potential alternatives to Pt-based catalysts because of their comparable catalytic activity (Ru x Se y ), low cost, high abundance and, in particular, a high tolerance to small organic molecules. Developing trends of synthesis methods, mechanism of oxygen reduction reaction and applications in direct alcohol fuel cells as well as the substrate effect are highlighted.

Metallic Winds in Dwarf Galaxies

International Nuclear Information System (INIS)

Robles-Valdez, F.; Rodríguez-González, A.; Hernández-Martínez, L.; Esquivel, A.

2017-01-01

We present results from models of galactic winds driven by energy injected from nuclear (at the galactic center) and non-nuclear starbursts. The total energy of the starburst is provided by very massive young stellar clusters, which can push the galactic interstellar medium and produce an important outflow. Such outflow can be a well or partially mixed wind, or a highly metallic wind. We have performed adiabatic 3D N -Body/Smooth Particle Hydrodynamics simulations of galactic winds using the gadget-2 code. The numerical models cover a wide range of parameters, varying the galaxy concentration index, gas fraction of the galactic disk, and radial distance of the starburst. We show that an off-center starburst in dwarf galaxies is the most effective mechanism to produce a significant loss of metals (material from the starburst itself). At the same time, a non-nuclear starburst produces a high efficiency of metal loss, in spite of having a moderate to low mass loss rate.

Persistence of Metal-rich Particles Downstream Zones of Acid Drainage Mixing in Andean Rivers

Science.gov (United States)

Pasten, P.; Montecinos, M.; Guerra, P. A.; Bonilla, C. A.; Escauriaza, C. R.; Dabrin, A.; Coquery, M.

2016-12-01

The Andes mountain range provides the setting for watersheds with high natural background of metals and for mining operations that enhance contaminant mobilization, notably in Northern and Central Chile. Dissolved and solid metal species are actively transported by streams to the Pacific Ocean from area and point sources, like acid drainage. We examine the response of metal rich particle suspensions downstream zones of mixing where shifts in the chemical environment occur. We propose a conceptual model which is used to analyze the fate of copper in the upper Mapocho watershed. The main source of copper is the Yerba Loca river, a naturally impacted stream with pH ranging from 3 to 7 and high concentrations of Cu (0.8 - 6.3 mg/L), Al (1.3 - 7.6 mg/L) and Fe (0.4 - 4.2 mg/L). Steep chemical shifts occur after the confluences with the San Francisco and the Molina rivers. We characterized stream chemistry, hydrological variables and suspended particles, including particle size distribution (PSD), turbidity, and total suspended solids. A marked seasonal behavior was observed, with a higher total Cu flux during smelting periods and a shift towards the dissolved phase during summer. When acid drainage is discharged into a receiving stream, incomplete mixing occurs thereby promoting the formation of a range of metal-rich solids with a characteristic PSD. Similarly, areas of chemical heterogeneity control the partition of metals associated to suspended geomaterials coming from bank and slope erosion. A highly dynamic process ensues where metastable phases shift to new equilibria as fully mixed conditions are reached. Depending on the reaction kinetics, some particles persist despite being exposed to thermodynamically unfavorable chemical environments. The persistence of metal-rich particles downstream zones of acid drainage mixing is important because it ultimately controls the flux of metals being delivered to the ocean by watersheds impacted by acid drainage. Funding from

Sleep quality in nurses: a randomized clinical trial of day and night shift workers.

Science.gov (United States)

Niu, Shu-Fen; Chu, Hsin; Chung, Min-Huey; Lin, Chun-Chieh; Chang, Yu-Shiun; Chou, Kuei-Ru

2013-07-01

The study investigated the number of days off nurses working night shifts need to recover their sleep quality to the level of daytime workers during their days off. This study included 30 day-shift nurses and 32 night-shift nurses. It was conducted as a randomized clinical trial in the medical and surgical wards of a medical center in northern Taiwan in May and June 2010 using sleep diaries and sleep parameters collected by actigraphy on different workdays and days off. On workdays, the night-shift group had significantly less total sleep time (TST) on Day 5 and significantly lower sleep efficiency (SE) on Day 3 than the day-shift group. TSTs of the two groups on days off were higher than those on workdays. On the 4th consecutive day off, higher TST, a decrease in WASO, and an increase in SE suggests that the night-shift group had recovered their sleep quality to the level of the day-shift group on their days off. The SE of the night-shift group exceeded that of the day-shift group after the 4th consecutive day off, though the difference was not statistically significant in the present study. Based on these data, it is recommended that night-shift workers arrange a period of at least 4 days off after 5 consecutive night shifts and at least 5 days off if the staff who have previously worked night shifts are being assigned a set of different shifts.

Giant Dirac point shift of graphene phototransistors by doped silicon substrate current

Directory of Open Access Journals (Sweden)

Masaaki Shimatani

2016-03-01

Full Text Available Graphene is a promising new material for photodetectors due to its excellent optical properties and high-speed response. However, graphene-based phototransistors have low responsivity due to the weak light absorption of graphene. We have observed a giant Dirac point shift upon white light illumination in graphene-based phototransistors with n-doped Si substrates, but not those with p-doped substrates. The source-drain current and substrate current were investigated with and without illumination for both p-type and n-type Si substrates. The decay time of the drain-source current indicates that the Si substrate, SiO2 layer, and metal electrode comprise a metal-oxide-semiconductor (MOS capacitor due to the presence of defects at the interface between the Si substrate and SiO2 layer. The difference in the diffusion time of the intrinsic major carriers (electrons and the photogenerated electron-hole pairs to the depletion layer delays the application of the gate voltage to the graphene channel. Therefore, the giant Dirac point shift is attributed to the n-type Si substrate current. This phenomenon can be exploited to realize high-performance graphene-based phototransistors.

Giant Dirac point shift of graphene phototransistors by doped silicon substrate current

Energy Technology Data Exchange (ETDEWEB)

Shimatani, Masaaki; Ogawa, Shinpei, E-mail: Ogawa.Shimpei@eb.MitsubishiElectric.co.jp; Fujisawa, Daisuke [Advanced Technology R& D Center, Mitsubishi Electric Corporation, 8-1-1 Tsukaguchi-Honmachi, Amagasaki, Hyogo 661-8661 (Japan); Okuda, Satoshi [Advanced Technology R& D Center, Mitsubishi Electric Corporation, 8-1-1 Tsukaguchi-Honmachi, Amagasaki, Hyogo 661-8661 (Japan); The Institute of the Scientific and Industrial Research, Osaka University, Ibaraki, Osaka 567-0047 (Japan); Kanai, Yasushi; Ono, Takao; Matsumoto, Kazuhiko [The Institute of the Scientific and Industrial Research, Osaka University, Ibaraki, Osaka 567-0047 (Japan)

2016-03-15

Graphene is a promising new material for photodetectors due to its excellent optical properties and high-speed response. However, graphene-based phototransistors have low responsivity due to the weak light absorption of graphene. We have observed a giant Dirac point shift upon white light illumination in graphene-based phototransistors with n-doped Si substrates, but not those with p-doped substrates. The source-drain current and substrate current were investigated with and without illumination for both p-type and n-type Si substrates. The decay time of the drain-source current indicates that the Si substrate, SiO{sub 2} layer, and metal electrode comprise a metal-oxide-semiconductor (MOS) capacitor due to the presence of defects at the interface between the Si substrate and SiO{sub 2} layer. The difference in the diffusion time of the intrinsic major carriers (electrons) and the photogenerated electron-hole pairs to the depletion layer delays the application of the gate voltage to the graphene channel. Therefore, the giant Dirac point shift is attributed to the n-type Si substrate current. This phenomenon can be exploited to realize high-performance graphene-based phototransistors.

Ultrathin metal-semiconductor-metal resonator for angle invariant visible band transmission filters

International Nuclear Information System (INIS)

Lee, Kyu-Tae; Seo, Sungyong; Yong Lee, Jae; Jay Guo, L.

2014-01-01

We present transmission visible wavelength filters based on strong interference behaviors in an ultrathin semiconductor material between two metal layers. The proposed devices were fabricated on 2 cm × 2 cm glass substrate, and the transmission characteristics show good agreement with the design. Due to a significantly reduced light propagation phase change associated with the ultrathin semiconductor layer and the compensation in phase shift of light reflecting from the metal surface, the filters show an angle insensitive performance up to ±70°, thus, addressing one of the key challenges facing the previously reported photonic and plasmonic color filters. This principle, described in this paper, can have potential for diverse applications ranging from color display devices to the image sensors.

Occupational heat strain in a hot underground metal mine.

Science.gov (United States)

Lutz, Eric A; Reed, Rustin J; Turner, Dylan; Littau, Sally R

2014-04-01

In a hot underground metal mine, this study evaluated the relationship between job task, physical body type, work shift, and heat strain. Thirty-one miners were evaluated during 98 shifts while performing deep shaft-sinking tasks. Continuous core body temperature, heart rate, pre- and postshift urine specific gravity (USG), and body mass index were measured. Cutting and welding tasks were associated with significantly (P < 0.05) increased core body temperature, maximum heart rate, and increased postshift urine specific gravity. Miners in the obese level II and III body mass index categories, as well as those working night shift, had lower core body temperatures (P < 0.05). This study confirms that job task, body type, and shift are risk factors for heat strain.

MgNiO-based metal-semiconductor- metal ultraviolet photodetector

Energy Technology Data Exchange (ETDEWEB)

Zhao Yanmin; Zhang Jiying; Jiang Dayong; Shan Chongxin; Zhang Zhenzhong; Yao Bin; Zhao Dongxu; Shen Dezhen, E-mail: zhangjy53@yahoo.com.c [Key Laboratory of Excited State Processes, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033 (China)

2009-05-07

In this study, we report the growth of Mg{sub x}Ni{sub 1-x}O thin films on quartz substrates by electron beam evaporation. The absorption edge shows a blue shift from 340 nm to 260 nm with increase in the Mg content from 0.2 to 0.8. A metal-semiconductor-metal structured photodetector is fabricated from the Mg{sub 0.2}Ni{sub 0.8}O film. At a bias of 5 V, the dark current of the photodetector is about 70 nA. The maximum responsivity is about 147.3 {mu}A W{sup -1} at 320 nm. In addition, the ultraviolet (UV) (320 nm) to visible (400 nm) rejection ratio is nearly two orders of magnitude. Based on these results, it is proposed that Mg{sub x}Ni{sub 1-x}O is a potential candidate for application in UV photodetectors. (fast track communication)

Evaluation of Heavy Metals in Iranian and Non-Iranian Rice Supplied by Shopping Centers of Kashan, Iran

Directory of Open Access Journals (Sweden)

Rabbani D.1 PhD,

2015-01-01

Full Text Available Aims Heavy metals in the environment are toxic to plants, animals and human. This study aimed to investigate concentration of Arsenic, Lead and Cadmium in Iranian and non- Iranian rice which have been sold in Kashan City, Iran shops. Materials & Methods In this cross-sectional study, 126 samples from 42 trademarks (15 Iranian and 27 non-Iranian rice were collected from Kashan shopping centers. At first each sample was ashed, and then they have been dissolved with nitric acid. Heavy metal concentration was evaluated by inductively coupled plasma emission spectrophotometer. Data were analyzed by SPSS 16 software using One-sample and Independent T-tests. Findings Arsenic was not found in any of rice samples. There was a significant difference between Pb concentration in both Iranian and non-Iranian rice samples. There was not a significance difference between Cd concentration in Iranian (p=0.823 and non-Iranian (p=0.346 rice samples according to Iran national standards but there was a significant difference between Cd concentration in both Iranian (p=0.001 and non-Iranian (p=0.001 rice samples according to WHO and FAO standards. Conclusion Consumed rice pollution with Pb is considerable but with Cd is low. Arsenic concentration in Iranian and non-Iranian rice is less than Iran national and WHO/FAO standards.

Room temperature ferromagnetism and absorption red-shift in nitrogen-doped TiO{sub 2} nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Gómez-Polo, C., E-mail: gpolo@unavarra.es [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Larumbe, S. [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Monge, M. [Departamento de Química, Universidad de la Rioja, Centro de Investigación en Síntesis Química (CISQ), Complejo Científico Tecnológico, 26006 Logroño (Spain)

2014-11-05

Highlights: • N-doped TiO{sub 2} anatase nanoparticles were obtained by sol–gel. • The nanoparticle size, controlled by the N doping, determines lattice parameters. • Correlation between room temperature ferromagnetism and absorption red-shift. • Oxygen vacancies reinforce both phenomena. • Metal transition impurities contribute to the room temperature ferromagnetism. - Abstract: In this work, room-temperature ferromagnetism and the red-shift of the optical absorption is analyzed in nitrogen doped TiO{sub 2} semiconductor nanoparticles. The nanoparticles were synthesized by the sol–gel method using urea as the nitrogen source. Titanium Tetraisopropoxide (TTIP) was employed as the alkoxyde precursor and dissolved in ethanol. The as prepared gels were dried and calcined in air at 300 °C. Additionally, post-annealing treatments under vacuum atmosphere were performed to modify the oxygen stoichiometry of the samples. The anatase lattice parameters, analyzed by means of powder X-ray diffractometry, depend on the nanometer grain size of the nanoparticles (increase and decrease, respectively, of the tetragonal a and c lattice parameters with respect to the bulk values). The diffuse reflectance ultraviolet–visible (UV–Vis) absorbance spectra show a clear red-shift as consequence of the nitrogen and the occurrence of intragap energy levels. The samples display ferromagnetic features at room temperature that are reinforced with the nitrogen content and after the post annealings in vacuum. The results indicate a clear correlation between the room temperature ferromagnetism and the shift of the absorbance spectrum. In both phenomena, oxygen vacancies (either induced by the nitrogen doping or by the post vacuum annealings) play a dominant role. However, we conclude the existence of very low concentration of diluted transition metal impurities that determine the room ferromagnetic response (bound magnetic polaron BMP model). The contraction of the c soft axis

Shift Work Disorder and Mental and Physical Effects of Shift Work

Directory of Open Access Journals (Sweden)

Pinar Guzel Ozdemir

2018-03-01

Full Text Available With the growing prevalence of shift work all over the the world, the relationship between the daily lives of irregular lifestyles and rhythms is being investigated for those working as shift workers and their families. The effect of shift work on physical and mental health is a very important field of research in recent years. The onset and persistence of medical complications in shift workers includes impaired synchronization between work schedule rhythms and circadian clock. In this context, studies have been carried out showing the increased risk of sleep-wake disorders, gastrointestinal problems, and cardiovascular diseases. There is little information about the actual frequency, effect on health and treatment of shift work disorder, known as circadian rhythm sleep disorder. Shift work disorder includes insomnia and/or excessive sleepiness related with the work schedule. The aim of this rewiev, mentioning about the physical and mental effects of shift work, and to provide information about the diagnosis, clinic and treatment methods of shift-work disorder.

Characterization of transition metal-containing oxide systems by Mössbauer Spectroscopy

Directory of Open Access Journals (Sweden)

Z. Homonnay

2004-12-01

Full Text Available High-temperature (high-Tc superconductors and colossal magnetoresistant (CMR materials belong to the most promising materials of the past 2-3 decades for technical applications. Most of them are oxides and the crucial element which determines their useful physical properties is often a transition metal (Cu, Co, Fe, Mn. 57Fe Mössbauer Spectroscopy can be used to characterize the electronic and structural properties of transition metal-containing oxides by providing information on the local electronic structure of the lattice site where the Mössbauer probe is accommodated. By reviewing several Mössbauer studies, it is demonstrated how the layered (2D electronic structure of high-Tc superconductors can be deduced from the analysis of the Mössbauer isomer shift and quadrupole splitting. We also show how the Mössbauer isomer shift indicates metallicity of the ferromagnetic phase in the CMR material LaxSr1-xCoO3.

Non-occupational physical activity levels of shift workers compared with non-shift workers

Science.gov (United States)

Loef, Bette; Hulsegge, Gerben; Wendel-Vos, G C Wanda; Verschuren, W M Monique; Bakker, Marije F; van der Beek, Allard J; Proper, Karin I

2017-01-01

Objectives Lack of physical activity (PA) has been hypothesised as an underlying mechanism in the adverse health effects of shift work. Therefore, our aim was to compare non-occupational PA levels between shift workers and non-shift workers. Furthermore, exposure–response relationships for frequency of night shifts and years of shift work regarding non-occupational PA levels were studied. Methods Data of 5980 non-shift workers and 532 shift workers from the European Prospective Investigation into Cancer and Nutrition-Netherlands (EPIC-NL) were used in these cross-sectional analyses. Time spent (hours/week) in different PA types (walking/cycling/exercise/chores) and intensities (moderate/vigorous) were calculated based on self-reported PA. Furthermore, sports were operationalised as: playing sports (no/yes), individual versus non-individual sports, and non-vigorous-intensity versus vigorous-intensity sports. PA levels were compared between shift workers and non-shift workers using Generalized Estimating Equations and logistic regression. Results Shift workers reported spending more time walking than non-shift workers (B=2.3 (95% CI 1.2 to 3.4)), but shift work was not associated with other PA types and any of the sports activities. Shift workers who worked 1–4 night shifts/month (B=2.4 (95% CI 0.6 to 4.3)) and ≥5 night shifts/month (B=3.7 (95% CI 1.8 to 5.6)) spent more time walking than non-shift workers. No exposure–response relationships were found between years of shift work and PA levels. Conclusions Shift workers spent more time walking than non-shift workers, but we observed no differences in other non-occupational PA levels. To better understand if and how PA plays a role in the negative health consequences of shift work, our findings need to be confirmed in future studies. PMID:27872151

Self-consistent Green’s-function technique for bulk and surface impurity calculations: Surface core-level shifts by complete screening

DEFF Research Database (Denmark)

Aldén, M.; Abrikosov, I. A.; Johansson, B.

1994-01-01

of the frozen-core and atomic-sphere approximation but, in addition, includes the dipole contribution to the intersphere potential. Within the concept of complete screening, we identify the surface core-level binding-energy shift with the surface segregation energy of a core-ionized atom and use the Green......'s-function impurity technique in a comprehensive study of the surface core-level shifts (SCLS) of the 4d and 5d transition metals. In those cases, where observed data refer to single crystals, we obtain good agreement with experiment, whereas the calculations typically underestimate the measured shift obtained from...

Ceramic/metal seals. [refractory materials for hermetic seals for lighium-metal sulfide batteries

Science.gov (United States)

Bredbenner, A. M.

1977-01-01

Design criteria are discussed for a hermetic seal capable of withstanding the 450 C operating temperature of a lithium-metal sulfide battery system. A mechanical seal consisting of two high strength alloy metal sleeves welded or brazed to a conductor assembly and pressed onto a ceramic is described. The conductor center passes through the ceramic but is not sealed to it. The seal is effected on the outside of the taper where the tubular part is pressed down over and makes contact.

Operator alertness and performance on 8-hour and 12-hour work shifts

International Nuclear Information System (INIS)

Baker, T.L.; Campbell, S.S.; Dawson, D.; Moore-Ede, M.

1989-01-01

Recently, much attention has been paid to the alertness and performance problems of rotational shiftworkers in the nuclear power industry. Growing awareness of higher rates of human errors and accidents on night shifts and reports of operations personnel falling asleep on the job have contributed to the heightened interest in this subject. The industry is now considering the effects of different shift rotation systems, including evaluation of the most recent of industry trends in shift scheduling-schedules that include 12 hour work shifts. Surveys show that within the past 5 years about 20% of commercially operational nuclear power plants have instituted schedules that use only 12 hour shifts, or schedules using a combination of 8-hour and 12-hour shifts. Many more plants routinely use 12-hour work shifts during plant outages and refueling operations. In response to this growing trend, the NRC has funded research which is a first attempt to compare alertness, operator performance, and sleep-wake patterns in subjects working simulated 8-hour and 12-hour shifts at the Human Alertness Research Center (HARC), located at the Institute of Circadian Physiology in Boston, MA. This paper will describe in greater detail the design of the study, measurement techniques for alertness and sleep, work routine, work task performance measures, and cognitive performance test protocols. It will review the role of circadian factors in human alertness and performance, and discuss previous research findings in this area. It will discuss other variables that are known to influence human alertness in the workplace, such as caffeine, alcohol, and working environment. The physiological basis for shift worker sleep problems will be explained in the context of the ongoing research project at HARC. Finally, the paper presents previous research on shift work and fatigue which may be relevant to a comparison of 8-hour and 12-hour shifts

Neutron powder diffraction of metal-organic frameworks for ...

Indian Academy of Sciences (India)

We review recent structural studies that we have undertaken aimed at elucidating the fundamental properties of metal-organic framework materials and their interactions with hydrogen. We have shown that exposing coordinatively unsaturated metal centers can greatly enhance the hydrogen binding energy and that they ...

Quantitative Interpretation of Multifrequency Multimode EPR Spectra of Metal Containing Proteins, Enzymes, and Biomimetic Complexes.

Science.gov (United States)

Petasis, Doros T; Hendrich, Michael P

2015-01-01

Electron paramagnetic resonance (EPR) spectroscopy has long been a primary method for characterization of paramagnetic centers in materials and biological complexes. Transition metals in biological complexes have valence d-orbitals that largely define the chemistry of the metal centers. EPR spectra are distinctive for metal type, oxidation state, protein environment, substrates, and inhibitors. The study of many metal centers in proteins, enzymes, and biomimetic complexes has led to the development of a systematic methodology for quantitative interpretation of EPR spectra from a wide array of metal containing complexes. The methodology is now contained in the computer program SpinCount. SpinCount allows simulation of EPR spectra from any sample containing multiple species composed of one or two metals in any spin state. The simulations are quantitative, thus allowing determination of all species concentrations in a sample directly from spectra. This chapter will focus on applications to transition metals in biological systems using EPR spectra from multiple microwave frequencies and modes. © 2015 Elsevier Inc. All rights reserved.

Structural dependence of the 5d-metal surface energies as deduced from surface core-level shift measurements

International Nuclear Information System (INIS)

Mrartensson, N.; Saalfeld, H.B.; Kuhlenbeck, H.; Neumann, M.

1989-01-01

Surface core-level shift measurements performed at the BESSY storage ring yield -0.41(2) eV for Os(0001) and 0.00(10) eV for Re(0001). An analysis of the surface shifts in the 5d transition series shows that the surface energy as a function of Z has a maximum at lower Z for the bcc phase than for the fcc-hcp phases, at W and between Re and Os, respectively

On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR.

Science.gov (United States)

Ferreira, Ary R; Rino, José P

2017-08-24

Solid-state nuclear magnetic resonance (ssNMR) experimental 27 Al metallic shifts reported in the literature for bulk metallic glasses (BMGs) were revisited in the light of state-of-the-art atomistic simulations. In a consistent way, the Gauge-Including Projector Augmented-Wave (GIPAW) method was applied in conjunction with classical molecular dynamics (CMD). A series of Zr-Cu-Al alloys with low Al concentrations were selected as case study systems, for which realistic CMD derived structural models were used for a short- and medium-range order mining. That initial procedure allowed the detection of trends describing changes on the microstructure of the material upon Al alloying, which in turn were used to guide GIPAW calculations with a set of abstract systems in the context of ssNMR. With essential precision and accuracy, the ab initio simulations also yielded valuable trends from the electronic structure point of view, which enabled an overview of the bonding nature of Al-centered clusters as well as its influence on the experimental ssNMR outcomes. The approach described in this work might promote the use of ssNMR spectroscopy in research on glassy metals. Moreover, the results presented demonstrate the possibility to expand the applications of this technique, with deeper insight into nuclear interactions and less speculative assignments.

Reduced Tolerance to Night Shift in Chronic Shift Workers: Insight From Fractal Regulation.

Science.gov (United States)

Li, Peng; Morris, Christopher J; Patxot, Melissa; Yugay, Tatiana; Mistretta, Joseph; Purvis, Taylor E; Scheer, Frank A J L; Hu, Kun

2017-07-01

Healthy physiology is characterized by fractal regulation (FR) that generates similar structures in the fluctuations of physiological outputs at different time scales. Perturbed FR is associated with aging and age-related pathological conditions. Shift work, involving repeated and chronic exposure to misaligned environmental and behavioral cycles, disrupts circadian coordination. We tested whether night shifts perturb FR in motor activity and whether night shifts affect FR in chronic shift workers and non-shift workers differently. We studied 13 chronic shift workers and 14 non-shift workers as controls using both field and in-laboratory experiments. In the in-laboratory study, simulated night shifts were used to induce a misalignment between the endogenous circadian pacemaker and the sleep-wake cycles (ie, circadian misalignment) while environmental conditions and food intake were controlled. In the field study, we found that FR was robust in controls but broke down in shift workers during night shifts, leading to more random activity fluctuations as observed in patients with dementia. The night shift effect was present even 2 days after ending night shifts. The in-laboratory study confirmed that night shifts perturbed FR in chronic shift workers and showed that FR in controls was more resilience to the circadian misalignment. Moreover, FR during real and simulated night shifts was more perturbed in those who started shift work at older ages. Chronic shift work causes night shift intolerance, which is probably linked to the degraded plasticity of the circadian control system. © Sleep Research Society 2017. Published by Oxford University Press on behalf of the Sleep Research Society. All rights reserved. For permissions, please e-mail journals.permissions@oup.com.

Solitary waves of surface plasmon polariton via phase shifts under Doppler broadening and Kerr nonlinearity

Science.gov (United States)

Ahmad, S.; Ahmad, A.; Bacha, B. A.; Khan, A. A.; Abdul Jabar, M. S.

2017-12-01

Surface Plasmon Polaritons (SPPs) are theoretically investigated at the interface of a dielectric metal and gold. The output pulse from the dielectric is used as the input pulse for the generation of SPPs. The SPPs show soliton-like behavior at the interface. The solitary form of a SPP is maintained under the effects of Kerr nonlinearity, Doppler broadening and Fresnel dragging whereas its phase shift is significantly modified. A 0.3radian phase shift is calculated in the presence of both Kerr nonlinearity and Fresnel dragging in the absence of plasma motion. The phase shift is enhanced to 60radian due to the combined effect of Doppler broadening, Kerr nonlinearity and Fresnel dragging. The results may have significant applications in nano-photonics, optical tweezers, photovoltaic devices, plasmonster and sensing technology.

Determining the Pressure Shift of Helium I Lines Using White Dwarf Stars

Science.gov (United States)

Camarota, Lawrence

This dissertation explores the non-Doppler shifting of Helium lines in the high pressure conditions of a white dwarf photosphere. In particular, this dissertation seeks to mathematically quantify the shift in a way that is simple to reproduce and account for in future studies without requiring prior knowledge of the star's bulk properties (mass, radius, temperature, etc.). Two main methods will be used in this analysis. First, the spectral line will be quantified with a continuous wavelet transformation, and the components will be used in a chi2 minimizing linear regression to predict the shift. Second, the position of the lines will be calculated using a best-fit Levy-alpha line function. These techniques stand in contrast to traditional methods of quantifying the center of often broad spectral lines, which usually assume symmetry on the parts of the lines.

Effects of the exotic zebra mussel (Dreissena polymorpha) on metal cycling in Lake Erie

Energy Technology Data Exchange (ETDEWEB)

Klerks, P.L. [Univ. of Southwestern Louisiana, Dept. of Biology, Lafayette, Louisiana (United States)]. E-mail: klerks@usl.edu; Fraleigh, P.C.; Lawniczak, J.E. [Univ. of Toledo, Dept. of Biology, Toledo, Ohio (United States)

1997-07-15

This research demonstrated the impact of high densities of the zebra mussel (Dreissena polymorpha) on the cycling of copper, nickel, and zinc in a lake environment. Experiments with mussels on sedimentation traps in western Lake Erie and with mussels in flow-through tanks receiving Lake Erie water showed that zebra mussels remove metals from the water column, incorporate metals in their tissues, and deposit metals on the lake bottom. Removal of metals from the water column was estimated at 10-17%{center_dot}day{sup -1} of the amounts present. This material was largely deposited on the lake bottom; zebra mussels more than doubled the rate at which metals were being added to the lake bottom. Metal biodeposition rates were extremely high (e.g., 50 mg Zn{center_dot}m{sup -2}{center_dot}day{sup -1}) in high-turbidity areas with elevated metal levels. Two factors contributed to metal biodeposition by zebra mussels. First, their production of feces and pseudofeces increased the rate at which suspended matter was being added to the sediment (accounting for 92% of the increased metal biodeposition). Second, the material coming out of suspension had higher metal concentrations when zebra mussels were present (constituting 8% of the increased biodeposition). (author)

Production of crystalline refractory metal oxides containing colloidal metal precipitates and useful as solar-effective absorbers

Science.gov (United States)

Narayan, Jagdish; Chen, Yok

1983-01-01

This invention is a new process for producing refractory crystalline oxides having improved or unusual properties. The process comprises the steps of forming a doped-metal crystal of the oxide; exposing the doped crystal in a bomb to a reducing atmosphere at superatmospheric pressure and a temperature effecting precipitation of the dopant metal in the crystal lattice of the oxide but insufficient to effect net diffusion of the metal out of the lattice; and then cooling the crystal. Preferably, the cooling step is effected by quenching. The process forms colloidal precipitates of the metal in the oxide lattice. The process may be used, for example, to produce thermally stable black MgO crystalline bodies containing magnetic colloidal precipitates consisting of about 99% Ni. The Ni-containing bodies are solar-selective absorbers, having a room-temperature absorptivity of about 0.96 over virtually all of the solar-energy spectrum and exhibiting an absorption edge in the region of 2 .mu.m. The process parameters can be varied to control the average size of the precipitates. The process can produce a black MgO crystalline body containing colloidal Ni precipitates, some of which have the face-centered-cubic structure and others of which have the body-centered cubic structure. The products of the process are metal-precipitate-containing refractory crystalline oxides which have improved or unique optical, mechanical, magnetic, and/or electronic properties.

Resolving the ambiguity in the relation between Stokes shift and Huang-Rhys parameter

NARCIS (Netherlands)

de Jong, Mathijs; Seijo, Luis; Meijerink, A; Rabouw, F.T.

2015-01-01

Electronic transitions in luminescent molecules or centers in crystals couple to vibrations. This results in broadening of absorption and emission bands, as well as in the occurence of a Stokes shift EStokes. In principle, one can derive from EStokes the Huang–Rhys parameter S, which describes the

The effect of transition metals additions on the temperature coefficient of linear expansion of titanium and vanadium

International Nuclear Information System (INIS)

Lesnaya, M.I.; Volokitin, G.G.; Kashchuk, V.A.

1976-01-01

Results are reported of an experimental research into the influence of small additions of α-transition metals on the temperature coefficient of linear expansion of titanium and vanadium. Using the configuration model of substance as the basis, expeained are the lowering of the critical liquefaction temperature or the melting point of vanadium and the raising of it, as caused by the addition of metals of the 6 group of the periodic chart and by the addition of metals of the 8 group, respectively, and also a shift in the temperature of the polymorphic α-β-transformation of titanium. Suggested as the best alloying metal for vanadium are tungsten and tantalum; for titaniums is vanadium whose admixtures lower the melting point and shift the polymorphic transformation temperature by as much as 100 to 120 degrees

Exploring stakeholders’ perceptions of a task-shifting strategy for hypertension control in Ghana: a qualitative study

Directory of Open Access Journals (Sweden)

Juliet Iwelunmor

2017-02-01

Full Text Available Abstract Background The purpose of this study was to explore stakeholders' perception of an on-going evidence-based task-shifting strategy for hypertension (TASSH in 32 community health centers and district hospitals in Ghana. Methods Using focus group discussions and in-depth interviews, qualitative data were obtained from 81 key stakeholders including patients, nurses, and site directors of participating community health centers involved in the TASSH trial. Qualitative data were analyzed using open and axial coding techniques. Results Analysis of the qualitative data revealed three themes that illustrate stakeholders' perceptions of the ongoing task-shifting strategy for blood pressure control in Ghana and they include: 1 awareness and understanding of the TASSH program; 2 reasons for participation and non-participation in TASSH; and 3 the benefit and drawbacks to the TASSH program. Conclusion The findings support evidence that successful implementation of any task-shifting strategy must focus not only on individual patient characteristics, but also consider the role contextual factors such as organizational and leadership factors play. The findings also demonstrate the importance of understanding stakeholder's perceptions of evidence-based task-shifting interventions for hypertension control as it may ultimately influence the sustainable uptake of these interventions into "real world" settings.

Non-occupational physical activity levels of shift workers compared with non-shift workers.

Science.gov (United States)

Loef, Bette; Hulsegge, Gerben; Wendel-Vos, G C Wanda; Verschuren, W M Monique; Vermeulen, Roel C H; Bakker, Marije F; van der Beek, Allard J; Proper, Karin I

2017-05-01

Lack of physical activity (PA) has been hypothesised as an underlying mechanism in the adverse health effects of shift work. Therefore, our aim was to compare non-occupational PA levels between shift workers and non-shift workers. Furthermore, exposure-response relationships for frequency of night shifts and years of shift work regarding non-occupational PA levels were studied. Data of 5980 non-shift workers and 532 shift workers from the European Prospective Investigation into Cancer and Nutrition-Netherlands (EPIC-NL) were used in these cross-sectional analyses. Time spent (hours/week) in different PA types (walking/cycling/exercise/chores) and intensities (moderate/vigorous) were calculated based on self-reported PA. Furthermore, sports were operationalised as: playing sports (no/yes), individual versus non-individual sports, and non-vigorous-intensity versus vigorous-intensity sports. PA levels were compared between shift workers and non-shift workers using Generalized Estimating Equations and logistic regression. Shift workers reported spending more time walking than non-shift workers (B=2.3 (95% CI 1.2 to 3.4)), but shift work was not associated with other PA types and any of the sports activities. Shift workers who worked 1-4 night shifts/month (B=2.4 (95% CI 0.6 to 4.3)) and ≥5 night shifts/month (B=3.7 (95% CI 1.8 to 5.6)) spent more time walking than non-shift workers. No exposure-response relationships were found between years of shift work and PA levels. Shift workers spent more time walking than non-shift workers, but we observed no differences in other non-occupational PA levels. To better understand if and how PA plays a role in the negative health consequences of shift work, our findings need to be confirmed in future studies. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.

Photoisomerization Mechanism of Ruthenium Sulfoxide Complexes: Role of the Metal-Centered Excited State in the Bond Rupture and Bond Construction Processes.

Science.gov (United States)

Li, Huifang; Zhang, Lisheng; Zheng, Lvyin; Li, Xun; Fan, Xiaolin; Zhao, Yi

2016-09-26

Phototriggered intramolecular isomerization in a series of ruthenium sulfoxide complexes, [Ru(L)(tpy)(DMSO)](n+) (where tpy=2,2':6',2''-terpyridine; DMSO=dimethyl sulfoxide; L=2,2'-bipyridine (bpy), n=2; N,N,N',N'-tetramethylethylenediamine (tmen) n=2; picolinate (pic), n=1; acetylacetonate (acac), n=1; oxalate (ox), n=0; malonate (mal), n=0), was investigated theoretically. It is observed that the metal-centered ligand field ((3) MC) state plays an important role in the excited state S→O isomerization of the coordinated DMSO ligand. If the population of (3) MCS state is thermally accessible and no (3) MCO can be populated from this state, photoisomerization will be turned off because the (3) MCS excited state is expected to lead to fast radiationless decay back to the original (1) GSS ground state or photodecomposition along the Ru(2+) -S stretching coordinate. On the contrary, if the population of (3) MCS (or (3) MCO ) state is inaccessible, photoinduced S→O isomerization can proceed adiabatically on the potential energy surface of the metal-to-ligand charge transfer excited states ((3) MLCTS →(3) MLCTO ). It is hoped that these results can provide valuable information for the excited state isomerization in photochromic d(6) transition-metal complexes, which is both experimentally and intellectually challenging as a field of study. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Algorithm based on regional separation for automatic grain boundary extraction using improved mean shift method

Science.gov (United States)

Zhenying, Xu; Jiandong, Zhu; Qi, Zhang; Yamba, Philip

2018-06-01

Metallographic microscopy shows that the vast majority of metal materials are composed of many small grains; the grain size of a metal is important for determining the tensile strength, toughness, plasticity, and other mechanical properties. In order to quantitatively evaluate grain size in metals, grain boundaries must be identified in metallographic images. Based on the phenomenon of grain boundary blurring or disconnection in metallographic images, this study develops an algorithm based on regional separation for automatically extracting grain boundaries by an improved mean shift method. Experimental observation shows that the grain boundaries obtained by the proposed algorithm are highly complete and accurate. This research has practical value because the proposed algorithm is suitable for grain boundary extraction from most metallographic images.

Transition metal mediated transformations of small molecules

Energy Technology Data Exchange (ETDEWEB)

Sen, Ayusman [Pennsylvania State Univ., University Park, PA (United States)

2017-03-08

Catalysis at metal centers is of great scientific, as well as practical, importance because of the high efficiency, high specificity, and low energy demands often associated with such systems. The two major themes of our research are (a) the design of metal-based systems for the synthesis of novel classes of polymers and (b) the identification of new metal-catalyzed systems for the conversion of biomass to fuels and chemicals, and related “green” chemical processes.

Energy landscape of defects in body-centered cubic metals

International Nuclear Information System (INIS)

Alexander, Rebecca

2016-01-01

The structural materials in nuclear reactors are subjected to severe irradiation conditions, leading to changes in their mechanical properties. The aging of these materials raises important issues such as those related to the safety of existing plants and future reactors. In many cases, materials with body-centered cubic bcc crystal structure are used with iron, tungsten, vanadium and tantalum as base metal. Collisions between irradiating particles and atoms constituting materials generate point defects whose migration leads to the formation of clusters responsible for aging. In this thesis, we studied the energetic properties of point defects in the bcc metals mentioned above at the atomic scale. Modeling point defects at the atomic scale can be achieved with different methods that differ only in the quality of the description of the interaction between atoms. Studies using accurate atomic interactions such ab initio calculations are computationally costly making it impossible to directly study clusters of large sizes. The modeling of atomic interactions using semi-empirical potentials reduces the reliability of predictive calculations but allow calculations for large-sized clusters. In this thesis we have developed a unique energy model for dislocation loops as well as for three-dimensional interstitial cluster of type C15. The resulting model has no size limit and can be set entirely by ab initio calculations. To test its robustness for large sizes of clusters we also set this model with semi-empirical potentials calculations and compared the predictions of the model to atomic simulations. With our development we have determined: (i) The relative stability of interstitial dislocation loops according to their Burgers vectors. (ii) The stability of the clusters C15 compared to the type of cluster loop. We showed that the C15 type clusters are more stable when they involve less than 41 interstitials in iron. (iii) In Ta we were able to show the same stability till

Spectroscopic link between adsorption site occupation and local surface chemical reactivity

DEFF Research Database (Denmark)

Baraldi, A.; Lizzit, S.; Comelli, G.

2004-01-01

rules, from which adsorption sites are directly determined. Theoretical calculations rationalize the results for transition metal surfaces in terms of the energy shift of the d-band center of mass and this proves that adsorbate-induced SCL shifts provide a spectroscopic measure of local surface...

synthesis, characterization and antibacterial studies of metal

African Journals Online (AJOL)

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Metal complexes of sulfadiazine with N-alkyl-N-phenyldithiocarbamate. Bull. Chem. Soc. Ethiop. 2013, 27(1). 81 character of the C−N bond, and this is responsible for the shift in the v(C−N) stretching vibrations. In dithiocarbamate complexes, the v(C−S) symmetrical and asymmetrical stretching vibrations are diagnostics of ...

A plant distribution shift: temperature, drought or past disturbance?

Directory of Open Access Journals (Sweden)

Dylan W Schwilk

Full Text Available Simple models of plant response to warming climates predict vegetation moving to cooler and/or wetter locations: in mountainous regions shifting upslope. However, species-specific responses to climate change are likely to be much more complex. We re-examined a recently reported vegetation shift in the Santa Rosa Mountains, California, to better understand the mechanisms behind the reported shift of a plant distribution upslope. We focused on five elevational zones near the center of the gradient that captured many of the reported shifts and which are dominated by fire-prone chaparral. Using growth rings, we determined that a major assumption of the previous work was wrong: past fire histories differed among elevations. To examine the potential effect that this difference might have on the reported upward shift, we focused on one species, Ceanothus greggii: a shrub that only recruits post-fire from a soil stored seedbank. For five elevations used in the prior study, we calculated time series of past per-capita mortality rates by counting growth rings on live and dead individuals. We tested three alternative hypotheses explaining the past patterns of mortality: 1 mortality increased over time consistent with climate warming, 2 mortality was correlated with drought indices, and 3 mortality peaked 40-50 years post fire at each site, consistent with self-thinning. We found that the sites were different ages since the last fire, and that the reported increase in the mean elevation of C. greggii was due to higher recent mortality at the lower elevations, which were younger sites. The time-series pattern of mortality was best explained by the self-thinning hypothesis and poorly explained by gradual warming or drought. At least for this species, the reported distribution shift appears to be an artifact of disturbance history and is not evidence of a climate warming effect.

Tapered amplifier laser with frequency-shifted feedback

Directory of Open Access Journals (Sweden)

A. Bayerle, S. Tzanova, P. Vlaar, B. Pasquiou, F. Schreck

2016-10-01

Full Text Available We present a frequency-shifted feedback (FSF laser based on a tapered amplifier. The laser operates as a coherent broadband source with up to 370GHz spectral width and 2.3us coherence time. If the FSF laser is seeded by a continuous-wave laser a frequency comb spanning the output spectrum appears in addition to the broadband emission. The laser has an output power of 280mW and a center wavelength of 780nm. The ease and flexibility of use of tapered amplifiers makes our FSF laser attractive for a wide range of applications, especially in metrology.

Blue and red shifted temperature dependence of implicit phonon shifts in graphene

Science.gov (United States)

Mann, Sarita; Jindal, V. K.

2017-07-01

We have calculated the implicit shift for various modes of frequency in a pure graphene sheet. Thermal expansion and Grüneisen parameter which are required for implicit shift calculation have already been studied and reported. For this calculation, phonon frequencies are obtained using force constants derived from dynamical matrix calculated using VASP code where the density functional perturbation theory (DFPT) is used in interface with phonopy software. The implicit phonon shift shows an unusual behavior as compared to the bulk materials. The frequency shift is large negative (red shift) for ZA and ZO modes and the value of negative shift increases with increase in temperature. On the other hand, blue shift arises for all other longitudinal and transverse modes with a similar trend of increase with increase in temperature. The q dependence of phonon shifts has also been studied. Such simultaneous red and blue shifts in transverse or out plane modes and surface modes, respectively leads to speculation of surface softening in out of plane direction in preference to surface melting.

Metal-silica sol-gel materials

Science.gov (United States)

Stiegman, Albert E. (Inventor)

2002-01-01

The present invention relates to a single phase metal-silica sol-gel glass formed by the co-condensation of a transition metal with silicon atoms where the metal atoms are uniformly distributed within the sol-gel glass as individual metal centers. Any transition metal may be used in the sol-gel glasses. The present invention also relates to sensor materials where the sensor material is formed using the single phase metal-silica sol-gel glasses. The sensor materials may be in the form of a thin film or may be attached to an optical fiber. The present invention also relates to a method of sensing chemicals using the chemical sensors by monitoring the chromatic change of the metal-silica sol-gel glass when the chemical binds to the sensor. The present invention also relates to oxidation catalysts where a metal-silica sol-gel glass catalyzes the reaction. The present invention also relates to a method of performing oxidation reactions using the metal-silica sol-gel glasses. The present invention also relates to organopolymer metal-silica sol-gel composites where the pores of the metal-silica sol-gel glasses are filled with an organic polymer polymerized by the sol-gel glass.

Staffing a call center with uncertain non-stationary arrival rate and flexibility

NARCIS (Netherlands)

Liao, S.; van Delft, C.; Jouini, O.; Koole, G.M.

2012-01-01

We consider a multi-period staffing problem in a single-shift call center. The call center handles inbound calls, as well as some alternative back-office jobs. The call arrival process is assumed to follow a doubly non-stationary stochastic process with a random mean arrival rate. The inbound calls

OpenShift Workshop

CERN Multimedia

CERN. Geneva; Rodriguez Peon, Alberto

2017-01-01

Workshop to introduce developers to the OpenShift platform available at CERN. Several use cases will be shown, including deploying an existing application into OpenShift. We expect attendees to realize about OpenShift features and general architecture of the service.

BDA: A novel method for identifying defects in body-centered cubic crystals.

Science.gov (United States)

Möller, Johannes J; Bitzek, Erik

2016-01-01

The accurate and fast identification of crystallographic defects plays a key role for the analysis of atomistic simulation output data. For face-centered cubic (fcc) metals, most existing structure analysis tools allow for the direct distinction of common defects, such as stacking faults or certain low-index surfaces. For body-centered cubic (bcc) metals, on the other hand, a robust way to identify such defects is currently not easily available. We therefore introduce a new method for analyzing atomistic configurations of bcc metals, the BCC Defect Analysis (BDA). It uses existing structure analysis algorithms and combines their results to uniquely distinguish between typical defects in bcc metals. In essence, the BDA method offers the following features:•Identification of typical defect structures in bcc metals.•Reduction of erroneously identified defects by iterative comparison to the defects in the atom's neighborhood.•Availability as ready-to-use Python script for the widespread visualization tool OVITO [http://ovito.org].

Corrosion performance of several metals in plutonium nitrate solution

International Nuclear Information System (INIS)

Takeda, Seiichiro; Nagai, Takayuki; Yasu, Shozo; Koizumi, Tsutomu

1995-01-01

Corrosion behavior of several metals exposed in plutonium nitrate solution was studied. Plutonium nitrate solution with the plutonium concentration ranging from 0.01 to 300 g/l was used as a corrosive medium. Specimens tested were type 304 ULC (304 ULC) stainless steel, type 310 Nb (310 Nb) stainless steel, titanium (Ti), titanium-5% tantalum alloy (Ti-5Ta), and zirconium (Zr). Corrosion behavior of these metals in plutonium nitrate solution was evaluated through examining electrochemical characteristics and corrosion rates obtained by weight loss measurement. From the results of the corrosion tests, it was found that the corrosion rate of stainless steels i.e. 304 ULC and 310 Nb, increases by the presence of plutonium in nitric acid solution. The corrosion potential of the stainless steels shifted linearly towards the noble direction as the concentration of plutonium increases. It is thought that the shifts in corrosion potential of the stainless steels to the noble direction results an increase in anodic current and, hence, corrosion rate. Valve metals, i.e. Ti, Ti-5Ta and Zr, showed good corrosion resistance over the whole range of plutonium concentration examined here. (author)

Evolution of microstructure in face centered cubic metals during irradiation: A review

International Nuclear Information System (INIS)

Garner, F.A.

1993-06-01

When fcc metals and alloys are irradiated at elevated temperatures, they tend to evolve toward saturation microstructures that are independent of the starting state of the metal and the early details of irradiation history. This leads to property changes and rates of dimensional change that also eventually become independent of the starting state. The evolution of microstructure in complex alloys, especially during the transient regime, is usually determined by the complex interaction of many microstructural and microchemical processes. The more complex the alloy, the more difficult it is to-identify and define the separate influence of each participating mechanism. The use of irradiation studies conducted on simple metals or model alloys assists in understanding the behavior of alloys of engineering relevance. A review of such studies shows that a number of prevailing perceptions of radiation-induced microstructural evolution are not universally correct

F centers emission in KCN

International Nuclear Information System (INIS)

Ohkura, H.; Carmo, L.C.S. do; Kalinowski, H.J.; Ribeiro, S.C.

1976-01-01

The emission spectrum of F centers in KCN is reported. The temperature dependence of this emission between 62 K and 178K was measured and the energy gap between the relaxed excited state and conduction band could be determined as 070 eV. Below the antiferroelectric transition temperature at 83K a blue shift in the peak of the emission spectrum is observed due partially to the internal Stark effect

Contributors to shift work tolerance in South Korean nurses working rotating shift.

Science.gov (United States)

Jung, Hye-Sun; Lee, Bokim

2015-05-01

Shift workers have rapidly increased in South Korea; however, there is no published research exploring shift work tolerance among South Korean workers. This study aimed to investigate factors related to shift work tolerance in South Korean nurses. The sample comprised of 660 nurses who worked shifts in a large hospital in South Korea. A structured questionnaire included following comprehensive variables: demographic (age and number of children), individual (morningness and self-esteem), psychosocial (social support and job stress), lifestyle (alcohol consumption, physical activity, and BMI), and working condition factors (number of night shifts and working hours). Shift work tolerance was measured in terms of insomnia, fatigue, and depression. The results of hierarchical regressions indicate that all variables, except for three, number of children, BMI, and working hours, were related to at least one of the symptoms associated with shift work tolerance. Based on these results, we offer some practical implications to help improve shift work tolerance of workers. Copyright © 2014 Elsevier Inc. All rights reserved.

Tunable Optical Properties of Metal Nanoparticle Sol-Gel Composites

Science.gov (United States)

Smith, David D.; Snow, Lanee A.; Sibille, Laurent; Ignont, Erica

2001-01-01

We demonstrate that the linear and non-linear optical properties of sol-gels containing metal nanoparticles are highly tunable with porosity. Moreover, we extend the technique of immersion spectroscopy to inhomogeneous hosts, such as aerogels, and determine rigorous bounds for the average fractional composition of each component, i.e., the porosity of the aerogel, or equivalently, for these materials, the catalytic dispersion. Sol-gels containing noble metal nanoparticles were fabricated and a significant blue-shift in the surface plasmon resonance (SPR) was observed upon formation of an aerogel, as a result of the decrease in the dielectric constant of the matrix upon supercritical extraction of the solvent. However, as a result of chemical interface damping and aggregation this blue-shift does not strictly obey standard effective medium theories. Mitigation of these complications is achieved by avoiding the use of alcohol and by annealing the samples in a reducing atmosphere.

Effect of CO on surface oxidation of uranium metal

International Nuclear Information System (INIS)

Wang, X.; Fu, Y.; Xie, R.

1997-01-01

The surface reactions of uranium metal with carbon monoxide at 25 and 200 deg C have been studied by X-ray photoelectron spectroscopy (XPS);respectively. Adsorption of carbon monoxide on the surface layer of uranium metal leads to partial reduction of surface oxide and results in U4f photoelectron peak shifting to the lower binding energy. The content of oxygen in the surface oxide is decreased and O1s/O4f ratio decreases with increasing the exposure of carbon monoxide. The investigation indicates the surface layer of uranium metal has resistance to further oxidation in the atmosphere of carbon monoxide. (author)

The Flexitarian Flip™ : Testing the Modalities of Flavor as Sensory Strategies to Accomplish the Shift from Meat-Centered to Vegetable-Forward Mixed Dishes.

Science.gov (United States)

Spencer, Molly; Guinard, Jean-Xavier

2018-01-01

The American diet is lacking in plant-based foods and vegetables, higher in protein than necessary, and too centered on meat and poultry. Two major dietary shifts recommended by the 2015-2020 U.S. Dietary Guidelines are to increase vegetable intake and to increase the variety of protein food sources. One suggested strategy for doing this is to partially replace meat and poultry with vegetables and plant-based ingredients in mixed dishes. This research tested the potential of flavor modalities (taste, aroma, trigeminal, and their combination) as strategies to increase the sensory appeal of plant-forward dishes. Consumer testing (n = 141) was conducted in a cross-sectional design in a laboratory setting on 24 recipe variations. Three factors were tested: cuisine (Latin American, Mediterranean, and Asian), meat proportion (high-meat/low-vegetable versus low-meat/high-vegetable), and flavor strategy (taste, aroma, trigeminal, and a reduced-intensity trimodal combination). Statistical analysis was performed in R and XLSTAT-Sensory ® 2017. Four consumer preference segments were uncovered. The low-meat dishes achieved parity or higher in consumer acceptance across all recipes and flavor strategies. The taste and trigeminal strategies both had higher overall acceptability scores than the aroma strategy, and the differences were significant (P meat with vegetables in mixed dishes. The trigeminal and trimodal combination strategies were found to be the most promising flavor modalities to use to implement this shift. There is little knowledge of American consumer preferences regarding vegetables in mixed dishes. Mixed dishes are a strategy recommended by the U.S. Dietary Guidelines to increase vegetable consumption and variety of protein sources. This research explores various flavor and culinary strategies with which to carry out the mixed dish meat-vegetable swap and to test the potential of the Flexitarian Flip ™ (the shift from meat-centric to plant-centric diets

Expert system application for prioritizing preventive actions for shift work: shift expert.

Science.gov (United States)

Esen, Hatice; Hatipoğlu, Tuğçen; Cihan, Ahmet; Fiğlali, Nilgün

2017-09-19

Shift patterns, work hours, work arrangements and worker motivations have increasingly become key factors for job performance. The main objective of this article is to design an expert system that identifies the negative effects of shift work and prioritizes mitigation efforts according to their importance in preventing these negative effects. The proposed expert system will be referred to as the shift expert. A thorough literature review is conducted to determine the effects of shift work on workers. Our work indicates that shift work is linked to demographic variables, sleepiness and fatigue, health and well-being, and social and domestic conditions. These parameters constitute the sections of a questionnaire designed to focus on 26 important issues related to shift work. The shift expert is then constructed to provide prevention advice at the individual and organizational levels, and it prioritizes this advice using a fuzzy analytic hierarchy process model, which considers comparison matrices provided by users during the prioritization process. An empirical study of 61 workers working on three rotating shifts is performed. After administering the questionnaires, the collected data are analyzed statistically, and then the shift expert produces individual and organizational recommendations for these workers.

Implementing OpenShift

CERN Document Server

Miller, Adam

2013-01-01

A standard tutorial-based approach to using OpenShift and deploying custom or pre-built web applications to the OpenShift Online cloud.This book is for software developers and DevOps alike who are interested in learning how to use the OpenShift Platform-as-a-Service for developing and deploying applications, how the environment works on the back end, and how to deploy their very own open source Platform-as-a-Service based on the upstream OpenShift Origin project.

HFI of {sup 13}O in Pt: anomalous Knight Shift

Energy Technology Data Exchange (ETDEWEB)

Tanigaki, M.; Matsuta, K.; Fukuda, M. [Osaka Univ., Toyonaka (Japan). Dept. of Physics] [and others

1996-04-01

The Knight Shift K and the spin relaxation time T{sub 1} for interstitial impurities implanted in metals are important clues to investigate the electronic structure of the metals. Because Pt has very low local electron density around the Fermi level for interstitial impurities, Pt is known as the unique implantation medium in which the implanted nuclei show small K and large T{sub 1}. The recent development of the technique of polarized radioactive nuclear beams widen the variety of probe nuclei. In the present paper, we have studied the hyperfine interactions of {sup 13}O(I{sup {pi}}=3/2{sup -}, T{sub 1/2}=8.6 ms) and {sup 12}N(I{sup {pi}}=1{sup +}, T{sub 1/2}=11.0 ms) implanted into polycrystalline Pt(fcc) by means of {beta}-NMR technique for the systematic study of the electric structures of interstitial impurities. (J.P.N.)

Another way of looking at bonding on bimetallic surfaces: the role of spin polarization of surface metal d states

International Nuclear Information System (INIS)

Escano, M C; Nguyen, T Q; Nakanishi, H; Kasai, H

2009-01-01

The nature of electronic and chemical properties of an unstrained Pt monolayer on a 3d transition metal substrate, M (M = Cr, Mn, Fe), is studied using spin-polarized density functional theory calculations. High spin polarization of Pt d states is noted, verifying the magnetization induced on Pt, which is observed to be responsible for redirecting the analysis of bond formation on a metal surface towards a different perspective. While the shift in the Pt d band center (the average energy of the Pt d band, commonly used to predict the reactivity of surfaces) does give the expected trend in adsorbate (oxygen) chemisorption energy across the bimetallic surfaces in this work, our results show that for spin-polarized Pt d states, the variation in strength of adsorption with respect to the Fermi level density of states is more predictive of Pt chemisorption properties. Hence, this study introduces a scheme for analyzing trends in reactivity of bimetallic surfaces where adsorption energies are used as reactivity parameters and where spin polarization effects cannot be neglected. (fast track communication)

Optical properties of T-centers under gamma irradiation

CERN Document Server

Polosan, S; Dragusin, M; Topa, V

2003-01-01

Electrolytic coloring of KCl:Pb crystals, leads to formation of negative metal ions with intense emission in the infrared region. These new color centers were named T centers; their most probable configuration could be Pb sub 2 sup 2 sup - , due to the lack of EPR or DCM signals. In order to destroy these structures, the crystals were irradiated with gamma-rays at high doses. The results were the detachment of the electrons from T centers and the appearance of Pb sup 2 sup + - ions. The possibility cannot be excluded of the existence of Pb sup + and Pb sup 0 centers in the samples, because these centers do not exhibit any optical properties on this spectral region. (authors)

United States Data Center Energy Usage Report

Energy Technology Data Exchange (ETDEWEB)

Shehabi, Arman [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Smith, Sarah [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Sartor, Dale [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Brown, Richard [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Herrlin, Magnus [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Koomey, Jonathan [Stanford Univ., CA (United States); Masanet, Eric [Northwestern Univ., Evanston, IL (United States); Horner, Nathaniel [Carnegie Mellon Univ., Pittsburgh, PA (United States); Azevedo, Inês [Carnegie Mellon Univ., Pittsburgh, PA (United States); Lintner, William [Dept. of Energy (DOE), Washington DC (United States)

2016-06-01

This report estimates historical data center electricity consumption back to 2000, relying on previous studies and historical shipment data, and forecasts consumption out to 2020 based on new trends and the most recent data available. Figure ES-1 provides an estimate of total U.S. data center electricity use (servers, storage, network equipment, and infrastructure) from 2000-2020. In 2014, data centers in the U.S. consumed an estimated 70 billion kWh, representing about 1.8% of total U.S. electricity consumption. Current study results show data center electricity consumption increased by about 4% from 2010-2014, a large shift from the 24% percent increase estimated from 2005-2010 and the nearly 90% increase estimated from 2000-2005. Energy use is expected to continue slightly increasing in the near future, increasing 4% from 2014-2020, the same rate as the past five years. Based on current trend estimates, U.S. data centers are projected to consume approximately 73 billion kWh in 2020.

Intramolecular apical metal-H-Csp3 interaction in molybdenum and silver complexes.

Science.gov (United States)

Ciclosi, Marco; Lloret, Julio; Estevan, Francisco; Sanaú, Mercedes; Pérez-Prieto, Julia

2009-07-14

The reaction of HTIMP3 (HTIMP3=tris[1-diphenylphosphino)-3-methyl-1H-indol-2-yl]methane) with AgBF4 and Mo(CO)3(NCCH3)3 leads to Ag(HTIMP3)BF4 and Mo(CO)3(HTIMP3), respectively. The metal centre is coordinated to the three phosphorus atoms of the HTIMP3 ligand, which adopts a facial coordination mode, placing a H-Csp3 hydrogen atom at the apical position close to the metal centre. The solid-state structure of Mo(CO)3(HTIMP3) has been determined by X-ray crystallography, and the data have been used as input parameters for obtaining the optimised geometry of the complex using the B3PW91 functional. The silver structure has been modelled from the X-ray parameters of the molybdenum structure. In addition, theoretical calculations on the H-Csp3 downfield shift upon metal coordination has also been performed. They reproduce the experimental H-Csp3 chemical shifts well and supports that proton deshielding is mainly due to the presence of the metal, since the hydrogen is already located in the cone created by the aromatic-phosphino arms in the free ligand.

Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift† †Electronic supplementary information (ESI) available: Experimental and computational details, NMR spectra, results of NMR calculations and NCS analysis, graphical representation of shielding tensors, molecular orbital diagrams of selected compounds, optimized structures for all calculated species. See DOI: 10.1039/c7sc05039a

Science.gov (United States)

Gordon, Christopher P.; Yamamoto, Keishi; Searles, Keith; Shirase, Satoru

2018-01-01

Metal alkylidenes, which are key organometallic intermediates in reactions such as olefination or alkene and alkane metathesis, are typically generated from metal dialkyl compounds [M](CH2R)2 that show distinctively deshielded chemical shifts for their α-carbons. Experimental solid-state NMR measurements combined with DFT/ZORA calculations and a chemical shift tensor analysis reveal that this remarkable deshielding originates from an empty metal d-orbital oriented in the M–Cα–Cα′ plane, interacting with the Cα p-orbital lying in the same plane. This π-type interaction inscribes some alkylidene character into Cα that favors alkylidene generation via α-H abstraction. The extent of the deshielding and the anisotropy of the alkyl chemical shift tensors distinguishes [M](CH2R)2 compounds that form alkylidenes from those that do not, relating the reactivity to molecular orbitals of the respective molecules. The α-carbon chemical shifts and tensor orientations thus predict the reactivity of metal alkyl compounds towards alkylidene generation. PMID:29675237

Detection of metal stress in boreal forest species using the 0.67-micron chlorophyll absorption band

Science.gov (United States)

Singhroy, Vernon H.; Kruse, Fred A.

1991-01-01

Several recent studies have shown that a shift of the red-edge inflection near 0.70 micron in vegetation reflectance spectra is an indicator of metal stress, partially attributable to changes in chlorophyll concentration. This 'red-edge shift', however, is difficult to detect and has been reported both toward longer (red) and shorter (blue) wavelengths. Our work demonstrates that direct measurement of the depth and width of the chlorophyll absorption band at 0.67 micron using digital feature extraction and absorption band characterization procedures developed for the analysis of mineral spectra is a more consistent indicator of metal stress. Additionally, the magnitude of these parameters is generally greater than that of the red edge shift and thus should be more amenable to detection and mapping using field and aircraft spectrometers.

MADR: metal artifact detection and reduction

Science.gov (United States)

Jaiswal, Sunil Prasad; Ha, Sungsoo; Mueller, Klaus

2016-04-01

Metal in CT-imaged objects drastically reduces the quality of these images due to the severe artifacts it can cause. Most metal artifacts reduction (MAR) algorithms consider the metal-affected sinogram portions as the corrupted data and replace them via sophisticated interpolation methods. While these schemes are successful in removing the metal artifacts, they fail to recover some of the edge information. To address these problems, the frequency shift metal artifact reduction algorithm (FSMAR) was recently proposed. It exploits the information hidden in the uncorrected image and combines the high frequency (edge) components of the uncorrected image with the low frequency components of the corrected image. Although this can effectively transfer the edge information of the uncorrected image, it also introduces some unwanted artifacts. The essential problem of these algorithms is that they lack the capability of detecting the artifacts and as a result cannot discriminate between desired and undesired edges. We propose a scheme that does better in these respects. Our Metal Artifact Detection and Reduction (MADR) scheme constructs a weight map which stores whether a pixel in the uncorrected image belongs to an artifact region or a non-artifact region. This weight matrix is optimal in the Linear Minimum Mean Square Sense (LMMSE). Our results demonstrate that MADR outperforms the existing algorithms and ensures that the anatomical structures close to metal implants are better preserved.

Metallic substrates for high temperature superconductors

Science.gov (United States)

Truchan, Thomas G.; Miller, Dean J.; Goretta, Kenneth C.; Balachandran, Uthamalingam; Foley, Robert

2002-01-01

A biaxially textured face-centered cubic metal article having grain boundaries with misorientation angles greater than about 8.degree. limited to less than about 1%. A laminate article is also disclosed having a metal substrate first rolled to at least about 95% thickness reduction followed by a first annealing at a temperature less than about 375.degree. C. Then a second rolling operation of not greater than about 6% thickness reduction is provided, followed by a second annealing at a temperature greater than about 400.degree. C. A method of forming the metal and laminate articles is also disclosed.

Modulation of the effective work function of a TiN metal gate for NMOS requisition with Al incorporation

International Nuclear Information System (INIS)

Han Kai; Ma Xueli; Yang Hong; Wang Wenwu

2013-01-01

The effect of Al incorporation on the effective work function (EWF) of TiN metal gate was systematically investigated. Metal—oxide—semiconductor (MOS) capacitors with W/TiN/Al/TiN gate stacks were used to fulfill this purpose. Different thickness ratios of Al to TiN and different post metal annealing (PMA) conditions were employed. Significant shift of work function towards to Si conduction band was observed, which was suitable for NMOS and the magnitude of shift depends on the processing conditions. (semiconductor technology)

Semiconductor color-center structure and excitation spectra: Equation-of-motion coupled-cluster description of vacancy and transition-metal defect photoluminescence

Science.gov (United States)

Lutz, Jesse J.; Duan, Xiaofeng F.; Burggraf, Larry W.

2018-03-01

Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the relative quality of various EOMCC and TD-DFT methods for (i) energy-ordering potential ground states differing incrementally in charge and multiplicity, (ii) accurately reproducing experimentally measured photoluminescence peaks, and (iii) energy-ordering defects of different types occurring within a given polytype. The extensibility of this approach to transition-metal defects is also tested by applying it to silicon-substituted chromium defects in SiC and comparing with measurements. It is demonstrated that, when used in conjunction with SIMOMM-optimized geometries, EOMCC-based methods can provide a reliable prediction of the ground-state charge and multiplicity, while also giving a quantitative description of the photoluminescence spectra, accurate to within 0.1 eV of measurement for all cases considered.

Structural studies on metal-serum albumin. 4

International Nuclear Information System (INIS)

Zhou Yongquia; Hu Xuying; Dou Chao; Liu Hong; Wang Sheyi; Shen Panwen

1992-01-01

There have been no detailed and reliable studies on the environment and configuration of Zn(II), Cd(II) and Hg(II) in the metal centers of human serum albumin and bovine serum albumin to date. In this paper the authentic evidence for the involvement of the cystinyl sulfur atoms in the ligation to the zinc group ions has been obtained from the X-ray photoelectron spectra. To belief that each of the zinc group ions possesses several binding sites in human- and bovine serum albumin and is bound to the deprotonated thiol group (-RS - ) of the cysteinyl residues to form tetrahedral and linear metal centers has been further confirmed by the treatment of ligand to metal charge transfer data with Jorgensen's method. According to these results, it was inferred that these binding sites may be located at the 17 disulfide bridges, most likely at the 7 pairs of adjacent disulfide bridges between positions 75 and 567, in the serum albumin. (author). 42 refs.; 5 figs

Patient-centered outcomes research in radiology: trends in funding and methodology.

Science.gov (United States)

Lee, Christoph I; Jarvik, Jeffrey G

2014-09-01

The creation of the Patient-Centered Outcomes Research Trust Fund and the Patient-Centered Outcomes Research Institute (PCORI) through the Patient Protection and Affordable Care Act of 2010 presents new opportunities for funding patient-centered comparative effectiveness research (CER) in radiology. We provide an overview of the evolution of federal funding and priorities for CER with a focus on radiology-related priority topics over the last two decades, and discuss the funding processes and methodological standards outlined by PCORI. We introduce key paradigm shifts in research methodology that will be required on the part of radiology health services researchers to obtain competitive federal grant funding in patient-centered outcomes research. These paradigm shifts include direct engagement of patients and other stakeholders at every stage of the research process, from initial conception to dissemination of results. We will also discuss the increasing use of mixed methods and novel trial designs. One of these trial designs, the pragmatic trial, has the potential to be readily applied to evaluating the effectiveness of diagnostic imaging procedures and imaging-based interventions among diverse patient populations in real-world settings. Copyright © 2014 AUR. Published by Elsevier Inc. All rights reserved.

Structural biology of the lanthanides-mining rare earths in the Protein Data Bank.

Science.gov (United States)

Djinovic-Carugo, Kristina; Carugo, Oliviero

2015-02-01

With its about 100,000 three-dimensional structures, the Protein Data Bank is a copious source of information: it contains also some hundreds of structures of macromolecules complexed with lanthanide cations, which are examined here. These cations, which are found in a wide variety of protein types, were introduced to determine the structures, by exploiting their anomalous dispersion (in crystallographic studies, where they are also used as crystallization additives) or the paramagnetic pseudocontact shifts (in NMR analyses). The coordination numbers in the first coordination sphere are very variable, though they tend to be close to those that are observed in small molecules or in water solution. The coordination polyhedra are also quite variable as it can be expected for large cations. Interestingly, lanthanide cations are frequently observed in packing bridges between symmetry equivalent molecules in crystals, where they tend to form polynuclear complexes, with up to seven cations bridged by water/hydroxide ligands. Copyright © 2014 Elsevier Inc. All rights reserved.

Metal balance shift induced in small fresh water fish by several environmental stresses

International Nuclear Information System (INIS)

Yukawa, Masae; Iso, Hiroyuki; Kodama, Kumiko; Imaseki, Hitoshi; Aoki, Kazuko; Ishikawa, Yuji

2005-01-01

Balance of essential elements in organisms might be changed by environmental stresses. Small fresh water fish, Medaka, was burdened with X-ray irradiation (total dose: 17 Gy), keeping in salty water (70% NaCl of sea water) and keeping in metal containing water (10 ppm of Cr and Co). These stresses are not lethal doses. Essential elements in liver, gall bladder, kidney, spleen, heart and brain in the stress-loaded fish were measured by PIXE method and compared with a control fish to determine the effect of the stresses. Various changes of the elemental contents were observed. Effect of X-ray irradiation was the smallest among the stresses. Relatively high content elements such as P, S, Cl and K were hardly affected with the stresses examined in this work. The effect of Cr on the metal balance seems to be larger than the other stresses. As PIXE method can analyze many elements in a small sample simultaneously, change of elemental distribution in small organisms induced by environmental stresses can be determined readily. (author)

Living Colloidal Metal Particles from Solvated Metal Atoms. Clustering of Metal Atoms in Organic Media 15.

Science.gov (United States)

1986-09-23

attributed to these solutions, especially toward heart disease. And in 1618 Antoni published Panacea Aurea : Auro Potabile 4 which centered on the...probably a slow process (discussed next under the electrophoresis section ). Electrophoresis: Electrophoresis, the movement of charged particles in...electrical properties. Experimental Section Preparation of a Typical Au-Acetone Colloid The metal atom reactor has been described previo sly. 3 9 ’ 5 9 ’ 6 0

DISCOVERY OF LOW-METALLICITY STARS IN THE CENTRAL PARSEC OF THE MILKY WAY

Energy Technology Data Exchange (ETDEWEB)

Do, Tuan [Dunlap Institute for Astronomy and Astrophysics, University of Toronto, 50 St. George Street, Toronto, ON M5S 3H4 (Canada); Kerzendorf, Wolfgang; Støstad, Morten [Department of Astronomy and Astrophysics, University of Toronto, 50 St. George Street, Toronto, ON M5S 3H4 (Canada); Winsor, Nathan [Grenfell Campus—Memorial University of Newfoundland, St. John’s, NL A1B 3X9 (Canada); Morris, Mark R.; Ghez, Andrea M. [UCLA Galactic Center Group, Physics and Astronomy Department, UCLA, Los Angeles, CA 90095-1547 (United States); Lu, Jessica R., E-mail: tdo@astro.ucla.edu [Institute for Astronomy, University of Hawaii, Honolulu, HI (United States)

2015-08-20

We present a metallicity analysis of 83 late-type giants within the central 1 pc of the Milky Way. K-band spectroscopy of these stars was obtained with the medium spectral resolution integral-field spectrograph NIFS on Gemini North using laser-guided star adaptive optics. Using spectral template fitting with the MARCS synthetic spectral grid, we find that there is a large variation in the metallicity, with stars ranging from [M/H] < −1.0 to above solar metallicity. About 6% of the stars have [M/H] < −0.5. This result is in contrast to previous observations with smaller samples that show stars at the Galactic center having approximately solar metallicity with only small variations. Our current measurement uncertainties are dominated by systematics in the model, especially at [M/H] > 0, where there are stellar lines not represented in the model. However, the conclusion that there are low-metallicity stars, as well as large variations in metallicity, is robust. The metallicity may be an indicator of the origin of these stars. The low-metallicity population is consistent with that of globular clusters in the Milky Way, but their small fraction likely means that globular cluster infall is not the dominant mechanism for forming the Milky Way nuclear star cluster. The majority of stars are at or above solar metallicity, which suggests they were formed closer to the Galactic center or from the disk. In addition, our results indicate that it will be important for star formation history analyses using red giants at the Galactic center to consider the effect of varying metallicity.

Metals: In Sickness and in Health

Science.gov (United States)

... They make vital functions like respiration, circulation and reproduction possible. Metals like iron (Fe), zinc (Zn) and ... zinc helps regulate communication between two types of brain cells in the hippocampus, the brain's center of ...

Determination of Insulator-to-Semiconductor Transition in Sol-Gel Oxide Semiconductors Using Derivative Spectroscopy.

Science.gov (United States)

Lee, Woobin; Choi, Seungbeom; Kim, Kyung Tae; Kang, Jingu; Park, Sung Kyu; Kim, Yong-Hoon

2015-12-23

We report a derivative spectroscopic method for determining insulator-to-semiconductor transition during sol-gel metal-oxide semiconductor formation. When an as-spun sol-gel precursor film is photochemically activated and changes to semiconducting state, the light absorption characteristics of the metal-oxide film is considerable changed particularly in the ultraviolet region. As a result, a peak is generated in the first-order derivatives of light absorption ( A' ) vs. wavelength (λ) plots, and by tracing the peak center shift and peak intensity, transition from insulating-to-semiconducting state of the film can be monitored. The peak generation and peak center shift are described based on photon-energy-dependent absorption coefficient of metal-oxide films. We discuss detailed analysis method for metal-oxide semiconductor films and its application in thin-film transistor fabrication. We believe this derivative spectroscopy based determination can be beneficial for a non-destructive and a rapid monitoring of the insulator-to-semiconductor transition in sol-gel oxide semiconductor formation.

OptiCentric lathe centering machine

Science.gov (United States)

Buß, C.; Heinisch, J.

2013-09-01

High precision optics depend on precisely aligned lenses. The shift and tilt of individual lenses as well as the air gap between elements require accuracies in the single micron regime. These accuracies are hard to meet with traditional assembly methods. Instead, lathe centering can be used to machine the mount with respect to the optical axis. Using a diamond turning process, all relevant errors of single mounted lenses can be corrected in one post-machining step. Building on the OptiCentric® and OptiSurf® measurement systems, Trioptics has developed their first lathe centering machines. The machine and specific design elements of the setup will be shown. For example, the machine can be used to turn optics for i-line steppers with highest precision.

Shifting schedules: the health effects of reorganizing shift work.

Science.gov (United States)

Bambra, Clare L; Whitehead, Margaret M; Sowden, Amanda J; Akers, Joanne; Petticrew, Mark P

2008-05-01

Approximately one fifth of workers are engaged in some kind of shift work. The harmful effects of shift work on the health and work-life balance of employees are well known. A range of organizational interventions has been suggested to address these negative effects. This study undertook the systematic review (following Quality Of Reporting Of Meta [QUORUM] analyses guidelines) of experimental and quasi-experimental studies, from any country (in any language) that evaluated the effects on health and work-life balance of organizational-level interventions that redesign shift work schedules. Twenty-seven electronic databases (medical, social science, economic) were searched. Data extraction and quality appraisal were carried out by two independent reviewers. Narrative synthesis was performed. The review was conducted between October 2005 and November 2006. Twenty-six studies were found relating to a variety of organizational interventions. No one type of intervention was found to be consistently harmful to workers. However, three types were found to have beneficial effects on health and work-life balance: (1) switching from slow to fast rotation, (2) changing from backward to forward rotation, and (3) self-scheduling of shifts. Improvements were usually at little or no direct organizational cost. However, there were concerns about the generalizability of the evidence, and no studies reported on impacts on health inequalities. This review reinforces the findings of epidemiologic and laboratory-based research by suggesting that certain organizational-level interventions can improve the health of shift workers, their work-life balance, or both. This evidence could be useful when designing interventions to improve the experience of shift work.

Phase-shifted Bragg grating inscription in PMMA microstructured POF using 248 nm UV radiation

DEFF Research Database (Denmark)

Pereira, L.; Pospori, A.; Antunes, Paulo

2017-01-01

In this work we experimentally validate and characterize the first phase-shifted polymer optical fiber Bragg gratings (PS-POFBGs) produced using a single pulse from a 248 nm krypton fluoride laser. A single-mode poly (methyl methacrylate) optical fiber with a core doped with benzyl dimethyl ketal...... for photosensitivity improvement was used. A uniform phase mask customized for 850 nm grating inscription was used to inscribe these Bragg structures. The phase shift defect was created directly during the grating inscription process by placing a narrow blocking aperture in the center of the UV beam. The produced high...

Metal-Ligand Cooperative Reactivity in the (pseudo)-Dearomatized PNX(P) Systems: the Influence of the Zwitterionic Form in Dearomatized Pincer Complexes

KAUST Repository

Goncalves, Theo

2017-09-01

The concept of aromaticity in pincer ligands and complexes was discussed in order to provide insights into their metal-ligand cooperative activities. The aromatic PNx(P) and dearomatized PNx(P)* pincer ligands and the corresponding transition metal complexes were studied with the nucleus-independent chemical shift (NICSzz), anisotropy of the current (induced) density (ACID), isochemical shielding surfaces (ICSSzz), harmonic oscillator model of aromaticity (HOMA), MCBO, Shannon aromaticity, and natural bond order (NBO) analyses. The study on the model systems showed that for the dearomatized species the decrease of the NICS(1)zz value comes with the larger contribution of the aromatic zwitterionic mesomeric form. In all examples, the incorporation of the metal center into the pincer ligand decreases the NICS(1)zz values. The DFT calculations support the dearomatized pyridine ring in PNP* or PNN* ligand indeed being nonaromatic, in contrast to the PN3(P)* ligand which has partial aromatic character due to the larger contribution of the zwitterionic resonance structure. The difference in aromaticity between the rings contributes to the thermodynamic balance of the metal ligand cooperative reactions, changing the energetics of the process when different dearomatized pincer ligands are used. This was further exemplified by aromaticity analysis of the heterolytic hydrogen cleavage reaction of ruthenium PNN complexes of Milstein and the PN3 of Huang, with similar geometries but distinctive thermodynamic preference.

Metal-Ligand Cooperative Reactivity in the (pseudo)-Dearomatized PNX(P) Systems: the Influence of the Zwitterionic Form in Dearomatized Pincer Complexes

KAUST Repository

Goncalves, Theo; Huang, Kuo-Wei

2017-01-01

The concept of aromaticity in pincer ligands and complexes was discussed in order to provide insights into their metal-ligand cooperative activities. The aromatic PNx(P) and dearomatized PNx(P)* pincer ligands and the corresponding transition metal complexes were studied with the nucleus-independent chemical shift (NICSzz), anisotropy of the current (induced) density (ACID), isochemical shielding surfaces (ICSSzz), harmonic oscillator model of aromaticity (HOMA), MCBO, Shannon aromaticity, and natural bond order (NBO) analyses. The study on the model systems showed that for the dearomatized species the decrease of the NICS(1)zz value comes with the larger contribution of the aromatic zwitterionic mesomeric form. In all examples, the incorporation of the metal center into the pincer ligand decreases the NICS(1)zz values. The DFT calculations support the dearomatized pyridine ring in PNP* or PNN* ligand indeed being nonaromatic, in contrast to the PN3(P)* ligand which has partial aromatic character due to the larger contribution of the zwitterionic resonance structure. The difference in aromaticity between the rings contributes to the thermodynamic balance of the metal ligand cooperative reactions, changing the energetics of the process when different dearomatized pincer ligands are used. This was further exemplified by aromaticity analysis of the heterolytic hydrogen cleavage reaction of ruthenium PNN complexes of Milstein and the PN3 of Huang, with similar geometries but distinctive thermodynamic preference.

Development of Metal Plate with Internal Structure Utilizing the Metal Injection Molding (MIM Process

Directory of Open Access Journals (Sweden)

Kwangho Shin

2013-12-01

Full Text Available In this study, we focus on making a double-sided metal plate with an internal structure, such as honeycomb. The stainless steel powder was used in the metal injection molding (MIM process. The preliminary studies were carried out for the measurement of the viscosity of the stainless steel feedstock and for the prediction of the filling behavior through Computer Aided Engineering (CAE simulation. PE (high density polyethylene (HDPE and low density polyethylene (LDPE and polypropylene (PP resins were used to make the sacrificed insert with a honeycomb structure using a plastic injection molding process. Additionally, these sacrificed insert parts were inserted in the metal injection mold, and the metal injection molding process was carried out to build a green part with rectangular shape. Subsequently, debinding and sintering processes were adopted to remove the sacrificed polymer insert. The insert had a suitable rigidity that was able to endure the filling pressure. The core shift analysis was conducted to predict the deformation of the insert part. The 17-4PH feedstock with a low melting temperature was applied. The glass transition temperature of the sacrificed polymer insert would be of a high grade, and this insert should be maintained during the MIM process. Through these processes, a square metal plate with a honeycomb structure was made.

Bovine Serum Albumin Metal Complexes for Mimic of SOD

Indian Academy of Sciences (India)

Key Lab. Eco-Environment-Related Polymer Materials of Ministry of Education, Key Lab. ... scaffold and the metal complex functioned as the catalytic active center. ... small molecule.22 It is found that the antioxidative ... and absence, respectively, of the measured compound. ... monitor the interaction of metal ions with BSA.

Lattice Location of Transition Metals in Semiconductors

CERN Multimedia

2002-01-01

%IS366 %title\\\\ \\\\Transition metals (TMs) in semiconductors have been the subject of considerable research for nearly 40 years. This is due both to their role as important model impurities for deep centers in semiconductors, and to their technological impact as widespread contaminants in Si processing, where the miniaturization of devices requires to keep their sheet concentration below 10$^{10}$ cm$^{-2}$. As a consequence of the low TM solubility, conventional ion beam methods for direct lattice location have failed completely in identifying the lattice sites of isolated transition metals. Although electron paramagnetic resonance (EPR) has yielded valuable information on a variety of TM centers, it has been unable to detect certain defects considered by theory, e.g., isolated interstitial or substitutional Cu in Si. The proposed identity of other EPR centers such as substitutional Fe in Si, still needs confirmation by additional experimental methods. As a consequence, the knowledge on the structural propert...

Feasibility Study on 3-D Printing of Metallic Structural Materials with Robotized Laser-Based Metal Additive Manufacturing

Science.gov (United States)

Ding, Yaoyu; Kovacevic, Radovan

2016-07-01

Metallic structural materials continue to open new avenues in achieving exotic mechanical properties that are naturally unavailable. They hold great potential in developing novel products in diverse industries such as the automotive, aerospace, biomedical, oil and gas, and defense. Currently, the use of metallic structural materials in industry is still limited because of difficulties in their manufacturing. This article studied the feasibility of printing metallic structural materials with robotized laser-based metal additive manufacturing (RLMAM). In this study, two metallic structural materials characterized by an enlarged positive Poisson's ratio and a negative Poisson's ratio were designed and simulated, respectively. An RLMAM system developed at the Research Center for Advanced Manufacturing of Southern Methodist University was used to print them. The results of the tensile tests indicated that the printed samples successfully achieved the corresponding mechanical properties.

Thermotolerance of apple tree leaves probed by chlorophyll a fluorescence and modulated 820 nm reflection during seasonal shift.

Science.gov (United States)

Duan, Ying; Zhang, Mengxia; Gao, Jin; Li, Pengmin; Goltsev, Vasilij; Ma, Fengwang

2015-11-01

During the seasonal shift from June to August, air temperatures increase. To explore how apple trees improve their thermotolerance during this shift, we examined the photochemical reaction capacity of apple tree leaves by simultaneous measurement of prompt chlorophyll fluorescence, delayed chlorophyll fluorescence, and modulated 820 nm reflection at varying temperatures. It was found that the reaction centers and antennae of photosystem II (PSII) and photosystem I (PSI), the donor side of PSII, the electron transfer capacity from QA to QB, and the reoxidation capacity of plastoquinol were all sensitive to heat stress, particularly in June. As the season shifted, apple tree leaves improved in thermotolerance. Interestingly, the acclimation to seasonal shift enhanced the thermotolerance of PSII and PSI reaction centers more than that of their antennae, and the activity of PSII more than that of PSI. This may be a strategy for plant adaptation to changes in environmental temperatures. In addition, results from prompt and delayed fluorescence, as well as modulated 820 nm reflection corroborate each other. We suggest that the simultaneous measurement of the three independent signals may provide more information on thermal acclimation mechanisms of photochemical reactions in plant leaves. Copyright © 2015 Elsevier B.V. All rights reserved.

A unique, fast-forwards rotating schedule with 12-h long shifts prevents chronic sleep debt.

Science.gov (United States)

Fischer, Dorothee; Vetter, Céline; Oberlinner, Christoph; Wegener, Sven; Roenneberg, Till

2016-01-01

Sleep debt--together with circadian misalignment--is considered a central factor for adverse health outcomes associated with shift work. Here, we describe in detail sleep-wake behavior in a fast-forward rotating 12-h shift schedule, which involves at least 24 hours off after each shift and thus allows examining the role of immediate recovery after shift-specific sleep debt. Thirty-five participants at two chemical plants in Germany were chronotyped using the Munich ChronoType Questionnaire for Shift-Workers (MCTQ(Shift)) and wore actimeters throughout the two-week study period. From these actimetry recordings, we computed sleep and nap duration, social jetlag (a measure of circadian misalignment), and the daily timing of activity and sleep (center of gravity and mid-sleep, respectively). We observed that the long off-work periods between each shift create a fast alternation between shortened (mean ± standard deviation, 5h 17min ± 56min) and extended (8h 25min ± 72min) sleep episodes resulting in immanent reductions of sleep debt. Additionally, extensive napping of early chronotypes (up to 3 hours before the night shift) statistically compensated short sleep durations after the night shift. Partial rank correlations showed chronotype-dependent patterns of sleep and activity that were similar to those previously described in 8-h schedules; however, sleep before the day shift did not differ between chronotypes. Our findings indicate that schedules preventing a build-up of chronic sleep debt may reduce detrimental effects of shift work irrespective of shift duration. Prospective studies are needed to further elucidate the relationship between sleep, the circadian system, and health and safety hazards.

Josephson shift registers

International Nuclear Information System (INIS)

Przybysz, J.X.

1989-01-01

This paper gives a review of Josephson shift register circuits that were designed, fabricated, or tested, with emphasis on work in the 1980s. Operating speed is most important, since it often limits system performance. Older designs used square-wave clocks, but most modern designs use offset sine waves, with either two or three phases. Operating margins and gate bias uniformity are key concerns. The fastest measured Josephson shift register operated at 2.3 GHz, which compares well with a GaAs shift register that consumes 250 times more power. The difficulties of high-speed testing have prevented many Josephson shift registers from being operated at their highest speeds. Computer simulations suggest that 30-GHz operation is possible with current Nb/Al 2 O 3 /Nb technology. Junctions with critical current densities near 10 kA/cm 2 would make 100-GHz shift registers feasible

Alertness, performance and off-duty sleep on 8-hour and 12-hour night shifts in a simulated continuous operations control room setting

Energy Technology Data Exchange (ETDEWEB)

Baker, T.L. [Institute for Circadian Physiology, Boston, MA (United States)

1995-04-01

A growing number of nuclear power plants in the United States have adopted routine 12-hr shift schedules. Because of the potential impact that extended work shifts could have on safe and efficient power plant operation, the U.S. Nuclear Regulatory Commission funded research on 8-hr and 12-hr shifts at the Human Alertness Research Center (HARC) in Boston, Massachusetts. This report describes the research undertaken: a study of simulated 8-hr and 12-hr work shifts that compares alertness, speed, and accuracy at responding to simulator alarms, and relative cognitive performance, self-rated mood and vigor, and sleep-wake patterns of 8-hr versus 12-hr shift workers.

Alertness, performance and off-duty sleep on 8-hour and 12-hour night shifts in a simulated continuous operations control room setting

International Nuclear Information System (INIS)

Baker, T.L.

1995-04-01

A growing number of nuclear power plants in the United States have adopted routine 12-hr shift schedules. Because of the potential impact that extended work shifts could have on safe and efficient power plant operation, the U.S. Nuclear Regulatory Commission funded research on 8-hr and 12-hr shifts at the Human Alertness Research Center (HARC) in Boston, Massachusetts. This report describes the research undertaken: a study of simulated 8-hr and 12-hr work shifts that compares alertness, speed, and accuracy at responding to simulator alarms, and relative cognitive performance, self-rated mood and vigor, and sleep-wake patterns of 8-hr versus 12-hr shift workers

Transition-Metal-Controlled Inorganic Ligand-Supported Non-Precious Metal Catalysts for the Aerobic Oxidation of Amines to Imines.

Science.gov (United States)

Yu, Han; Zhai, Yongyan; Dai, Guoyong; Ru, Shi; Han, Sheng; Wei, Yongge

2017-10-09

Most state-of-art transition-metal catalysts usually require organic ligands, which are essential for controlling the reactivity and selectivity of reactions catalyzed by transition metals. However, organic ligands often suffer from severe problems including cost, toxicity, air/moisture sensitivity, and being commercially unavailable. Herein, we show a simple, mild, and efficient aerobic oxidation procedure of amines using inorganic ligand-supported non-precious metal catalysts 1, (NH 4 ) n [MMo 6 O 18 (OH) 6 ] (M=Cu 2+ ; Fe 3+ ; Co 3+ ; Ni 2+ ; Zn 2+ , n=3 or 4), synthesized by a simple one-step method in water at 100 °C, demonstrating that the catalytic activity and selectivity can be significantly improved by changing the central metal atom. In the presence of these catalysts, the catalytic oxidation of primary and secondary amines, as well as the coupling of alcohols and amines, can smoothly proceed to afford various imines with O 2 (1 atm) as the sole oxidant. In particular, the catalysts 1 have transition-metal ion core, and the planar arrangement of the six Mo VI centers at their highest oxidation states around the central heterometal can greatly enhance the Lewis acidity of catalytically active sites, and also enable the electrons in the center to delocalize onto the six edge-sharing MO 6 units, in the same way as ligands in traditional organometallic complexes. The versatility of this methodology maybe opens a path to catalytic oxidation through inorganic ligand-coordinated metal catalysis. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Detection of an inhibitory cortical gradient underlying peak shift in learning: a neural basis for a false memory.

Science.gov (United States)

Miasnikov, Alexandre A; Weinberger, Norman M

2012-11-01

Experience often does not produce veridical memory. Understanding false attribution of events constitutes an important problem in memory research. "Peak shift" is a well-characterized, controllable phenomenon in which human and animal subjects that receive reinforcement associated with one sensory stimulus later respond maximally to another stimulus in post-training stimulus generalization tests. Peak shift ordinarily develops in discrimination learning (reinforced CS+, unreinforced CS-) and has long been attributed to the interaction of an excitatory gradient centered on the CS+ and an inhibitory gradient centered on the CS-; the shift is away from the CS-. In contrast, we have obtained peak shifts during single tone frequency training, using stimulation of the cholinergic nucleus basalis (NB) to implant behavioral memory into the rat. As we also recorded cortical activity, we took the opportunity to investigate the possible existence of a neural frequency gradient that could account for behavioral peak shift. Behavioral frequency generalization gradients (FGGs, interruption of ongoing respiration) were determined twice before training while evoked potentials were recorded from the primary auditory cortex (A1), to obtain a baseline gradient of "habituatory" neural decrement. A post-training behavioral FGG obtained 24h after three daily sessions of a single tone paired with NB stimulation (200 trials/day) revealed a peak shift. The peak of the FGG was at a frequency lower than the CS while the cortical inhibitory gradient was at a frequency higher than the CS frequency. Further analysis indicated that the frequency location and magnitude of the gradient could account for the behavioral peak shift. These results provide a neural basis for a systematic case of memory misattribution and may provide an animal model for the study of the neural bases of a type of "false memory". Published by Elsevier Inc.

Element specificity of ortho-positronium annihilation for alkali-metal loaded SiO2 glasses.

Science.gov (United States)

Sato, K; Hatta, T

2015-03-07

Momentum distributions associated with ortho-positronium (o-Ps) pick-off annihilation photon are often influenced by light elements, as, e.g., carbon, oxygen, and fluorine. This phenomenon, so-called element specificity of o-Ps pick-off annihilation, has been utilized for studying the elemental environment around the open spaces. To gain an insight into the element specificity of o-Ps pick-off annihilation, the chemical shift of oxygen 1s binding energy and the momentum distributions associated with o-Ps pick-off annihilation were systematically investigated for alkali-metal loaded SiO2 glasses by means of X-ray photoelectron spectroscopy and positron-age-momentum correlation spectroscopy, respectively. Alkali metals introduced into the open spaces surrounded by oxygen atoms cause charge transfer from alkali metals to oxygen atoms, leading to the lower chemical shift for the oxygen 1s binding energy. The momentum distribution of o-Ps localized into the open spaces is found to be closely correlated with the oxygen 1s chemical shift. This correlation with the deepest 1s energy level evidences that the element specificity of o-Ps originates from pick-off annihilation with orbital electrons, i.e., dominantly with oxygen 2p valence electrons and s electrons with lower probability.

Spectroscopic Comparison of Metal-rich RRab Stars of the Galactic Field with their Metal-poor Counterparts

Energy Technology Data Exchange (ETDEWEB)

Chadid, Merieme [Université Nice Sophia–Antipolis, Observatoire de la Côte dAzur, UMR 7293, Parc Valrose, F-06108, Nice Cedex 02 (France); Sneden, Christopher [Department of Astronomy and McDonald Observatory, The University of Texas, Austin, TX 78712 (United States); Preston, George W., E-mail: chadid@unice.fr, E-mail: chris@verdi.as.utexas.edu, E-mail: gwp@obs.carnegiescience.edu [Carnegie Observatories, 813 Santa Barbara Street, Pasadena, CA 91101 (United States)

2017-02-01

We investigate atmospheric properties of 35 stable RRab stars that possess the full ranges of period, light amplitude, and metal abundance found in Galactic RR Lyrae stars. Our results are derived from several thousand echelle spectra obtained over several years with the du Pont telescope of Las Campanas Observatory. Radial velocities of metal lines and the H α line were used to construct curves of radial velocity versus pulsation phase. From these we estimated radial velocity amplitudes for metal lines (formed near the photosphere) and H α Doppler cores (formed at small optical depths). We also measured H α emission fluxes when they appear during primary light rises. Spectra shifted to rest wavelengths, binned into small phase intervals, and co-added were used to perform model atmospheric and abundance analyses. The derived metallicities and those of some previous spectroscopic surveys were combined to produce a new calibration of the Layden abundance scale. We then divided our RRab sample into metal-rich (disk) and metal-poor (halo) groups at [Fe/H] = −1.0; the atmospheres of RRab families, so defined, differ with respect to (a) peak strength of H α emission flux, (b) H α radial velocity amplitude, (c) dynamical gravity, (d) stellar radius variation, (e) secondary acceleration during the photometric bump that precedes minimum light, and (f) duration of H α line-doubling. We also detected H α line-doubling during the “bump” in the metal-poor family, but not in the metal-rich one. Although all RRab probably are core helium-burning horizontal branch stars, the metal-rich group appears to be a species sui generis.

Metallization of a Rashba wire by a superconducting layer in the strong-proximity regime

Science.gov (United States)

Reeg, Christopher; Loss, Daniel; Klinovaja, Jelena

2018-04-01

Semiconducting quantum wires defined within two-dimensional electron gases and strongly coupled to thin superconducting layers have been extensively explored in recent experiments as promising platforms to host Majorana bound states. We study numerically such a geometry, consisting of a quasi-one-dimensional wire coupled to a disordered three-dimensional superconducting layer. We find that, in the strong-coupling limit of a sizable proximity-induced superconducting gap, all transverse subbands of the wire are significantly shifted in energy relative to the chemical potential of the wire. For the lowest subband, this band shift is comparable in magnitude to the spacing between quantized levels that arises due to the finite thickness of the superconductor (which typically is ˜500 meV for a 10-nm-thick layer of aluminum); in higher subbands, the band shift is much larger. Additionally, we show that the width of the system, which is usually much larger than the thickness, and moderate disorder within the superconductor have almost no impact on the induced gap or band shift. We provide a detailed discussion of the ramifications of our results, arguing that a huge band shift and significant renormalization of semiconducting material parameters in the strong-coupling limit make it challenging to realize a topological phase in such a setup, as the strong coupling to the superconductor essentially metallizes the semiconductor. This metallization of the semiconductor can be tested experimentally through the measurement of the band shift.

Shifting Attention

Science.gov (United States)

Ingram, Jenni

2014-01-01

This article examines the shifts in attention and focus as one teacher introduces and explains an image that represents the processes involved in a numeric problem that his students have been working on. This paper takes a micro-analytic approach to examine how the focus of attention shifts through what the teacher and students do and say in the…

Enhanced and tunable electric dipole-dipole interactions near a planar metal film

Science.gov (United States)

Zhou, Lei-Ming; Yao, Pei-Jun; Zhao, Nan; Sun, Fang-Wen

2017-08-01

We investigate the enhanced electric dipole-dipole interaction of surface plasmon polaritons (SPPs) supported by a planar metal film waveguide. By taking two nitrogen-vacancy (NV) center electric dipoles in diamond as an example, both the coupling strength and collective relaxation of two dipoles are studied with the numerical Green Function method. Compared to two-dipole coupling on a planar surface, metal film provides stronger and tunable coupling coefficients. Enhancement of the interaction between coupled NV center dipoles could have applications in both quantum information and energy transfer investigation. Our investigation provides systematic results for experimental applications based on a dipole-dipole interaction mediated with SPPs on a planar metal film.

Electronic structure of hcp transition metals

DEFF Research Database (Denmark)

Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

1975-01-01

Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of hybridization, relativistic band shifts, and spin-orbit coupling by the example of Os. By making use of parameters derived from the muffin-tin potential, we discuss trends in the positions and widths of the energy bands, especially the d bands, as a function of the location in the periodic table. The densities...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

Response of a benzoxainone derivative linked to monoaza-15-crown-5 with divalent heavy metals.

Science.gov (United States)

Addleman, R S; Bennett, J; Tweedy, S H; Elshani, S; Wai, C M

1998-08-01

The response of a monoaza-15-crown-5 with an optically active aminobenzoxazinone moiety to divalent cations was investigated. The crown ether was found to undergo a strong emission shift to the blue when complexed with specific divalent metals that have ionic diameters between 1.9-2.4 A. Consequently the photoactive macrocycle is responsive to Mg(2+), Ca(2+), Ba(2+), Sr(2+), Cd(2+), and particularly responsive to Hg(2+)and Pb(2+). Macrocycle emission spectra are shown to be a function of cation concentration. Alkaline metal cations and smaller transition metals ions such as Ni(2+), Co(2+)and Zn(2+)do not cause significant changes in the macrocycle emission spectra. Emission, absorption, and complex stability constants are determined. Mechanisms of cation selectivity and spectral emission shifts are discussed. Challenges involving immobilization of the macrocycle while preserving its spectral response to cations are explored.

In-Situ Electrokinetic Remediation for Metal Contaminated Soils

Science.gov (United States)

2001-03-01

phytoremediation , and electrokinetic extraction. The US Army Environmental Center (USAEC) and Engineer Research and Development Center (ERDC...California (CA) List Metals: Antimony, arsenic, barium, beryllium, cadmium, chromium, cobalt, copper, lead, mercury , molybdenum, nickel, selenium...Comparison Technologies with which electrokinetic remediation must compete are "Dig and Haul", Soil Washing, and Phytoremediation . "Dig and haul

Association between depressive symptoms and morningness-eveningness, sleep duration and rotating shift work in Japanese nurses.

Science.gov (United States)

Togo, Fumiharu; Yoshizaki, Takahiro; Komatsu, Taiki

2017-01-01

Higher depressive symptoms have been reported in rotating shift workers compared with day workers. Depressive symptoms in adults who do not engage in night work have also been shown to be associated with chronotype and sleep duration. This study examines associations between depressive symptoms, morningness-eveningness (i.e. the degree to which people prefer to be active in the morning or the evening), sleep duration and rotating shift work. Japanese nurses (1252 day workers and 1780 rotating shift workers, aged 20-59) were studied using a self-administered questionnaire. The questionnaire covered depressive symptoms, morningness-eveningness, sleep habits and demographic characteristics of the participants. The Center for Epidemiologic Studies Depression Scale (CES-D) was used to determine the levels of depressive symptoms. A Japanese version of the Morningness-Eveningness Questionnaire (MEQ) was used to measure morningness-eveningness. The CES-D score of shift workers was significantly (p shift workers than in day workers. Sleep duration on the day shift was significantly (p shift workers than in day workers. Simple linear regression revealed that the MEQ score, sleep duration on the day shift and current work shift (i.e. rotating shift work) were significantly (p shift work was not. These associations between the MEQ score, the sleep duration and the CES-D score were also confirmed in both day workers and shift workers when the groups were analyzed separately. These results suggest that greater eveningness and shorter sleep duration on the day shift were independently associated with higher levels of depressive symptoms, which may explain associations between rotating shift workers and depressive symptoms. These findings have important implications for the development of novel strategies for preventing poor mental health in day workers and rotating shift workers.

Work shift duration: a review comparing eight hour and 12 hour shift systems.

Science.gov (United States)

Smith, L; Folkard, S; Tucker, P; Macdonald, I

1998-04-01

Shiftwork is now a major feature of working life across a broad range of industries. The features of the shift systems operated can impact on the wellbeing, performance, and sleep of shiftworkers. This paper reviews the current state of knowledge on one major characteristic of shift rotas-namely, shift duration. Evidence comparing the relative effects of eight hour and 12 hour shifts on fatigue and job performance, safety, sleep, and physical and psychological health are considered. At the organisational level, factors such as the mode of system implementation, attitudes towards shift rotas, sickness absence and turnover, overtime, and moonlighting are discussed. Manual and electronic searches of the shiftwork research literature were conducted to obtain information on comparisons between eight hour and 12 hour shifts. The research findings are largely equivocal. The bulk of the evidence suggests few differences between eight and 12 hour shifts in the way they affect people. There may even be advantages to 12 hour shifts in terms of lower stress levels, better physical and psychological wellbeing, improved durations and quality of off duty sleep as well as improvements in family relations. On the negative side, the main concerns are fatigue and safety. It is noted that a 12 hour shift does not equate with being active for only 12 hours. There can be considerable extension of the person's time awake either side of the shift. However, the effects of longer term exposure to extended work days have been relatively uncharted in any systematic way. Longitudinal comparative research into the chronic impact of the compressed working week is needed.

Simulation of changes in heavy metal contamination in farmland soils of a typical manufacturing center through logistic-based cellular automata modeling.

Science.gov (United States)

Qiu, Menglong; Wang, Qi; Li, Fangbai; Chen, Junjian; Yang, Guoyi; Liu, Liming

2016-01-01

A customized logistic-based cellular automata (CA) model was developed to simulate changes in heavy metal contamination (HMC) in farmland soils of Dongguan, a manufacturing center in Southern China, and to discover the relationship between HMC and related explanatory variables (continuous and categorical). The model was calibrated through the simulation and validation of HMC in 2012. Thereafter, the model was implemented for the scenario simulation of development alternatives for HMC in 2022. The HMC in 2002 and 2012 was determined through soil tests and cokriging. Continuous variables were divided into two groups by odds ratios. Positive variables (odds ratios >1) included the Nemerow synthetic pollution index in 2002, linear drainage density, distance from the city center, distance from the railway, slope, and secondary industrial output per unit of land. Negative variables (odds ratios <1) included elevation, distance from the road, distance from the key polluting enterprises, distance from the town center, soil pH, and distance from bodies of water. Categorical variables, including soil type, parent material type, organic content grade, and land use type, also significantly influenced HMC according to Wald statistics. The relative operating characteristic and kappa coefficients were 0.91 and 0.64, respectively, which proved the validity and accuracy of the model. The scenario simulation shows that the government should not only implement stricter environmental regulation but also strengthen the remediation of the current polluted area to effectively mitigate HMC.

Third ventricle midline shift on computed tomography as an alternative to septum pellucidum shift

International Nuclear Information System (INIS)

Santiago, Carlos Francis A.; Oropilla, Jean Quint L; Alvarez, Victor M.

2000-01-01

The cerebral midline shift is measured using the displacement from midline of the third ventricle. It is an easily determined criterion from which CT scans of patients with spontaneous intracerebral hematoma may be investigated. Midline shift is a significant criteria in which to gauge the neurological status of patients. In a retrospective study of 32 patients with spontaneous unilateral intracerebral hemorrhage, a midline third ventricle shift correlated well with septum pellucidum shift. A greater than 7 mm midline third ventricle shift was associated with a significantly lower Glasgow Coma scale score compared a shift less than 7mm. For the septum pellucidum, a greater than 10 mm shift was similarly associated with a significantly lower Glasgow Coma scale score. (Author)

Insomnia in shift work.

Science.gov (United States)

Vallières, Annie; Azaiez, Aïda; Moreau, Vincent; LeBlanc, Mélanie; Morin, Charles M

2014-12-01

Shift work disorder involves insomnia and/or excessive sleepiness associated with the work schedule. The present study examined the impact of insomnia on the perceived physical and psychological health of adults working on night and rotating shift schedules compared to day workers. A total of 418 adults (51% women, mean age 41.4 years), including 51 night workers, 158 rotating shift workers, and 209 day workers were selected from an epidemiological study. An algorithm was used to classify each participant of the two groups (working night or rotating shifts) according to the presence or absence of insomnia symptoms. Each of these individuals was paired with a day worker according to gender, age, and income. Participants completed several questionnaires measuring sleep, health, and psychological variables. Night and rotating shift workers with insomnia presented a sleep profile similar to that of day workers with insomnia. Sleep time was more strongly related to insomnia than to shift work per se. Participants with insomnia in the three groups complained of anxiety, depression, and fatigue, and reported consuming equal amounts of sleep-aid medication. Insomnia also contributed to chronic pain and otorhinolaryngology problems, especially among rotating shift workers. Work productivity and absenteeism were more strongly related to insomnia. The present study highlights insomnia as an important component of the sleep difficulties experienced by shift workers. Insomnia may exacerbate certain physical and mental health problems of shift workers, and impair their quality of life. Copyright © 2014 Elsevier B.V. All rights reserved.

Consumerism: forcing medical practices toward patient-centered care.

Science.gov (United States)

Ozmon, Jeff

2007-01-01

Consumerism has been apart of many industries over the years; now consumerism may change the way many medical practices deliver healthcare. With the advent of consumer-driven healthcare, employers are shifting the decision-making power to their employees. Benefits strategies like health savings accounts and high-deductible insurance plans now allow the patients to control how and where they spend their money on medical care. Practices that seek to attract the more affluent and informed consumers are beginning to institute patient-centered systems designs that invite patients to actively participate in their healthcare. This article will outline the changes in the healthcare delivery system facing medical practices, the importance of patient-centered care, and six strategies to implement to change toward more patient-centered care.

Effects of extended work shifts and shift work on patient safety, productivity, and employee health.

Science.gov (United States)

Keller, Simone M

2009-12-01

It is estimated 1.3 million health care errors occur each year and of those errors 48,000 to 98,000 result in the deaths of patients (Barger et al., 2006). Errors occur for a variety of reasons, including the effects of extended work hours and shift work. The need for around-the-clock staff coverage has resulted in creative ways to maintain quality patient care, keep health care errors or adverse events to a minimum, and still meet the needs of the organization. One way organizations have attempted to alleviate staff shortages is to create extended work shifts. Instead of the standard 8-hour shift, workers are now working 10, 12, 16, or more hours to provide continuous patient care. Although literature does support these staffing patterns, it cannot be denied that shifts beyond the traditional 8 hours increase staff fatigue, health care errors, and adverse events and outcomes and decrease alertness and productivity. This article includes a review of current literature on shift work, the definition of shift work, error rates and adverse outcomes related to shift work, health effects on shift workers, shift work effects on older workers, recommended optimal shift length, positive and negative effects of shift work on the shift worker, hazards associated with driving after extended shifts, and implications for occupational health nurses. Copyright 2009, SLACK Incorporated.

Mathematical Model of Synthesis Catalyst with Local Reaction Centers

Directory of Open Access Journals (Sweden)

I. V. Derevich

2017-01-01

Full Text Available The article considers a catalyst granule with a porous ceramic passive substrate and point active centers on which an exothermic synthesis reaction occurs. A rate of the chemical reaction depends on the temperature according to the Arrhenius law. Heat is removed from the pellet surface in products of synthesis due to heat transfer. In our work we first proposed a model for calculating the steady-state temperature of a catalyst pellet with local reaction centers. Calculation of active centers temperature is based on the idea of self-consistent field (mean-field theory. At first, it is considered that powers of the reaction heat release at the centers are known. On the basis of the found analytical solution, which describes temperature distribution inside the granule, the average temperature of the reaction centers is calculated, which then is inserted in the formula for heat release. The resulting system of transcendental algebraic equations is transformed into a system of ordinary differential equations of relaxation type and solved numerically to achieve a steady-state value. As a practical application, the article considers a Fischer-Tropsch synthesis catalyst granule with active cobalt metallic micro-particles. Cobalt micro-particles are the centers of the exothermic reaction of hydrocarbons macromolecular synthesis. Synthesis occurs as a result of absorption of the components of the synthesis gas on metallic cobalt. The temperature distribution inside the granule for a single local center and reaction centers located on the same granule diameter is found. It was found that there is a critical temperature of reactor exceeding of which leads to significant local overheating of the centers - thermal explosion. The temperature distribution with the local reaction centers is qualitatively different from the granule temperature, calculated in the homogeneous approximation. It is shown that, in contrast to the homogeneous approximation, the

Attitude dynamics and control of a spacecraft using shifting mass distribution

Science.gov (United States)

Ahn, Young Tae

Spacecraft need specific attitude control methods that depend on the mission type or special tasks. The dynamics and the attitude control of a spacecraft with a shifting mass distribution within the system are examined. The behavior and use of conventional attitude control actuators are widely developed and performing at the present time. However, the advantage of a shifting mass distribution concept can complement spacecraft attitude control, save mass, and extend a satellite's life. This can be adopted in practice by moving mass from one tank to another, similar to what an airplane does to balance weight. Using this shifting mass distribution concept, in conjunction with other attitude control devices, can augment the three-axis attitude control process. Shifting mass involves changing the center-of-mass of the system, and/or changing the moments of inertia of the system, which then ultimately can change the attitude behavior of the system. This dissertation consists of two parts. First, the equations of motion for the shifting mass concept (also known as morphing) are developed. They are tested for their effects on attitude control by showing how shifting the mass changes the spacecraft's attitude behavior. Second, a method for optimal mass redistribution is shown using a combinatorial optimization theory under constraints. It closes with a simple example demonstrating an optimal reconfiguration. The procedure of optimal reconfiguration from one mass distribution to another to accomplish attitude control has been demonstrated for several simple examples. Mass shifting could work as an attitude controller for fine-tuning attitude behavior in small satellites. Various constraints can be applied for different situations, such as no mass shift between two tanks connected by a failed pipe or total amount of shifted mass per pipe being set for the time optimum solution. Euler angle changes influenced by the mass reconfiguration are accomplished while stability

Neutron activation analysis of trace metals in the hair and organs of small animals treated chronically with Hg and Mn

International Nuclear Information System (INIS)

Ohmori, S.; Hashimoto, K.

1985-01-01

For the purpose of studying the secretion of exogenous toxic metals into hair, the relation between their concenrations in hair and in organs, and the metal shift Hg or Mn was orally administered to Guinea pigs for protracted periods. The distributions of metals in hair and organs were examined by means of neutron activation analysis. It was found that the administration of Hg at high dose resulted in abnormally high Hg levels in hair from the 2nd dosing week and in organs after 25 weeks of dosing, and in a reduced motor activity after 25 weeks of administration. There occurred metal shifts in hair as well. Administration of Mn at high doses, on the other hand, showed no such biological influences, although a dose-dependent increase of Mn in hair was detected with time. (author)

Cumulative-Phase-Alteration of Galactic-Light Passing Through the Cosmic-Microwave-Background: A New Mechanism for Some Observed Spectral-Shifts

Directory of Open Access Journals (Sweden)

Tank H. K.

2012-07-01

Full Text Available Currently, whole of the measured “cosmological-red-shift ” is interpreted as due to the “metric-expansion-of-space”; so for the required “closer -density” of the universe, we need twenty times more mass-energy than the visible baryonic-matter contained in the universe. This paper proposes a new mechanism, which can account for good per- centage of the red-shift in the extra-galactic-light, greatly reducing the requirement of dark matter-energy. Also, this mechanism can cause a new kin d of blue-shift reported here, and their observational evidences. These spectral-s hifts are proposed to result due to cumulative phase-alteration of extra-galactic-light b ecause of vector-addition of: (i electric-field of extra-galactic-light and (ii that of the cosmic-microwave-background (CMB. Since the center-frequency of CMB is much lower than extra-galactic-light, the cumulative-phase-alteration results in red -shift, observed as an additional contribu- tor to the measured “cosmological red-shift”; and since the center-frequency of CMB is higher than the radio-frequency-signals used to measure velocity of space-probes like: Pioneer-10, Pioneer-11, Galileo and Ulysses, the cum ulative-phase-alteration re- sulted in blue-shift, leading to the interpretation of deceleration of these space-probes. While the galactic-light experiences the red-shift, and th e ranging-signals of the space- probes experience blue -shift, they are comparable in magnitude, providing a supportive- evidence for the new mechanism proposed here. More confirmative-experiments for this new mechanism are also proposed.

The Metal Cation Chelating Capacity of Astaxanthin. Does This Have Any Influence on Antiradical Activity?

Directory of Open Access Journals (Sweden)

Ana Martínez

2012-01-01

Full Text Available In this Density Functional Theory study, it became apparent that astaxanthin (ASTA may form metal ion complexes with metal cations such as Ca+2, Cu+2, Pb+2, Zn+2, Cd+2 and Hg+2. The presence of metal cations induces changes in the maximum absorption bands which are red shifted in all cases. Therefore, in the case of compounds where metal ions are interacting with ASTA, they are redder in color. Moreover, the antiradical capacity of some ASTA-metal cationic complexes was studied by assessing their vertical ionization energy and vertical electron affinity, reaching the conclusion that metal complexes are slightly better electron donors and better electron acceptors than ASTA.

Modelling a Nurse Shift Schedule with Multiple Preference Ranks for Shifts and Days-Off

Directory of Open Access Journals (Sweden)

Chun-Cheng Lin

2014-01-01

Full Text Available When it comes to nurse shift schedules, it is found that the nursing staff have diverse preferences about shift rotations and days-off. The previous studies only focused on the most preferred work shift and the number of satisfactory days-off of the schedule at the current schedule period but had few discussions on the previous schedule periods and other preference levels for shifts and days-off, which may affect fairness of shift schedules. As a result, this paper proposes a nurse scheduling model based upon integer programming that takes into account constraints of the schedule, different preference ranks towards each shift, and the historical data of previous schedule periods to maximize the satisfaction of all the nursing staff's preferences about the shift schedule. The main contribution of the proposed model is that we consider that the nursing staff’s satisfaction level is affected by multiple preference ranks and their priority ordering to be scheduled, so that the quality of the generated shift schedule is more reasonable. Numerical results show that the planned shifts and days-off are fair and successfully meet the preferences of all the nursing staff.

PdZnAl Catalysts for the Reactions of Water-Gas-Shift, Methanol Steam Reforming, and Reverse-Water-Gas-Shift

Energy Technology Data Exchange (ETDEWEB)

Dagle, Robert A.; Platon, Alexandru; Datye, Abhaya K.; Vohs, John M.; Wang, Yong; Palo, Daniel R.

2008-03-07

Pd/ZnO/Al2O3 catalysts were studied for water-gas-shift (WGS), methanol steam reforming, and reverse-water-gas-shift (RWGS) reactions. WGS activity was found to be dependent on the Pd:Zn ratio with a maximum activity obtained at approximately 0.50, which was comparable to that of a commercial Pt-based catalyst. The catalyst stability was demonstrated for 100 hours time-on-stream at a temperature of 3600C without evidence of metal sintering. WGS reaction rates were approximately 1st order with respect to CO concentration, and kinetic parameters were determined to be Ea = 58.3 kJ mol-1 and k0 = 6.1x107 min-1. During methanol steam reforming, the CO selectivities were observed to be lower than the calculated equilibrium values over a range of temperatures and steam/carbon ratios studied while the reaction rate constants were approximately of the same magnitude for both WGS and methanol steam reforming. These results indicate that although Pd/ZnO/Al2O3 are active WGS catalysts, WGS is not involved in methanol steam reforming. RWGS rate constants are on the order of about 20 times lower than that of methanol steam reforming, suggesting that RWGS reaction could be one of the sources for small amount of CO formation in methanol steam reforming.

Shift systems in nuclear power plants - aspects for planning, shift systems, utility practice

International Nuclear Information System (INIS)

Grauf, E.

1986-01-01

This lecture contains the most important aspects of shift structure and shift organisation. The criteria for shift planning involving essential tasks, duties, laws and regulations, medical aspects, social aspects, will be presented. In the Federal Republic of Germany some basic models were established, which will be shown and explained with special reference to the number of teams, size of shift crews and absence regulations. Moreover, the lecture will deal with rotation systems and provisions for the transfer of shift responsibilities. By example of a utility plant commissioning time scale (1300 MW PWR) the practice of shift installations will be shown as well as the most important points of education and training. Within this compass the criteria and requirements for training and education of operational personnel in the Federal Republic of Germany will also be touched. (orig.)

Binding energy and optical properties of an off-center hydrogenic donor impurity in a spherical quantum dot placed at the center of a cylindrical nano-wire

International Nuclear Information System (INIS)

Safarpour, Gh.; Barati, M.; Zamani, A.; Niknam, E.

2014-01-01

The binding energy as well as the linear, third-order nonlinear and total optical absorption coefficient and refractive index changes of an off-center hydrogenic donor impurity in an InAs spherical quantum dot placed at the center of a GaAs cylindrical nano-wire have been investigated. In this regard, the effective-mass approximation approach is considered and eigenvalues and corresponding eigenfunctions are calculated via the finite element method. The binding energy is plotted as a function of the dot size and impurity position along with optical properties as a function of photon energy. In this study two different directions have been considered for impurity position, along the nano-wire axis and perpendicular to it. It has been found that the binding energy, absorption coefficient and refractive index changes are impressively affected not only by the dot radius but also by the position of the impurity and its direction. Additionally, the optical saturation can be tuned by the direction of the impurity and incident optical intensity. -- Highlights: • We consider spherical quantum dot located at the center of a cylindrical nano-wire. • An off-center hydrogenic donor impurity is considered in the system. • Binding energy is affected by orientation of impurity and its distance from center. • Saturation depends on the orientation of impurity position. • By shifting impurity position, orientation and dot radius blue- and red-shifts appear

Nurses' shift reports

DEFF Research Database (Denmark)

Buus, Niels; Hoeck, Bente; Hamilton, Bridget Elizabeth

2017-01-01

AIMS AND OBJECTIVES: To identify reporting practices that feature in studies of nurses' shift reports across diverse nursing specialities. The objectives were to perform an exhaustive systematic literature search and to critically review the quality and findings of qualitative field studies...... of nurses' shift reports. BACKGROUND: Nurses' shift reports are routine occurrences in healthcare organisations that are viewed as crucial for patient outcomes, patient safety and continuity of care. Studies of communication between nurses attend primarily to 1:1 communication and analyse the adequacy...... and accuracy of patient information and feature handovers at the bedside. Still, verbal reports between groups of nurses about patients are commonplace. Shift reports are obvious sites for studying the situated accomplishment of professional nursing at the group level. This review is focused exclusively...

Wave-function analysis of dynamic cancellation of ac Stark shifts in optical lattice clocks by use of pulsed Raman and electromagnetically-induced-transparency techniques

International Nuclear Information System (INIS)

Yoon, Tai Hyun

2007-01-01

We study analytically the dynamic cancellation of ac Stark shift in the recently proposed pulsed electromagnetically-induced-transparency (EIT-)Raman optical lattice clock based on the wave-function formalism. An explicit expression for the time evolution operator corresponding to the effective two-level interaction Hamiltonian has been obtained in order to explain the atomic phase shift cancellation due to the ac Stark shift induced by the time-separated laser pulses. We present how to determine an optimum value of the common detuning of the driving fields at which the atomic phase shift cancels completely with the parameters for the practical realization of the EIT-Raman optical lattice clock with alkaline-earth-metal atoms

Water Oxidation by Ru-Polyoxometalate Catalysts: Overpotential Dependency on the Number and Charge of the Metal Centers

Directory of Open Access Journals (Sweden)

Simone Piccinin

2015-09-01

Full Text Available Water oxidation is efficiently catalyzed by several Ru-based polyoxometalate (POM molecular catalysts differing in the number, local atomistic environment and oxidation state of the Ru sites. We employ density functional theory calculations to rationalize the dependency of the reaction overpotential on the main structural and electronic molecular properties. In particular, we compare the thermodynamics of the water oxidation cycle for single-site Ru-POM and multiple-site Ru4-POM complexes. For the Ru-POM case, we also investigate the reaction free energy as a function of the Ru oxidation state. We find that the overpotential of these molecular catalysts is primarily determined by the oxidation state of the metal center and is minimum for Ru(IV. In solution, the number of active sites is shown to play a minor role on the reaction energetics. The results are rationalized and discussed in terms of the local structure around the active sites and of the electrostatic screening due to the molecular structure or the solvent.

Investigation of a metallic photonic crystal high power microwave mode converter

Directory of Open Access Journals (Sweden)

Dong Wang

2015-02-01

Full Text Available It is demonstrated that an L band metallic photonic crystal TEM-TE11 mode converter is suitable for narrow band high power microwave application. The proposed mode converter is realized by partially filling metallic photonic crystals along azimuthal direction in a coaxial transmission line for phase-shifting. A three rows structure is designed and simulated by commercial software CST Microwave Studio. Simulation results show that its conversion efficiency is 99% at the center frequency 1.58 GHz. Over the frequency range of 1.56-1.625 GHz, the conversion efficiency exceeds 90 %, with a corresponding bandwidth of 4.1 %. This mode converter has a gigawatt level power handling capability which is suitable for narrow band high power microwave application. Using magnetically insulated transmission line oscillator(MILO as a high power microwave source, particle-in-cell simulation is carried out to test the performance of the mode converter. The expected TE11 mode microwave output is obtained and the MILO works well. Mode conversion performance of the converter is tested by far-field measurement method. And the experimental result confirms the validity of our design. Then, high power microwave experiment is carried out on a Marx-driven Blumlein water line pulsed power accelerator. Microwave frequency, radiated pattern and power are measured in the far-field region and the results agree well with simulation results. The experiment also reveals that no microwave breakdown or pulse shortening took place in the experimental setup.

[Sleep quality of nurses working in shifts - Hungarian adaptation of the Bergen Shift Work Sleep Questionnaire].

Science.gov (United States)

Fusz, Katalin; Tóth, Ákos; Fullér, Noémi; Müller, Ágnes; Oláh, András

2015-12-06

Sleep disorders among shift workers are common problems due to the disturbed circadian rhythm. The Bergen Shift Work Sleep Questionnaire assesses discrete sleep problems related to work shifts (day, evening and night shifts) and rest days. The aim of the study was to develop the Hungarian version of this questionnaire and to compare the sleep quality of nurses in different work schedules. 326 nurses working in shifts filled in the questionnaire. The authors made convergent and discriminant validation of the questionnaire with the Athens Insomnia Scale and the Perceived Stress Questionnaire. The questionnaire based on psychometric characteristics was suitable to assess sleep disorders associated with shift work in a Hungarian sample. The frequency of discrete symptoms significantly (pshifts. Nurses experienced the worst sleep quality and daytime fatigue after the night shift. Nurses working in irregular shift system had worse sleep quality than nurses working in regular and flexible shift system (pworking in shifts should be assessed with the Hungarian version of the Bergen Shift Work Sleep Questionnaire on a nationally representative sample, and the least burdensome shift system could be established.

Age differences in strategy shift: retrieval avoidance or general shift reluctance?

Science.gov (United States)

Frank, David J; Touron, Dayna R; Hertzog, Christopher

2013-09-01

Previous studies of metacognitive age differences in skill acquisition strategies have relied exclusively on tasks with a processing shift from an algorithm to retrieval strategy. Older adults' demonstrated reluctance to shift strategies in such tasks could reflect either a specific aversion to a memory retrieval strategy or a general, inertial resistance to strategy change. Haider and Frensch's (1999) alphabet verification task (AVT) affords a non-retrieval-based strategy shift. Participants verify the continuation of alphabet strings such as D E F G [4] L, with the bracketed digit indicating a number of letters to be skipped. When all deviations are restricted to the letter-digit-letter portion, participants can speed their responses by selectively attending to only that part of the stimulus. We adapted the AVT to include conditions that promoted shift to a retrieval strategy, a selective attention strategy, or both strategies. Item-level strategy reports were validated by eye movement data. Older adults shifted more slowly to the retrieval strategy but more quickly to the selective attention strategy than young adults, indicating a retrieval-strategy avoidance. Strategy confidence and perceived strategy difficulty correlated with shift to the two strategies in both age groups. Perceived speed of responses with each strategy specifically correlated with older adults' strategy choices, suggesting that some older adults avoid retrieval because they do not appreciate its efficiency benefits.

Age Differences in Strategy Shift: Retrieval Avoidance or General Shift Reluctance?

Science.gov (United States)

Frank, David J.; Touron, Dayna R.; Hertzog, Christopher

2013-01-01

Previous studies of metacognitive age differences in skill acquisition strategies have relied exclusively on tasks with a processing shift from an algorithm to retrieval strategy. Older adults’ demonstrated reluctance to shift strategies in such tasks could reflect either a specific aversion to a memory retrieval strategy or a general, inertial resistance to strategy change. Haider and Frensch’s (1999) alphabet verification task (AVT) affords a non-retrieval-based strategy shift. Participants verify the continuation of alphabet strings such as D E F G [4] L, with the bracketed digit indicating a number of letters to be skipped. When all deviations are restricted to the letter-digit-letter portion, participants can speed their responses by selectively attend only to that part of the stimulus. We adapted the AVT to include conditions which promoted shift to a retrieval strategy, a selective attention strategy, or both strategies. Item-level strategy reports were validated by eye movement data. Older adults shifted more slowly to the retrieval strategy but more quickly to the selective attention strategy than young adults, indicating a retrieval-strategy avoidance. Strategy confidence and perceived strategy difficulty correlated with shift to the two strategies in both age groups. Perceived speed of responses with each strategy specifically correlated with older adults’ strategy choices, suggesting that some older adults avoid retrieval because they do not appreciate its efficiency benefits. PMID:23088195

The Center for Alternatives to Animal Testing - Europe (CAAT-EU): a transatlantic bridge for the paradigm shift in toxicology.

Science.gov (United States)

Daneshian, Mardas; Leist, Marcel; Hartung, Thomas

2010-01-01

The Center for Alternatives to Animal Testing - Europe (CAAT-EU) was founded based collaboration between the Johns Hopkins Bloomberg School of Public Health and the University of Konstanz. CAAT-EU, housed at the University of Konstanz, will coordinate transatlantic activities to promote humane science in research and education, and participate, as partner or coordinator, in publicly and privately funded European projects. Thomas Hartung will serve as program liaison representing Johns Hopkins University and Marcel Leist as the University of Konstanz liaison. CAAT-EU aims to: 1) Set up transatlantic consortia for international research projects on alternative methods. 2) Establish a CAAT Europe faculty and advisory board composed of sponsor representatives and prominent academics from Europe . 3) Participate in the Transatlantic Think Tank for Toxicology (t4) devoted to conceptual work for the paradigm shift in toxicology. 4) Coordinate a series of information days in Europe on relevant developments in the US, similar to the 2009 series CAAT held in the US on EU issues (one on the 7th Amendment to the EU Cosmetics Directive and one on EU and US chemical regulation). 5) Support ALTEX as the official journal of CAAT and CAAT-EU. 6) Develop strategic projects with sponsors to promote humane science and new toxicology, especially with CAAT faculty members. 7) Develop a joint education program between Johns Hopkins and the University of Konstanz, such as e-courses and the existing Humane Science Certificate program developed by CAAT, a student exchange program, and collaboration with the International Graduate School "Cell-based Characterization of De- and Regeneration" in Konstanz.

Non-occupational physical activity levels of shift workers compared with non-shift workers

NARCIS (Netherlands)

Loef, Bette; Hulsegge, Gerben; Wendel-Vos, G C Wanda; Verschuren, W M Monique; Vermeulen, Roel C H; Bakker, Marije F.; van der Beek, Allard J.; Proper, Karin I

2017-01-01

OBJECTIVES: Lack of physical activity (PA) has been hypothesised as an underlying mechanism in the adverse health effects of shift work. Therefore, our aim was to compare non-occupational PA levels between shift workers and non-shift workers. Furthermore, exposure-response relationships for

Analysis of periodically patterned metallic nanostructures for infrared absorber

Science.gov (United States)

Peng, Sha; Yuan, Ying; Long, Huabao; Liu, Runhan; Wei, Dong; Zhang, Xinyu; Wang, Haiwei; Xie, Changsheng

2018-02-01

With rapid advancement of infrared detecting technology in both military and civil domains, the photo-electronic performances of near-infrared detectors have been widely concerned. Currently, near-infrared detectors demonstrate some problems such as low sensitivity, low detectivity, and relatively small array scale. The current studies show that surface plasmons (SPs) stimulated over the surface of metallic nanostructures by incident light can be used to break the diffraction limit and thus concentrate light into sub-wavelength scale, so as to indicate a method to develop a new type of infrared absorber or detector with very large array. In this paper, we present the design and characterization of periodically patterned metallic nanostructures that combine nanometer thickness aluminum film with silicon wafer. Numerical computations show that there are some valleys caused by surface plasmons in the reflection spectrum in the infrared region, and both red shift and blue shift of the reflection spectrum were observed through changing the nanostructural parameters such as angle α and diameters D. Moreover, the strong E-field intensity is located at the sharp corner of the nano-structures.

Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes

Science.gov (United States)

Oliveira, Vytor; Cremer, Dieter

2017-08-01

Utilizing all-electron Dirac-exact relativistic calculations with the Normalized Elimination of the Small Component (NESC) method and the local vibrational mode approach, the transition from metal-halide to metal halogen bonding is determined for Au-complexes interacting with halogen-donors. The local stretching force constants of the metal-halogen interactions reveal a smooth transition from weak non-covalent halogen bonding to non-classical 3-center-4-electron bonding and finally covalent metal-halide bonding. The strongest halogen bonds are found for dialkylaurates interacting with Cl2 or FCl. Differing trends in the intrinsic halogen-metal bond strength, the binding energy, and the electrostatic potential are explained.

Effect of pendant group length upon metal ion complexation in acetonitrile by di-ionized calix[4]arenes bearing two dansyl fluorophores.

Science.gov (United States)

Ocak, Ummühan; Ocak, Miraç; Shen, Xin; Surowiec, Kazimierz; Bartsch, Richard A

2009-11-01

A series of three di-ionizable calix[4]arenes with two pendant dansyl (1-dimethylaminonaphthalene-5-sulfonyl) groups linked to the lower rims was synthesized. Structures of the three ligands were identical except for the length of the spacers which connected the two dansyl groups to the calix[4]arene scaffold. Following conversion of the ligands into their di-ionized di(tetramethylammonium) salts, absorption and emission spectrophotometry were utilized to probe the influence of metal cation (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+, Ba2+, Ag+, Cd2+, Co2+, Fe2+, Hg2+, Mn2+, Pb2+, Zn2+ and Fe3+) complexation in acetonitrile. Upon complexation with these metal cations, emission spectra underwent marked red shifts and quenching of the dansyl group fluorescence for the di-ionized ligand with the shortest spacer. A similar effect was noted for the di-ionized ligand with an intermediate spacer for all of the metal ions, except Ba2+. For the di-ionized ligand with the longest spacer, the metal cations showed different effects on the emission spectrum. Li+, Mg2+, Ca2+ and Ba2+ caused enhancement of emission intensity with a red shift. Other metal cations produce quenching with red shifts in the emission spectra. Transition metal cations interacted strongly with all three di-ionized ligands. In particular, Fe3+ and Hg2+ caused greater than 99% quenching of the dansyl fluorescence in the di-ionized ligands.

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

Energy Technology Data Exchange (ETDEWEB)

Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture. 2500 Hassaka, Hikone, Shiga 522-8533 (Japan)

2016-02-01

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electric field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.

Electronic structure of deep impurity centers in silicon

International Nuclear Information System (INIS)

Oosten, A.B. van.

1989-01-01

This thesis reports an experimental study of deep level impurity centers in silicon, with much attention for theoretical interpretation of the data. A detailed picture of the electronic structure of several centers was obtained by magnetic resonance techniques, such as electron paramagnetic resonance (EPR), electron-nuclear double resonance (ENDOR) and field scanned ENDOR (FSE). The thesis consists of two parts. The first part deals with chalcogen (sulfur, selenium and tellurium) related impurities, which are mostly double donors. The second part is about late transition metal (nickel, palladium and platinum) impurities, which are single (Pd,Pt) or double (Ni) acceptor centers. (author). 155 refs.; 51 figs.; 23 tabs

Uranium and base metal dispersion studies in the Maquire Lake area, Saskatchewan

International Nuclear Information System (INIS)

Sopuck, V.J.; Lehto, D.A.W.; Alley, D.W.

1980-03-01

The objective of this study was to study uranium and base metal dispersion in various sample media occurring in the Maguire Lake area of Saskatchewan: bedrock, overburden, lake water, and lake sediments. Factors controlling partitioning of metals among various sample media were investigated, and lake sediment data were interpreted in terms of the factors to determine the significance of lake sediment data in indicating local mineralization. The association between organic matter contents and metal contents was found to vary between lake-center and nearshore sediments. Nickel, cobalt and zinc in lake sediments are strongly controlled by hydroxide precipitation and are less dependent on bedrock type. The concentration of Fe in center-lake sediments appears to reflect only the physicochemical parameters in the lake. Uranium and copper are strongly controlled by and preferentially concentrated in the organic matter; however, in center-lake sediments with >12 percent organic matter, U and Cu strongly reflect rock type

Red-shift of the photoluminescent emission peaks of CdTe quantum dots due to the synergistic interaction with carbon quantum dot mixtures

International Nuclear Information System (INIS)

Pelayo, E; Zazueta, A; López-Delgado, R; Ayón, A; Saucedo, E; Ruelas, R

2016-01-01

We report the relatively large red-shift effect observed in down-shifting carbon quantum dots (CQDs) that is anticipated to have a positive impact on the power conversion efficiency of solar cells. Specifically, with an excitation wavelength of 390 nm, CQDs of different sizes, exhibited down-shifted emission peaks centered around 425 nm. However, a solution comprised of a mixture of CQDs of different sizes, was observed to have an emission peak red-shifted to 515 nm. The effect could arise when larger carbon quantum dots capture the photons emitted by their smaller counterparts followed by the subsequent re-emission at longer wavelengths. Furthermore, the red-shift effect was also observed in CdTe QDs when added to a solution with the aforementioned mixture of Carbon QDs. Thus, whereas a solution solely comprised of a collection of CdTe QDs of different sizes, exhibited a down-shifted photoluminescence centered around 555 nm, the peak was observed to be further red-shifted to 580 nm when combined with the solution of CQDs of different sizes. The quantum dot characterization included crystal structure analysis as well as photon absorption and photoluminescence wavelengths. Subsequently, the synthesized QDs were dispersed in a polymeric layer of poly-methyl-methacrylate (PMMA) and incorporated on functional and previously characterized solar cells, to quantify their influence in the electrical performance of the photovoltaic structures. We discuss the synthesis and characterization of the produced Carbon and CdTe QDs, as well as the observed improvement in the power conversion efficiency of the fabricated photovoltaic devices. (paper)

Metal-semiconductor, composite radiation detectors

International Nuclear Information System (INIS)

Orvis, W.J.; Yee, J.H.; Fuess, D.

1992-12-01

In 1989, Naruse and Hatayama of Toshiba published a design for an increased efficiency x-ray detector. The design increased the efficiency of a semiconductor detector by interspersing layers of high-z metal within it. Semiconductors such as silicon make good, high-resolution radiation detectors, but they have low efficiency because they are low-z materials (z = 14). High-z metals, on the other hand, are good absorbers of high-energy photons. By interspersing high-z metal layers with semiconductor layers, Naruse and Hatayama combined the high absorption efficiency of the high-z metals with the good detection capabilities of a semiconductor. This project is an attempt to use the same design to produce a high-efficiency, room temperature gamma ray detector. By their nature, gamma rays require thicker metal layers to efficiently absorb them. These thicker layers change the behavior of the detector by reducing the resolution, compared to a solid state detector, and shifting the photopeak by a predictable amount. During the last year, the authors have procured and tested a commercial device with operating characteristics similar to those of a single layer of the composite device. They have modeled the radiation transport in a multi-layered device, to verify the initial calculations of layer thickness and composition. They have modeled the electrostatic field in different device designs to locate and remove high-field regions that can cause device breakdown. They have fabricated 14 single layer prototypes

The Viking Great Army and its Legacy: plotting settlement shift using metal-detected finds

Directory of Open Access Journals (Sweden)

Dave Haldenby

2016-09-01

Full Text Available Investigation of the Anglian and Anglo-Scandinavian settlement at Burrow House Farm, Cottam, East Yorkshire from 1993-95 was a pioneering collaboration between archaeologists and metal-detectorists, and led to the identification of a new form of Anglo-Scandinavian farmstead. It was also one of the first investigations ever undertaken of a 'productive site', so-called because of the large quantities of early medieval metalwork recovered by metal-detecting. The project provided an important demonstration of the effects of the reorganisation of land ownership following the Scandinavian settlement of Northumbria. Excavation demonstrated that the abandonment of an Anglian 'Butterwick-type' enclosure in the late 9th century was closely followed by the construction of the new Anglo-Scandinavian farmstead some 100m to the north, reinforced by the pattern seen in the horizontal stratigraphy of dated metalwork derived from metal-detecting (Richards 1999a; 2001a. Subsequently, metal-detecting has continued at the site, almost doubling the quantity of artefacts. This has led to further breakthroughs in the interpretation of the chronological and spatial development of the settlement, as well as some substantial revisions to the typology and dating of early medieval artefacts, with important implications for the chronology of the period. It allows some significant new conclusions to be drawn about settlement development at Cottam, identifying the changing function of the settlements, as well as their location: There are two phases of Anglian activity, with a transition from an 8th/9th-century estate centre to a 9th-century market, echoing the similar transitions being recorded in Scandinavia at sites such as Tissø. This is the first time such a configuration has been identified in England, and it throws important new light on the nature of 'productive sites'. There are also two phases of Viking activity, with an initial phase of looting, probably linked to

C- and N-Metalated Nitriles: The Relationship between Structure and Selectivity.

Science.gov (United States)

Yang, Xun; Fleming, Fraser F

2017-10-17

Metalated nitriles are exceptional nucleophiles capable of forging highly hindered stereocenters in cases where enolates are unreactive. The excellent nucleophilicity emanates from the powerful inductive stabilization of adjacent negative charge by the nitrile, which has a miniscule steric demand. Inductive stabilization is the key to understanding the reactivity of metalated nitriles because this permits a continuum of structures that range from N-metalated ketenimines to nitrile anions. Solution and solid-state analyses reveal two different metal coordination sites, the formally anionic carbon and the nitrile nitrogen, with the site of metalation depending intimately on the solvent, counterion, temperature, and ligands. The most commonly encountered structures, C- and N-metalated nitriles, have either sp 3 or sp 2 hybridization at the nucleophilic carbon, which essentially translates into two distinct organometallic species with similar but nonidentical stereoselectivity, regioselectivity, and reactivity preferences. The hybridization differences are particularly important in S N i displacements of cyclic nitriles because the orbital orientations create very precise trajectories that control the cyclization selectivity. Harnessing the orbital differences between C- and N-metalated nitriles allows selective cyclization to afford nitrile-containing cis- or trans-hydrindanes, decalins, or bicyclo[5.4.0]undecanes. Similar orbital constraints favor preferential S N i displacements with allylic electrophiles on sp 3 centers over sp 2 centers. The strategy permits stereoselective displacements on secondary centers to set contiguous tertiary and quaternary stereocenters or even contiguous vicinal quaternary centers. Stereoselective alkylations of acyclic nitriles are inherently more challenging because of the difficulty in creating steric differentiation in a dynamic system with rotatable bonds. However, judicious substituent placement of vicinal dimethyl groups and a

Stress analysis in the neighborhood around a hole in a tensile plate by photoelastic phase shifting method

International Nuclear Information System (INIS)

Lee, Chun Bae; Jung, Girl; Park, Tae Geun; Yang, Min Bok; Kim, Myung Soo; Baek, Tae Hyun

2005-01-01

This paper presents the experimental distributions of isochromatic fringes obtained in a quadrate plate which has a hole at its center. Isochromatic fringe are measured by the use of Tardy compensation method and phase shifting technique, and they are compared with those obtained from finite element method. Tardy compensation method is a conventional method and widely used but it is time-costing and inaccurate to obtain the movement of isoclinic fringe on a given point. Therefore, the 8-step phase shifting methodology is introduced and applied in this paper.

Stress analysis in the neighborhood around a hole in a tensile plate by photoelastic phase shifting method

Energy Technology Data Exchange (ETDEWEB)

Lee, Chun Bae; Jung, Girl; Park, Tae Geun; Yang, Min Bok; Kim, Myung Soo; Baek, Tae Hyun [Kunsan National University, Kunsan (Korea, Republic of)

2005-05-15

This paper presents the experimental distributions of isochromatic fringes obtained in a quadrate plate which has a hole at its center. Isochromatic fringe are measured by the use of Tardy compensation method and phase shifting technique, and they are compared with those obtained from finite element method. Tardy compensation method is a conventional method and widely used but it is time-costing and inaccurate to obtain the movement of isoclinic fringe on a given point. Therefore, the 8-step phase shifting methodology is introduced and applied in this paper.

ORIGIN: metal creation and evolution from the cosmic dawn

NARCIS (Netherlands)

den Herder, J.W.; Piro, L.; Ohashi, T.; Kouveliotou, C.; Hartmann, D.H.; Kaastra, J.S.; Amati, L.; Andersen, M.I.; Arnaud, M.; Atteia, J.-L.; Bandler, S.; Barbera, M.; Barcons, X.; Barthelmy, S.; Basa, S.; Basso, S.; de Boer, M.; Branchini, E.; Branduardi-Raymont, G.; Borgani, S.; Boyarsky, A.; Brunetti, G.; Budtz-Jorgensen, C.; Burrows, D.; Butler, N.; Campana, S.; Caroli, E.; Ceballos, M.; Christensen, F.; Churazov, E.; Comastri, A.; Colasanti, L.; Cole, R.; Content, R.; Corsi, A.; Costantini, E.; Conconi, P.; Cusumano, G.; de Plaa, J.; De Rosa, A.; Del Santo, M.; Di Cosimo, S.; De Pasquale, M.; Doriese, R.; Ettori, S.; Evans, P.; Ezoe, Y.; Ferrari, L.; Finger, H.; Figueroa-Feliciano, T.; Friedrich, P.; Fujimoto, R.; Furuzawa, A.; Fynbo, J.; Gatti, F.; Galeazzi, M.; Gehrels, N.; Gendre, B.; Ghirlanda, G.; Ghisellini, G.; Gilfanov, M.; Giommi, P.; Girardi, M.; Grindlay, J.; Cocchi, M.; Godet, O.; Guedel, M.; Haardt, F.; Hartog, R.; Hepburn, I.; Hermsen, W.; Hjorth, J.; Hoekstra, H.; Holland, A.; Hornstrup, A.; van der Horst, A.; Hoshino, A.; in 't Zand, J.; Irwin, K.; Ishisaki, Y.; Jonker, P.; Kitayama, T.; Kawahara, H.; Kawai, N.; Kelley, R.; Kilbourne, C.; de Korte, P.; Kusenko, A.; Kuvvetli, I.; Labanti, M.; Macculi, C.; Maiolino, R.; Mas Hesse, M.; Matsushita, K.; Mazzotta, P.; McCammon, D.; Méndez, M.; Mignani, R.; Mineo, T.; Mitsuda, K.; Mushotzky, R.; Molendi, S.; Moscardini, L.; Natalucci, L.; Nicastro, F.; O'Brien, P.; Osborne, J.; Paerels, F.; Page, M.; Paltani, S.; Pedersen, K.; Perinati, E.; Ponman, T.; Pointecouteau, E.; Predehl, P.; Porter, S.; Rasmussen, A.; Rauw, G.; Röttgering, H.; Roncarelli, M.; Rosati, P.; Quadrini, E.; Ruchayskiy, O.; Salvaterra, R.; Sasaki, S.; Sato, K.; Savaglio, S.; Schaye, J.; Sciortino, S.; Shaposhnikov, M.; Sharples, R.; Shinozaki, K.; Spiga, D.; Sunyaev, R.; Suto, Y.; Takei, Y.; Tanvir, N.; Tashiro, M.; Tamura, T.; Tawara, Y.; Troja, E.; Tsujimoto, M.; Tsuru, T.; Ubertini, P.; Ullom, J.; Ursino, E.; Verbunt, F.; van de Voort, F.; Viel, M.; Wachter, S.; Watson, D.; Weisskopf, M.; Werner, N.; White, N.; Willingale, R.; Wijers, R.; Yamasaki, N.; Yoshikawa, K.; Zane, S.

2012-01-01

ORIGIN is a proposal for the M3 mission call of ESA aimed at the study of metal creation from the epoch of cosmic dawn. Using high-spectral resolution in the soft X-ray band, ORIGIN will be able to identify the physical conditions of all abundant elements between C and Ni to red-shifts of z = 10,

ORIGIN : Metal creation and evolution from the cosmic dawn

NARCIS (Netherlands)

den Herder, Jan-Willem; Piro, Luigi; Ohashi, Takaya; Kouveliotou, Chryssa; Hartmann, Dieter H.; Kaastra, Jelle S.; Amati, L.; Andersen, M. I.; Arnaud, M.; Attéia, J.-L.; Bandler, S.; Barbera, M.; Barcons, X.; Barthelmy, S.; Basa, S.; Basso, S.; Boer, M.; Branchini, E.; Branduardi-Raymont, G.; Borgani, S.; Boyarsky, A.; Brunetti, G.; Budtz-Jorgensen, C.; Burrows, D.; Butler, N.; Campana, S.; Caroli, E.; Ceballos, M.; Christensen, F.; Churazov, E.; Comastri, A.; Colasanti, L.; Cole, R.; Content, R.; Corsi, A.; Costantini, E.; Conconi, P.; Cusumano, G.; de Plaa, J.; De Rosa, A.; Del Santo, M.; Di Cosimo, S.; De Pasquale, M.; Doriese, R.; Ettori, S.; Evans, P.; Ezoe, Y.; Ferrari, L.; Finger, H.; Figueroa-Feliciano, T.; Friedrich, P.; Fujimoto, R.; Furuzawa, A.; Fynbo, J.; Gatti, F.; Galeazzi, M.; Gehrels, N.; Gendre, B.; Ghirlanda, G.; Ghisellini, G.; Gilfanov, M.; Giommi, P.; Girardi, M.; Grindlay, J.; Cocchi, M.; Godet, O.; Guedel, M.; Haardt, F.; den Hartog, R.; Hepburn, I.; Hermsen, W.; Hjorth, J.; Hoekstra, H.; Holland, A.; Hornstrup, A.; van der Horst, A.; Hoshino, A.; in't Zand, J.; Irwin, K.; Ishisaki, Y.; Jonker, P.; Kitayama, T.; Kawahara, H.; Kawai, N.; Kelley, R.; Kilbourne, C.; de Korte, P.; Kusenko, A.; Kuvvetli, I.; Labanti, M.; Macculi, C.; Maiolino, R.; Hesse, M. Mas; Matsushita, K.; Mazzotta, P.; McCammon, D.; Méndez, M.; Mignani, R.; Mineo, T.; Mitsuda, K.; Mushotzky, R.; Molendi, S.; Moscardini, L.; Natalucci, L.; Nicastro, F.; O'Brien, P.; Osborne, J.; Paerels, F.; Page, M.; Paltani, S.; Pedersen, K.; Perinati, E.; Ponman, T.; Pointecouteau, E.; Predehl, P.; Porter, S.; Rasmussen, A.; Rauw, G.; Röttgering, H.; Roncarelli, M.; Rosati, P.; Quadrini, E.; Ruchayskiy, O.; Salvaterra, R.; Sasaki, S.; Sato, K.; Savaglio, S.; Schaye, J.; Sciortino, S.; Shaposhnikov, M.; Sharples, R.; Shinozaki, K.; Spiga, D.; Sunyaev, R.; Suto, Y.; Takei, Y.; Tanvir, N.; Tashiro, M.; Tamura, T.; Tawara, Y.; Troja, E.; Tsujimoto, M.; Tsuru, T.; Ubertini, P.; Ullom, J.; Ursino, E.; Verbunt, F.; van de Voort, F.; Viel, M.; Wachter, S.; Watson, D.; Weisskopf, M.; Werner, N.; White, N.; Willingale, R.; Wijers, R.; Yamasaki, N.; Yoshikawa, K.; Zane, S.

2012-01-01

ORIGIN is a proposal for the M3 mission call of ESA aimed at the study of metal creation from the epoch of cosmic dawn. Using high-spectral resolution in the soft X-ray band, ORIGIN will be able to identify the physical conditions of all abundant elements between C and Ni to red-shifts of z = 10,

NMR studies of metallic tin confined within porous matrices

International Nuclear Information System (INIS)

Charnaya, E. V.; Tien, Cheng; Lee, M. K.; Kumzerov, Yu. A.

2007-01-01

119 Sn NMR studies were carried out for metallic tin confined within synthetic opal and porous glass. Tin was embedded into nanoporous matrices in the melted state under pressure. The Knight shift for liquid confined tin was found to decrease with decreasing pore size. Correlations between NMR line shapes, Knight shift, and pore filling were observed. The melting and freezing phase transitions of tin under confinement were studied through temperature dependences of NMR signals upon warming and cooling. Melting of tin within the opal matrix agreed well with the liquid skin model suggested for small isolated particles. The influence of the pore filling on the melting process was shown

Interface charge trapping induced flatband voltage shift during plasma-enhanced atomic layer deposition in through silicon via

Science.gov (United States)

Li, Yunlong; Suhard, Samuel; Van Huylenbroeck, Stefaan; Meersschaut, Johan; Van Besien, Els; Stucchi, Michele; Croes, Kristof; Beyer, Gerald; Beyne, Eric

2017-12-01

A Through Silicon Via (TSV) is a key component for 3D integrated circuit stacking technology, and the diameter of a TSV keeps scaling down to reduce the footprint in silicon. The TSV aspect ratio, defined as the TSV depth/diameter, tends to increase consequently. Starting from the aspect ratio of 10, to improve the TSV sidewall coverage and reduce the process thermal budget, the TSV dielectric liner deposition process has evolved from sub-atmospheric chemical vapour deposition to plasma-enhanced atomic layer deposition (PE-ALD). However, with this change, a strong negative shift in the flatband voltage is observed in the capacitance-voltage characteristic of the vertical metal-oxide-semiconductor (MOS) parasitic capacitor formed between the TSV copper metal and the p-Si substrate. And, no shift is present in planar MOS capacitors manufactured with the same PE-ALD oxide. By comparing the integration process of these two MOS capacitor structures, and by using Elastic Recoil Detection to study the elemental composition of our films, it is found that the origin of the negative flatband voltage shift is the positive charge trapping at the Si/SiO2 interface, due to the positive PE-ALD reactants confined to the narrow cavity of high aspect ratio TSVs. This interface charge trapping effect can be effectively mitigated by high temperature annealing. However, this is limited in the real process due to the high thermal budget. Further investigation on liner oxide process optimization is needed.

Ultrasensitive Characterization of Mechanical Oscillations and Plasmon Energy Shift in Gold Nanorods.

Science.gov (United States)

Soavi, Giancarlo; Tempra, Iacopo; Pantano, Maria F; Cattoni, Andrea; Collin, Stéphane; Biagioni, Paolo; Pugno, Nicola M; Cerullo, Giulio

2016-02-23

Mechanical vibrational resonances in metal nanoparticles are intensively studied because they provide insight into nanoscale elasticity and for their potential application to ultrasensitive mass detection. In this paper, we use broadband femtosecond pump-probe spectroscopy to study the longitudinal acoustic phonons of arrays of gold nanorods with different aspect ratios, fabricated by electron beam lithography with very high size uniformity. We follow in real time the impulsively excited extensional oscillations of the nanorods by measuring the transient shift of the localized surface plasmon band. Broadband and high-sensitivity detection of the time-dependent extinction spectra enables one to develop a model that quantitatively describes the periodic variation of the plasmon extinction coefficient starting from the steady-state spectrum with only one additional free parameter. This model allows us to retrieve the time-dependent elongation of the nanorods with an ultrahigh sensitivity and to measure oscillation amplitudes of just a few picometers and plasmon energy shifts on the order of 10(-2) meV.

The inner workings of performance management in danish job centers

DEFF Research Database (Denmark)

Pihl-Thingvad, Signe

2016-01-01

The paper discusses how a central Performance Management system in the Danish job centers affects the employees’ perception of accountability, autonomy, common goals and dialogue. Dysfunctional behavioral effects are explored in qualitative analyses based on 4 case studies. Results indicate...... that the expected positive effects of performance management do not materialize at the Danish job centers because focus in the implementation process gradually shifts from results to process goals. This is related to a series of dysfunctional behavioral effects which instead of creating commitment frustrate...

Zero-phonon lines and electron–phonon interaction characteristics of near-surface layer radiation color centers in lithium fluoride

Energy Technology Data Exchange (ETDEWEB)

Voitovich, A.P., E-mail: voitovich@ifanbel.bas-net.by [Institute of Physics, National Academy of Sciences of Belarus, 68 Nezavisimosti Avenue, 220072 Minsk (Belarus); Kalinov, V.S. [Institute of Physics, National Academy of Sciences of Belarus, 68 Nezavisimosti Avenue, 220072 Minsk (Belarus); Mudryi, A.V. [Scientific-Practical Materials Research Center, National Academy of Sciences of Belarus, 19 Brovka Street, 220072 Minsk (Belarus); Pavlovskii, V.N.; Runets, L.P.; Svitsiankou, I.E. [Institute of Physics, National Academy of Sciences of Belarus, 68 Nezavisimosti Avenue, 220072 Minsk (Belarus)

2016-04-15

Zero-phonon lines have been registered in photoluminescence spectra of near-surface layer radiation color centers in lithium fluoride nanocrystals. They have been assigned to transitions of the definite types centers. The frequencies of phonons participating in the transitions of the different type centers located both in the near-surface layer and in the crystal bulk have been measured and compared. The Huang-Rhys parameters for the transitions of these centers have been determined. It has been found that the Huang-Rhys parameters for the studied transitions in the near-surface layer centers of the certain composition are less than for those in the crystal bulk centers of the same composition. This feature is connected with the difference of the electron density distribution in defects. Temperature dependences of the zero-phonon lines widths and shifts have been measured. It has been determined that both widths and shifts grow faster with the increase of a temperature for the defects transitions with the lesser Huang-Rhys parameters. Phonons lifetimes are estimated from the experimental data.

Zero-phonon lines and electron–phonon interaction characteristics of near-surface layer radiation color centers in lithium fluoride

International Nuclear Information System (INIS)

Voitovich, A.P.; Kalinov, V.S.; Mudryi, A.V.; Pavlovskii, V.N.; Runets, L.P.; Svitsiankou, I.E.

2016-01-01

Zero-phonon lines have been registered in photoluminescence spectra of near-surface layer radiation color centers in lithium fluoride nanocrystals. They have been assigned to transitions of the definite types centers. The frequencies of phonons participating in the transitions of the different type centers located both in the near-surface layer and in the crystal bulk have been measured and compared. The Huang-Rhys parameters for the transitions of these centers have been determined. It has been found that the Huang-Rhys parameters for the studied transitions in the near-surface layer centers of the certain composition are less than for those in the crystal bulk centers of the same composition. This feature is connected with the difference of the electron density distribution in defects. Temperature dependences of the zero-phonon lines widths and shifts have been measured. It has been determined that both widths and shifts grow faster with the increase of a temperature for the defects transitions with the lesser Huang-Rhys parameters. Phonons lifetimes are estimated from the experimental data.

Chemical shift imaging: a review

International Nuclear Information System (INIS)

Brateman, L.

1986-01-01

Chemical shift is the phenomenon that is seen when an isotope possessing a nuclear magnetic dipole moment resonates at a spectrum of resonance frequencies in a given magnetic field. These resonance frequencies, or chemical shifts, depend on the chemical environments of particular nuclei. Mapping the spatial distribution of nuclei associated with a particular chemical shift (e.g., hydrogen nuclei associated with water molecules or with lipid groups) is called chemical shift imaging. Several techniques of proton chemical shift imaging that have been applied in vivo are presented, and their clinical findings are reported and summarized. Acquiring high-resolution spectra for large numbers of volume elements in two or three dimensions may be prohibitive because of time constraints, but other methods of imaging lipid of water distributions (i.e., selective excitation, selective saturation, or variations in conventional magnetic resonance imaging pulse sequences) can provide chemical shift information. These techniques require less time, but they lack spectral information. Since fat deposition seen by chemical shift imaging may not be demonstrated by conventional magnetic resonance imaging, certain applications of chemical shift imaging, such as in the determination of fatty liver disease, have greater diagnostic utility than conventional magnetic resonance imaging. Furthermore, edge artifacts caused by chemical shift effects can be eliminated by certain selective methods of data acquisition employed in chemical shift imaging

Determination of baryon-baryon elastic scattering phase shift from finite volume spectra in elongated boxes

Science.gov (United States)

Li, Ning; Wu, Ya-Jie; Liu, Zhan-Wei

2018-01-01

The relations between the baryon-baryon elastic scattering phase shifts and the two-particle energy spectrum in the elongated box are established. We studied the cases with both the periodic boundary condition and twisted boundary condition in the center of mass frame. The framework is also extended to the system of nonzero total momentum with periodic boundary condition in the moving frame. Moreover, we discussed the sensitivity functions σ (q ) that represent the sensitivity of higher scattering phases. Our analytical results will be helpful to extract the baryon-baryon elastic scattering phase shifts in the continuum from lattice QCD data by using elongated boxes.

Adaptation of Shift Sequence Based Method for High Number in Shifts Rostering Problem for Health Care Workers

Directory of Open Access Journals (Sweden)

Mindaugas Liogys

2013-08-01

Full Text Available Purpose—is to investigate a shift sequence-based approach efficiency then problem consisting of a high number of shifts.Research objectives:• Solve health care workers rostering problem using a shift sequence based method.• Measure its efficiency then number of shifts increases.Design/methodology/approach—Usually rostering problems are highly constrained. Constraints are classified to soft and hard constraints. Soft and hard constraints of the problem are additionally classified to: sequence constraints, schedule constraints and roster constraints. Sequence constraints are considered when constructing shift sequences. Schedule constraints are considered when constructing a schedule. Roster constraints are applied, then constructing overall solution, i.e. combining all schedules.Shift sequence based approach consists of two stages:• Shift sequences construction,• The construction of schedules.In the shift sequences construction stage, the shift sequences are constructed for each set of health care workers of different skill, considering sequence constraints. Shifts sequences are ranked by their penalties for easier retrieval in later stage.In schedules construction stage, schedules for each health care worker are constructed iteratively, using the shift sequences produced in stage 1.Shift sequence based method is an adaptive iterative method where health care workers who received the highest schedule penalties in the last iteration are scheduled first at the current iteration.During the roster construction, and after a schedule has been generated for the current health care worker, an improvement method based on an efficient greedy local search is carried out on the partial roster. It simply swaps any pair of shifts between two health care workers in the (partial roster, as long as the swaps satisfy hard constraints and decrease the roster penalty.Findings—Using shift sequence method for solving health care workers rostering problem

Adaptation of Shift Sequence Based Method for High Number in Shifts Rostering Problem for Health Care Workers

Directory of Open Access Journals (Sweden)

Mindaugas Liogys

2011-08-01

Full Text Available Purpose—is to investigate a shift sequence-based approach efficiency then problem consisting of a high number of shifts. Research objectives:• Solve health care workers rostering problem using a shift sequence based method.• Measure its efficiency then number of shifts increases. Design/methodology/approach—Usually rostering problems are highly constrained.Constraints are classified to soft and hard constraints. Soft and hard constraints of the problem are additionally classified to: sequence constraints, schedule constraints and roster constraints. Sequence constraints are considered when constructing shift sequences. Schedule constraints are considered when constructing a schedule. Roster constraints are applied, then constructing overall solution, i.e. combining all schedules.Shift sequence based approach consists of two stages:• Shift sequences construction,• The construction of schedules.In the shift sequences construction stage, the shift sequences are constructed for each set of health care workers of different skill, considering sequence constraints. Shifts sequences are ranked by their penalties for easier retrieval in later stage.In schedules construction stage, schedules for each health care worker are constructed iteratively, using the shift sequences produced in stage 1. Shift sequence based method is an adaptive iterative method where health care workers who received the highest schedule penalties in the last iteration are scheduled first at the current iteration. During the roster construction, and after a schedule has been generated for the current health care worker, an improvement method based on an efficient greedy local search is carried out on the partial roster. It simply swaps any pair of shifts between two health care workers in the (partial roster, as long as the swaps satisfy hard constraints and decrease the roster penalty.Findings—Using shift sequence method for solving health care workers rostering

Contributions of climate change to the boundary shifts in the farming-pastoral ecotone in northern China since 1970

Science.gov (United States)

Shi, W.; Liu, Y.; Shi, X.

2017-12-01

Critical transitions of farming-pastoral ecotone (FPE) boundaries can be affected by climate change and human activities, yet current studies have not adequately analyzed the spatially explicit contributions of climate change to FPE boundary shifts, particularly those in different regions and periods. In this study, we present a series of analyses at the point (gravity center analysis), line (boundary shifts detected using two methods) and area (spatial analysis) levels to quantify climate contributions at the 1 km scale in each ecological functional region during three study periods from the 1970s to the 2000s using climate and land use data. Both gravity center analysis and boundary shift detection reveal similar spatial patterns, with more extensive boundary shifts in the northeastern and southeastern parts of the FPE in northern China, especially during the 1970s-1980s and 1990s-2000s. Climate contributions in the X- and Y-coordinate directions and in the directions of transects along boundaries show that significant differences in climate contributions to FPE boundary shifts exist in different ecological regions during the three periods. Additionally, the results in different directions exhibit good agreement in most of the ecological functional regions during most of the periods. However, the contribution values in the directions of transects along the boundaries (with 1-17%) were always smaller than those in the X-and Y-coordinate directions (4-56%), which suggests that the analysis in the transect directions is more stable and reasonable. Thus, this approach provides an alternative method for detecting the climate contributions to boundary shifts associated with land use changes. Spatial analysis of the relationship between climate change and land use change in the context of FPE boundary shifts in northern China provides further evidence and explanation of the driving forces of climate change. Our findings suggest that an improved understanding of the

Observation on Heavy Metals in Sediment of Jakarta Bay Waters

Directory of Open Access Journals (Sweden)

Abdul Rozak

2007-04-01

Full Text Available Observation on heavy metals in Jakarta Bay, from June and September 2003. Heavy metals Pb in sediment at the West have been conductet of Jakarta Bay Waters varied between Pb = 8,49-31,22 ppm, Cd = <0,001-0,47 ppm, Cu = 13,81-193,75 ppm, Zn = 82,18-533,59 ppm and Ni = 0,99-35,38 ppm,while those at the Center of Jakarta Bay, varied between Pb = 2,21-69,22 ppm, Cd = <0,001-0,28 ppm, Cu = 3,36-50,65 ppm, Zn = 71,13-230,54 ppm and Ni = 0,42-15,58 ppm and at the East of Jakarta Bay, Pb content varied between 0,25-77,42 ppm, Cd = <0,001-0,42 ppm, Cu = 0,79-44,94 ppm, Zn = 93,21-289,00 ppm and Ni = 0,42-128,47 ppm. Hevy metals content in sediment the West of Jakarta Bay was high of equivalent the Center and East of Jakarta Bay. At than those composition sediment at the west was black, that indicated high heavy metals content.

Decontamination method for radiation-contaminated metal waste

International Nuclear Information System (INIS)

Suwa, Takeshi; Kuribayashi, Nobuhide; Yasumune, Taketoshi.

1991-01-01

In immersing radiation-contaminated metal wastes into a sulfuric acid solution thereby peeling and removing radioactive deposition cruds and dissolving the surface of the matrix metals to eliminate radioactive contaminants, when the potential of the sulfuric acid solution is shifted to a higher direction by more than a certain level due to the increase of the amount of metal ions leached from the cruds and the matrix material, the leached metal ions are electrolytically reduced to control the potential of the sulfuric acid solution to less than a predetermined potential level. Although the dissolving rate is increased as the concentration of the sulfuric acid solution is higher, it is preferably from 0.5 to 2 mol/l, since higher concentration increases the load on the waste liquid processing. Further, the temperature for solution is set to higher than a room temperature and, preferably from 50 to 90degC. Further, the potential level of the solution, although varies somewhat depending on the concentration of the leached metal ions and the temperature, is preferably controlled to less than 0.1 to 0.2 V. This can attain high decontaminating effect in a short period of time by using a sulfuric acid solution alone. (T.M.)

Sulfur-Hz(CHx)y(z = 0,1) functionalized metal oxide nanostructure decorated interfaces: Evidence of Lewis base and Brönsted acid sites – Influence on chemical sensing

International Nuclear Information System (INIS)

Laminack, William; Baker, Caitlin; Gole, James

2015-01-01

Nanostructure metal oxide decorated n-type extrinsic porous silicon (PS) semiconductor interfaces are modified through in-situ interaction with acidic ethane and butane thiols (EtSH, BuSH) and basic diethyl sulfide (Et 2 S). Highly sensitive conductometric sensor evaluations and X-ray Photoelectron Spectroscopy demonstrate the effect of sulfur group functionalization modifying the acidity of the metal oxides and their interaction with NH 3 . SEM micrographs demonstrate that the sulfur treated particles are less than 30 nm in size. EDAX studies confirm the chemical composition of the modified nanoparticles and suggest the surface interaction of the sulfides and thiols. The acidic thiols can form Brönsted acidic sites enhancing the acidity of the metal oxides, thus broadening the initial metal oxide acidity range. The sulfides interact to lower the Lewis acidity of nanostructured metal oxide sites. Conductometric response matrices with NH 3 at room temperature, corresponding to the thiol and sulfide treated nanostructures of the metal oxides TiO 2 , SnO x , Ni x O, Cu x O, and Au x O (x >> 1) are evaluated for a dominant electron transduction process forming the basis for reversible chemical sensing in the absence of chemical bond formation. Treatment with the acidic thiols enhances the metal center acidity. It is suggested that the thiols can interact to increase the Brönsted acidity of the doped metal oxide surface if they maintain SH bonds. This process may account for the shift in Lewis acidity as the Brönsted acid sites counter the decrease in Lewis acidity resulting from the interaction of S-(CH x ) y groups. In contrast, treatment with basic Et 2 S decreases the Lewis acidity of the metal oxide sites, enhancing the basicity of the decorated interface. XPS measurements indicate a change in binding energy (BE) of the metal and oxygen centers. The observed changes in conductometric response do not represent a simple increase in surface acidity or basicity but

New Cryogenic Optical Test Capability at Marshall Space Flight Center's Space Optics Manufacturing Technology Center

Science.gov (United States)

Kegley, Jeff; Burdine, Robert V. (Technical Monitor)

2002-01-01

A new cryogenic optical testing capability exists at Marshall Space Flight Center's Space Optics Manufacturing Technology Center (SOMTC). SOMTC has been performing optical wavefront testing at cryogenic temperatures since 1999 in the X-ray Cryogenic Test Facility's (XRCF's) large vacuum chamber. Recently the cryogenic optical testing capability has been extended to a smaller vacuum chamber. This smaller horizontal cylindrical vacuum chamber has been outfitted with a helium-cooled liner that can be connected to the facility's helium refrigeration system bringing the existing kilowatt of refrigeration capacity to bear on a 1 meter diameter x 2 meter long test envelope. Cryogenic environments to less than 20 Kelvin are now possible in only a few hours. SOMTC's existing instruments (the Instantaneous Phase-shifting Interferometer (IPI) from ADE Phase-Shift Technologies and the PhaseCam from 4D Vision Technologies) view the optic under test through a 150 mm clear aperture BK-7 window. Since activation and chamber characterization tests in September 2001, the new chamber has been used to perform a cryogenic (less than 30 Kelvin) optical test of a 22.5 cm diameter x 127 cm radius of curvature Si02 mirror, a cryogenic survival (less than 30 Kelvin) test of an adhesive, and a cryogenic cycle (less than 20 Kelvin) test of a ULE mirror. A vibration survey has also been performed on the test chamber. Chamber specifications and performance data, vibration environment data, and limited test results will be presented.

On metal fracture induced by laser radiation and impact pinched plasma

International Nuclear Information System (INIS)

Sultanov, M.A.; Olejnikov, V.P.

1980-01-01

Dependences of erosion of metals (Mo, W, Fe, Ta, Cr, Cd and etc.) on thermal physical properties and the place of laser radiation focusing are investigated. The radiation output energy has reached 10G, the impulse durability - 10 -3 sec. It is shown that the lense focus shift causes the change in the form and dimensions of a crater fracture. It is noted that there are shock waves in the laser plasma structure of fracture products, which are indicative of supersonic velocities of outflow of plasma microjets. A greater fracture degree of refractory metals (W, Mo, Ta) under the investigated conditions is noted. The erosion parameters of a great number of the metals under investigation are given

Combined chemical shift changes and amino acid specific chemical shift mapping of protein-protein interactions

Energy Technology Data Exchange (ETDEWEB)

Schumann, Frank H.; Riepl, Hubert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Maurer, Till [Boehringer Ingelheim Pharma GmbH and Co. KG, Analytical Sciences Department (Germany); Gronwald, Wolfram [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Neidig, Klaus-Peter [Bruker BioSpin GmbH, Software Department (Germany); Kalbitzer, Hans Robert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany)], E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de

2007-12-15

Protein-protein interactions are often studied by chemical shift mapping using solution NMR spectroscopy. When heteronuclear data are available the interaction interface is usually predicted by combining the chemical shift changes of different nuclei to a single quantity, the combined chemical shift perturbation {delta}{delta}{sub comb}. In this paper different procedures (published and non-published) to calculate {delta}{delta}{sub comb} are examined that include a variety of different functional forms and weighting factors for each nucleus. The predictive power of all shift mapping methods depends on the magnitude of the overlap of the chemical shift distributions of interacting and non-interacting residues and the cut-off criterion used. In general, the quality of the prediction on the basis of chemical shift changes alone is rather unsatisfactory but the combination of chemical shift changes on the basis of the Hamming or the Euclidian distance can improve the result. The corrected standard deviation to zero of the combined chemical shift changes can provide a reasonable cut-off criterion. As we show combined chemical shifts can also be applied for a more reliable quantitative evaluation of titration data.

Oxide-supported metal clusters: models for heterogeneous catalysts

International Nuclear Information System (INIS)

Santra, A K; Goodman, D W

2003-01-01

Understanding the size-dependent electronic, structural and chemical properties of metal clusters on oxide supports is an important aspect of heterogeneous catalysis. Recently model oxide-supported metal catalysts have been prepared by vapour deposition of catalytically relevant metals onto ultra-thin oxide films grown on a refractory metal substrate. Reactivity and spectroscopic/microscopic studies have shown that these ultra-thin oxide films are excellent models for the corresponding bulk oxides, yet are sufficiently electrically conductive for use with various modern surface probes including scanning tunnelling microscopy (STM). Measurements on metal clusters have revealed a metal to nonmetal transition as well as changes in the crystal and electronic structures (including lattice parameters, band width, band splitting and core-level binding energy shifts) as a function of cluster size. Size-dependent catalytic reactivity studies have been carried out for several important reactions, and time-dependent catalytic deactivation has been shown to arise from sintering of metal particles under elevated gas pressures and/or reactor temperatures. In situ STM methodologies have been developed to follow the growth and sintering kinetics on a cluster-by-cluster basis. Although several critical issues have been addressed by several groups worldwide, much more remains to be done. This article highlights some of these accomplishments and summarizes the challenges that lie ahead. (topical review)

Comparison of sleep disturbances in shift workers and people working with a fixed shift

Directory of Open Access Journals (Sweden)

Zohreh Yazdi

2013-11-01

Full Text Available Background: Different types of sleep disturbances can have a serious negative effect on a person’s ability, function and overall well-being. One of the most important issues that can result in sleep disturbances are occupational causes, the most important among them is shift work. The objective of this study was to compare the prevalence of sleep disturbances between shift work and non-shift workers. Material and Methods: This study was designed as a case-control study in 196 shift workers and 204 non-shift workers in a textile factory. The data were collected by using a comprehensive questionnaire including Pittsburg Sleep Quality Index questionnaire, Berlin Questionnaire, Epworth Sleepiness Scale, Insomnia Severity Index and Restless Leg Syndrome Questionnaire. Data analyses were carried out using the SPSS software version 13 by student's t-test, Chi square and multiple logistic regressions. Results: The duration of night sleep in shift workers was less than day workers (p<0.001. Prevalence of poor sleep quality and insomnia were higher in shift workers significantly than non shift workers (p<0.001, OR=2.3 95% CI: 1.7-2.9. The most prevalent type of insomnia was problems in initiating sleep (P=0.022, OR=2.2 95% CI: 1.5-3.2. There was no difference in the prevalence of excessive day-time sleepiness, restless leg syndrome, snoring, obstructive sleep apnea and different types of parasomnias between two groups. Conclusion: Reduced length of sleep and higher prevalence of poor sleep quality and insomnia in shift workers emphasizes the importance of serious attention to sleep disorders in shift workers.

Electrochemical CO2 and CO reduction on metal-functionalized porphyrin-like graphene

DEFF Research Database (Denmark)

Tripkovic, Vladimir; Vanin, Marco; Karamad, Mohammedreza

2013-01-01

Porphyrin-like metal-functionalized graphene structures have been investigated as possible catalysts for CO2 and CO reduction to methane or methanol. The late transition metals (Cu, Ag, Au, Ni, Pd, Pt, Co, Rh, Ir, Fe, Ru, Os) and some p (B, Al, Ga) and s (Mg) metals comprised the center of the po......Porphyrin-like metal-functionalized graphene structures have been investigated as possible catalysts for CO2 and CO reduction to methane or methanol. The late transition metals (Cu, Ag, Au, Ni, Pd, Pt, Co, Rh, Ir, Fe, Ru, Os) and some p (B, Al, Ga) and s (Mg) metals comprised the center...... instead of CO2. Volcano plots were constructed on the basis of scaling relations of reaction intermediates, and from these plots the reaction steps with the highest overpotentials were deduced. The Rh-porphyrin-like functionalized graphene was identified as the most active catalyst for producing methanol...... from CO, featuring an overpotential of 0.22 V. Additionally, we have also examined the hydrogen evolution and oxidation reaction, and in their case, too, Rh-porphyrin turned out to be the best catalyst with an overpotential of 0.15 V. © 2013 American Chemical Society....

FLIT: Flowing LIquid metal Torus

Science.gov (United States)

Kolemen, Egemen; Majeski, Richard; Maingi, Rajesh; Hvasta, Michael

2017-10-01

The design and construction of FLIT, Flowing LIquid Torus, at PPPL is presented. FLIT focuses on a liquid metal divertor system suitable for implementation and testing in present-day fusion systems, such as NSTX-U. It is designed as a proof-of-concept fast-flowing liquid metal divertor that can handle heat flux of 10 MW/m2 without an additional cooling system. The 72 cm wide by 107 cm tall torus system consisting of 12 rectangular coils that give 1 Tesla magnetic field in the center and it can operate for greater than 10 seconds at this field. Initially, 30 gallons Galinstan (Ga-In-Sn) will be recirculated using 6 jxB pumps and flow velocities of up to 10 m/s will be achieved on the fully annular divertor plate. FLIT is designed as a flexible machine that will allow experimental testing of various liquid metal injection techniques, study of flow instabilities, and their control in order to prove the feasibility of liquid metal divertor concept for fusion reactors. FLIT: Flowing LIquid metal Torus. This work is supported by the US DOE Contract No. DE-AC02-09CH11466.

Growth of metal and semiconductor nanostructures using localized photocatalysts

Energy Technology Data Exchange (ETDEWEB)

Shelnutt, John A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Wang, Zhongchun [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Medforth, Craig J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2006-03-08

Our overall goal has been to understand and develop a light-driven approach to the controlled growth of novel metal and semiconductor nanostructures and nanomaterials. In this photochemical process, bio-inspired porphyrin-based photocatalysts reduce metal salts in aqueous solutions at ambient temperatures when exposed to visible light, providing metal nucleation and growth centers. The photocatalyst molecules are pre-positioned at the nanoscale to control the location of the deposition of metal and therefore the morphology of the nanostructures that are grown. Self-assembly, chemical confinement, and molecular templating are some of the methods we are using for nanoscale positioning of the photocatalyst molecules. When exposed to light, each photocatalyst molecule repeatedly reduces metal ions from solution, leading to deposition near the photocatalyst and ultimately the synthesis of new metallic nanostructures and nanostructured materials. Studies of the photocatalytic growth process and the resulting nanostructures address a number of fundamental biological, chemical, and environmental issues and draw on the combined nanoscience characterization and multi-scale simulation capabilities of the new DOE Center for Integrated Nanotechnologies at Sandia National Laboratories and the University of Georgia. Our main goals are to elucidate the processes involved in the photocatalytic growth of metal nanomaterials and provide the scientific basis for controlled nanosynthesis. The nanomaterials resulting from these studies have applications in nanoelectronics, photonics, sensors, catalysis, and micromechanical systems. Our specific goals for the past three years have been to understand the role of photocatalysis in the synthesis of dendritic metal (Pt, Pd, Au) nanostructures grown from aqueous surfactant solutions under ambient conditions and the synthesis of photocatalytic porphyrin nanostructures (e.g., nanotubes) as templates for fabrication of photo-active metal

Design of Heavy Metals Monitoring System in Water Based on WSN and GPRS

Directory of Open Access Journals (Sweden)

Ke Lin

2014-04-01

Full Text Available In order to realize the real-time monitoring of heavy metals in water environment, a new type of heavy metal monitoring system was developed. The system was composed of monitoring terminal, gateway, GPRS network and upper computer monitoring center. The system detected the heavy metal ion concentrations by ion-selective electrode array and came into the system error automatic compensation method in the detection process. The collecting data was transported to the monitoring center through the cooperation between the wireless sensor network constituted by CC2530 and General Packet Radio Service network. The test result shows that the system can increased precision dramatically and strengthens the real-time transmission capacity effectively. The system is reliable in transmission, high real-time performance, flexible in networking and can be applied to continuous remote monitoring of heavy metals pollution.

Chemical shift homology in proteins

International Nuclear Information System (INIS)

Potts, Barbara C.M.; Chazin, Walter J.

1998-01-01

The degree of chemical shift similarity for homologous proteins has been determined from a chemical shift database of over 50 proteins representing a variety of families and folds, and spanning a wide range of sequence homologies. After sequence alignment, the similarity of the secondary chemical shifts of C α protons was examined as a function of amino acid sequence identity for 37 pairs of structurally homologous proteins. A correlation between sequence identity and secondary chemical shift rmsd was observed. Important insights are provided by examining the sequence identity of homologous proteins versus percentage of secondary chemical shifts that fall within 0.1 and 0.3 ppm thresholds. These results begin to establish practical guidelines for the extent of chemical shift similarity to expect among structurally homologous proteins

Mesoscale plastic texture in body-centered cubic metals under uniaxial load

Czech Academy of Sciences Publication Activity Database

Gröger, Roman; Vitek, V.; Lookman, T.

2017-01-01

Roč. 1, č. 6 (2017), s. 063601 E-ISSN 2475-9953 R&D Projects: GA MŠk(CZ) LQ1601; GA ČR(CZ) GA16-13797S Institutional support: RVO:68081723 Keywords : dislocations * mesoscale * bcc metals Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.)

History of the Fort Collins Science Center, U.S. Geological Survey

Science.gov (United States)

O'Shea, Thomas J. (compiler)

2006-01-01

The U.S. Geological Survey’s Fort Collins Science Center ("the Center") has been a nucleus of research, technology development, and associated scientific activities within the Department of the Interior for more than 30 years. The Center’s historical activities are deeply rooted in federal biological resources research and its supporting disciplines, particularly as they relate to the needs of the U.S. Department of the Interior and its resource management agencies. The organizational framework and activities of the Center have changed and adapted over the years in response to shifts in the scientific issues and challenges facing the U.S. Department of the Interior and with the development of new strategies to meet these challenges. Thus, the history of the Center has been dynamic.

Adaptation to shift work: physiologically based modeling of the effects of lighting and shifts' start time.

Directory of Open Access Journals (Sweden)

Svetlana Postnova

Full Text Available Shift work has become an integral part of our life with almost 20% of the population being involved in different shift schedules in developed countries. However, the atypical work times, especially the night shifts, are associated with reduced quality and quantity of sleep that leads to increase of sleepiness often culminating in accidents. It has been demonstrated that shift workers' sleepiness can be improved by a proper scheduling of light exposure and optimizing shifts timing. Here, an integrated physiologically-based model of sleep-wake cycles is used to predict adaptation to shift work in different light conditions and for different shift start times for a schedule of four consecutive days of work. The integrated model combines a model of the ascending arousal system in the brain that controls the sleep-wake switch and a human circadian pacemaker model. To validate the application of the integrated model and demonstrate its utility, its dynamics are adjusted to achieve a fit to published experimental results showing adaptation of night shift workers (n = 8 in conditions of either bright or regular lighting. Further, the model is used to predict the shift workers' adaptation to the same shift schedule, but for conditions not considered in the experiment. The model demonstrates that the intensity of shift light can be reduced fourfold from that used in the experiment and still produce good adaptation to night work. The model predicts that sleepiness of the workers during night shifts on a protocol with either bright or regular lighting can be significantly improved by starting the shift earlier in the night, e.g.; at 21:00 instead of 00:00. Finally, the study predicts that people of the same chronotype, i.e. with identical sleep times in normal conditions, can have drastically different responses to shift work depending on their intrinsic circadian and homeostatic parameters.

Adaptation to shift work: physiologically based modeling of the effects of lighting and shifts' start time.

Science.gov (United States)

Postnova, Svetlana; Robinson, Peter A; Postnov, Dmitry D

2013-01-01

Shift work has become an integral part of our life with almost 20% of the population being involved in different shift schedules in developed countries. However, the atypical work times, especially the night shifts, are associated with reduced quality and quantity of sleep that leads to increase of sleepiness often culminating in accidents. It has been demonstrated that shift workers' sleepiness can be improved by a proper scheduling of light exposure and optimizing shifts timing. Here, an integrated physiologically-based model of sleep-wake cycles is used to predict adaptation to shift work in different light conditions and for different shift start times for a schedule of four consecutive days of work. The integrated model combines a model of the ascending arousal system in the brain that controls the sleep-wake switch and a human circadian pacemaker model. To validate the application of the integrated model and demonstrate its utility, its dynamics are adjusted to achieve a fit to published experimental results showing adaptation of night shift workers (n = 8) in conditions of either bright or regular lighting. Further, the model is used to predict the shift workers' adaptation to the same shift schedule, but for conditions not considered in the experiment. The model demonstrates that the intensity of shift light can be reduced fourfold from that used in the experiment and still produce good adaptation to night work. The model predicts that sleepiness of the workers during night shifts on a protocol with either bright or regular lighting can be significantly improved by starting the shift earlier in the night, e.g.; at 21:00 instead of 00:00. Finally, the study predicts that people of the same chronotype, i.e. with identical sleep times in normal conditions, can have drastically different responses to shift work depending on their intrinsic circadian and homeostatic parameters.

Shift Work, Chronotype, and Melatonin Patterns among Female Hospital Employees on Day and Night Shifts.

Science.gov (United States)

Leung, Michael; Tranmer, Joan; Hung, Eleanor; Korsiak, Jill; Day, Andrew G; Aronson, Kristan J

2016-05-01

Shift work-related carcinogenesis is hypothesized to be mediated by melatonin; however, few studies have considered the potential effect modification of this underlying pathway by chronotype or specific aspects of shift work such as the number of consecutive nights in a rotation. In this study, we examined melatonin patterns in relation to shift status, stratified by chronotype and number of consecutive night shifts, and cumulative lifetime exposure to shift work. Melatonin patterns of 261 female personnel (147 fixed-day and 114 on rotations, including nights) at Kingston General Hospital were analyzed using cosinor analysis. Urine samples were collected from all voids over a 48-hour specimen collection period for measurement of 6-sulfatoxymelatonin concentrations using the Buhlmann ELISA Kit. Chronotypes were assessed using mid-sleep time (MSF) derived from the Munich Chronotype Questionnaire (MCTQ). Sociodemographic, health, and occupational information were collected by questionnaire. Rotational shift nurses working nights had a lower mesor and an earlier time of peak melatonin production compared to day-only workers. More pronounced differences in mesor and acrophase were seen among later chronotypes, and shift workers working ≥3 consecutive nights. Among nurses, cumulative shift work was associated with a reduction in mesor. These results suggest that evening-types and/or shift workers working ≥3 consecutive nights are more susceptible to adverse light-at-night effects, whereas long-term shift work may also chronically reduce melatonin levels. Cumulative and current exposure to shift work, including nights, affects level and timing of melatonin production, which may be related to carcinogenesis and cancer risk. Cancer Epidemiol Biomarkers Prev; 25(5); 830-8. ©2016 AACR. ©2016 American Association for Cancer Research.

Effect of oxygen on tuning the TiNx metal gate work function on LaLuO3

International Nuclear Information System (INIS)

Mitrovic, I.Z.; Przewlocki, H.M.; Piskorski, K.; Simutis, G.; Dhanak, V.R.; Sedghi, N.; Hall, S.

2012-01-01

This paper presents experimental evidence on effective work function tuning due to the presence of oxygen at the TiNx/LaLuO 3 interface. Two complementary techniques, internal photoemission and X-ray photoelectron spectroscopy, show good agreement on the position of the metal gate Fermi level to conduction (2.79 ± 0.25 eV) and valence (2.65 ± 0.08 eV) band edge for TiNx/bulk LaLuO 3 gate stacks. The chemical shifts of Ti2p and N1s core levels and different degree in ionicity of TiNx metal gates correlate with the observed valence band offset shifts. The results have significance for setting the band edge work function and resulting low threshold voltage for ultimately scaled LaLuO 3 -based p-metal oxide semiconductor field effect transistor devices. - Highlights: ► The conduction band offset measured by internal photoemission. ► The valence band offset (VBO) measured by X-ray photoelectron spectroscopy. ► Different degree in ionicity of TiNx correlates with the VBO shifts. ► The effective work function of the gate stacks varies from 4.6 to 5.2 eV. ► Oxygen at the TiNx/LaLuO 3 interface increases effective work function.

Effect of Shift Work on Nocturia.

Science.gov (United States)

Kim, Jin Wook

2016-01-01

To identify the circadian sensitive component of nocturia by comparing nocturia in patients who voluntarily choose a disrupted circadian rhythm, that is, shift workers, with those who maintain normal day-night cycles. Between 2011 and 2013, a total of 1741 untreated patients, 1376 nonshift workers and 365 shift workers, were compared for nocturia indices based on frequency volume charts (FVCs). General linear model of 8-hour interval urine production and frequency were compared between FVCs of nonshift workers, FVCs of night-shift workers, and FVCs of day-shift workers. Nocturia frequency was increased in the night-shift workers (2.38 ± 1.44) compared with nonshift workers (2.18 ± 1.04) (P night-shift workers, 0.34 ± 0.13 for nonshift workers, P = .24), nocturnal bladder capacity index increased significantly (1.41 ± 1.06 for night-shift workers, 1.26 ± 0.92 for nonshift workers, P shift (P shift changes (P = .35). Patients in alternating work shifts showed increased nocturia, especially during their night shift. These changes tended to be more associated with decreased nocturnal bladder capacity than increased nocturnal polyuria. Copyright © 2015 Elsevier Inc. All rights reserved.

Positron annihilation studies in the field induced depletion regions of metal-oxide-semiconductor structures

Science.gov (United States)

Asoka-Kumar, P.; Leung, T. C.; Lynn, K. G.; Nielsen, B.; Forcier, M. P.; Weinberg, Z. A.; Rubloff, G. W.

1992-06-01

The centroid shifts of positron annihilation spectra are reported from the depletion regions of metal-oxide-semiconductor (MOS) capacitors at room temperature and at 35 K. The centroid shift measurement can be explained using the variation of the electric field strength and depletion layer thickness as a function of the applied gate bias. An estimate for the relevant MOS quantities is obtained by fitting the centroid shift versus beam energy data with a steady-state diffusion-annihilation equation and a derivative-gaussian positron implantation profile. Inadequacy of the present analysis scheme is evident from the derived quantities and alternate methods are required for better predictions.

Positron annihilation studies in the field induced depletion regions of metal-oxide-semiconductor structures

International Nuclear Information System (INIS)

Asoka-Kumar, P.; Leung, T.C.; Lynn, K.G.; Nielsen, B.; Forcier, M.P.; Weinberg, Z.A.; Rubloff, G.W.

1992-01-01

The centroid shifts of positron annihilation spectra are reported from the depletion regions of metal-oxide-semiconductor (MOS) capacitors at room temperature and at 35 K. The centroid shift measurement can be explained using the variation of the electric field strength and depletion layer thickness as a function of the applied gate bias. An estimate for the relevant MOS quantities is obtained by fitting the centroid shift versus beam energy data with a steady-state diffusion-annihilation equation and a derivative-gaussian positron implantation profile. Inadequacy of the present analysis scheme is evident from the derived quantities and alternate methods are required for better predictions

Associations between number of consecutive night shifts and impairment of neurobehavioral performance during a subsequent simulated night shift.

Science.gov (United States)

Magee, Michelle; Sletten, Tracey L; Ferguson, Sally A; Grunstein, Ronald R; Anderson, Clare; Kennaway, David J; Lockley, Steven W; Rajaratnam, Shantha Mw

2016-05-01

This study aimed to investigate sleep and circadian phase in the relationships between neurobehavioral performance and the number of consecutive shifts worked. Thirty-four shift workers [20 men, mean age 31.8 (SD 10.9) years] worked 2-7 consecutive night shifts immediately prior to a laboratory-based, simulated night shift. For 7 days prior, participants worked their usual shift sequence, and sleep was assessed with logs and actigraphy. Participants completed a 10-minute auditory psychomotor vigilance task (PVT) at the start (~21:00 hours) and end (~07:00 hours) of the simulated night shift. Mean reaction times (RT), number of lapses and RT distribution was compared between those who worked 2-3 consecutive night shifts versus those who worked 4-7 shifts. Following 4-7 shifts, night shift workers had significantly longer mean RT at the start and end of shift, compared to those who worked 2-3 shifts. The slowest and fastest 10% RT were significantly slower at the start, but not end, of shift among participants who worked 4-7 nights. Those working 4-7 nights also demonstrated a broader RT distribution at the start and end of shift and had significantly slower RT based on cumulative distribution analysis (5 (th), 25 (th), 50 (th), 75 (th)percentiles at the start of shift; 75th percentile at the end of shift). No group differences in sleep parameters were found for 7 days and 24 hours prior to the simulated night shift. A greater number of consecutive night shifts has a negative impact on neurobehavioral performance, likely due to cognitive slowing.

Change from an 8-hour shift to a 12-hour shift, attitudes, sleep, sleepiness and performance.

Science.gov (United States)

Lowden, A; Kecklund, G; Axelsson, J; Akerstedt, T

1998-01-01

The present study sought to evaluate the effect of a change from a rotating 3-shift (8-hour) to a 2-shift shift (12 hour) schedule on sleep, sleepiness, performance, perceived health, and well-being. Thirty-two shift workers at a chemical plant (control room operators) responded to a questionnaire a few months before a change was made in their shift schedule and 10 months after the change. Fourteen workers also filled out a diary, carried activity loggers, and carried out reaction-time tests (beginning and end of shift). Fourteen day workers served as a reference group for the questionnaires and 9 were intensively studied during a week with workdays and a free weekend. The questionnaire data showed that the shift change increased satisfaction with workhours, sleep, and time for social activities. Health, perceived accident risk, and reaction-time performance were not negatively affected. Alertness improved and subjective recovery time after night work decreased. The quick changes in the 8-hour schedule greatly increased sleep problems and fatigue. Sleepiness integrated across the entire shift cycle showed that the shift workers were less alert than the day workers, across workdays and days off (although alertness increased with the 12-hour shift). The change from 8-hour to 12-hour shifts was positive in most respects, possibly due to the shorter sequences of the workdays, the longer sequences of consecutive days off, the fewer types of shifts (easier planning), and the elimination of quick changes. The results may differ in groups with a higher work load.

SHIFT: server for hidden stops analysis in frame-shifted translation.

Science.gov (United States)

Gupta, Arun; Singh, Tiratha Raj

2013-02-23

Frameshift is one of the three classes of recoding. Frame-shifts lead to waste of energy, resources and activity of the biosynthetic machinery. In addition, some peptides synthesized after frame-shifts are probably cytotoxic which serve as plausible cause for innumerable number of diseases and disorders such as muscular dystrophies, lysosomal storage disorders, and cancer. Hidden stop codons occur naturally in coding sequences among all organisms. These codons are associated with the early termination of translation for incorrect reading frame selection and help to reduce the metabolic cost related to the frameshift events. Researchers have identified several consequences of hidden stop codons and their association with myriad disorders. However the wealth of information available is speckled and not effortlessly acquiescent to data-mining. To reduce this gap, this work describes an algorithmic web based tool to study hidden stops in frameshifted translation for all the lineages through respective genetic code systems. This paper describes SHIFT, an algorithmic web application tool that provides a user-friendly interface for identifying and analyzing hidden stops in frameshifted translation of genomic sequences for all available genetic code systems. We have calculated the correlation between codon usage frequencies and the plausible contribution of codons towards hidden stops in an off-frame context. Markovian chains of various order have been used to model hidden stops in frameshifted peptides and their evolutionary association with naturally occurring hidden stops. In order to obtain reliable and persuasive estimates for the naturally occurring and predicted hidden stops statistical measures have been implemented. This paper presented SHIFT, an algorithmic tool that allows user-friendly exploration, analysis, and visualization of hidden stop codons in frameshifted translations. It is expected that this web based tool would serve as a useful complement for

Photoinitiated Electron Collection in Mixed-Metal Supramolecular Complexes: Development of Photocatalysts for Hydrogen Production. Final Report of Progress August 2017

Energy Technology Data Exchange (ETDEWEB)

Tanko, James M. [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States). Dept. of Chemistry

2017-08-01

Mixed-metal supramolecular complexes containing one or two RuII light absorbing subunits coupled through polyazine bridging ligands to a RhIII reactive metal center were prepared for use as photocatalysts for the production of solar H₂ fuel from H₂O. The electrochemical, photophysical, and photochemical properties upon variation of the monodentate, labile ligands coordinated to the Rh reactive metal center were investigated.

Spin-lattice relaxation times and knight shift in InSb and InAs

International Nuclear Information System (INIS)

Braun, P.; Grande, S.

1976-01-01

For a dominant contact interaction between nuclei and conduction electrons the relaxation rate is deduced. The extreme cases of degenerate and non-degenerate semiconductors are separately discussed. At strong degeneracy the product of the Knight shift and relaxation time gives the Korringa relation for metals. Measurements of the NMR spin-lattice relaxation times of 115 InSb and 115 InAs were made between 4.2 and 300 K for strongly degenerated samples. The different relaxation mechanisms are discussed and the experimental and theoretical results are compared. (author)

Coherently-enabled environmental control of optics and energy transfer pathways of hybrid quantum dot-metallic nanoparticle systems.

Science.gov (United States)

Hatef, Ali; Sadeghi, Seyed M; Fortin-Deschênes, Simon; Boulais, Etienne; Meunier, Michel

2013-03-11

It is well-known that optical properties of semiconductor quantum dots can be controlled using optical cavities or near fields of localized surface plasmon resonances (LSPRs) of metallic nanoparticles. In this paper we study the optics, energy transfer pathways, and exciton states of quantum dots when they are influenced by the near fields associated with plasmonic meta-resonances. Such resonances are formed via coherent coupling of excitons and LSPRs when the quantum dots are close to metallic nanorods and driven by a laser beam. Our results suggest an unprecedented sensitivity to the refractive index of the environment, causing significant spectral changes in the Förster resonance energy transfer from the quantum dots to the nanorods and in exciton transition energies. We demonstrate that when a quantum dot-metallic nanorod system is close to its plasmonic meta-resonance, we can adjust the refractive index to: (i) control the frequency range where the energy transfer from the quantum dot to the metallic nanorod is inhibited, (ii) manipulate the exciton transition energy shift of the quantum dot, and (iii) disengage the quantum dot from the metallic nanoparticle and laser field. Our results show that near meta-resonances the spectral forms of energy transfer and exciton energy shifts are strongly correlated to each other.

Benchmark physics experiment of metallic-fueled LMFBR at FCA. 2

International Nuclear Information System (INIS)

Iijima, Susumu; Oigawa, Hiroyuki; Ohno, Akio; Sakurai, Takeshi; Nemoto, Tatsuo; Osugi, Toshitaka; Satoh, Kunio; Hayasaka, Katsuhisa; Bando, Masaru.

1993-10-01

An availability of data and method for a design of metallic-fueled LMFBR is examined by using the experiment results of FCA assembly XVI-1. Experiment included criticality and reactivity coefficients such as Doppler, sodium void, fuel shifting and fuel expansion. Reaction rate ratios, sample worth and control rod worth were also measured. Analysis was made by using three-dimensional diffusion calculations and JENDL-2 cross sections. Predictions of assembly XVI-1 reactor physics parameters agree reasonably well with the measured values, but for some reactivity coefficients such as Doppler, large zone sodium void and fuel shifting further improvement of calculation method was need. (author)

The solvent extraction of alkali metal ions with β-diketones

International Nuclear Information System (INIS)

Munakata, Megumu; Niina, Syozo; Shimoji, Noboru

1974-01-01

This work was undertaken to investigate effects of solvent and chelating-agent on the solvent extraction of alkali metal ions by seven β-diketones, acetylacetone (Acac), benzoylacetone (BzA), dipivaloylmethane (DPM), dibenzoylmethane (DBM), thenoyltrifluoloacetone (TTA), benzoyltrifluoroacetone (BFA) and hexafluoroacetylacetone (HFA), and to separate lithium from alkali metals. The extraction of alkali metals increase with increasing donor power of the solvent: i.e., benzene Na>K>Rb>Cs, which is also the order in which the adduct formation of these β-diketone chelates with donor solvents increase. The adduct formations between β-diketone chelates of alkali metals and donor solvents markedly enhance the solubilities of the chelates in solvents and, consequently, the extractabilities of alkali metals with β-diketones. Lithium was extracted with TTA in ether at such a low base concentration that sodium, potassium, rubidium and cesium were hardly extracted, and this enabled to separate lithium from other metals by the use of rubidium hydroxide (0.02 M). An attempt has been made to isolate alkali metal β-diketone chelates and some chelates have been obtained as crystals. The infrared absorption bands arising from C=O and C.=C of TTA shift to lower frequencies in the alkali metal chelates with TTA, and consequently, β-diketones is suggested to coordinate to alkali metal as a bidentate ligand. (JPN)

Shifted-modified Chebyshev filters

OpenAIRE

ŞENGÜL, Metin

2013-01-01

This paper introduces a new type of filter approximation method that utilizes shifted-modified Chebyshev filters. Construction of the new filters involves the use of shifted-modified Chebyshev polynomials that are formed using the roots of conventional Chebyshev polynomials. The study also includes 2 tables containing the shifted-modified Chebyshev polynomials and the normalized element values for the low-pass prototype filters up to degree 6. The transducer power gain, group dela...

Resonant photon tunneling via surface plasmon polaritons through one-dimensional metal-dielectric metamaterials.

Science.gov (United States)

Tomita, Satoshi; Yokoyama, Takashi; Yanagi, Hisao; Wood, Ben; Pendry, John B; Fujii, Minoru; Hayashi, Shinji

2008-06-23

We report resonant photon tunneling (RPT) through one-dimensional metamaterials consisting of alternating layers of metal and dielectric. RPT via a surface plasmon polariton state permits evanescent light waves with large wavenumbers to be conveyed through the metamaterial. This is the mechanism for sub-wavelength imaging recently demonstrated with a super-lens. Furthermore, we find that the RPT peak is shifted from the reflectance dip with increasing the number of Al layers, indicating that the shift is caused by the losses in the RPT.

Ruprecht 106 - A young metal-poor Galactic globular cluster

International Nuclear Information System (INIS)

Buonanno, R.; Buscema, G.; Fusi Pecci, F.; Richer, H.B.; Fahlman, G.G.

1990-01-01

The first CCD photometric survey in the Galactic globular cluster Ruprecht 106 has been performed. The results show that Ruprecht 106 is a metal-poor cluster with (Fe/H) about -2 located at about 25 kpc from the Galactic center. A sizable, high centrally concentrated population of blue stragglers was detected. Significant differences in the positions of the turnoffs in the color-magnitude diagram are found compared to those in metal-poor clusters. The cluster appears younger than other typical metal-poor Galactic globulars by about 4-5 Gyr; if true, this object would represent the first direct proof of the existence of a significant age spread among old, very metal-poor clusters. 51 refs

Alkylamine functionalized metal-organic frameworks for composite gas separations

Science.gov (United States)

Long, Jeffrey R.; McDonald, Thomas M.; D'Alessandro, Deanna M.

2018-01-09

Functionalized metal-organic framework adsorbents with ligands containing basic nitrogen groups such as alkylamines and alkyldiamines appended to the metal centers and method of isolating carbon dioxide from a stream of combined gases and carbon dioxide partial pressures below approximately 1 and 1000 mbar. The adsorption material has an isosteric heat of carbon dioxide adsorption of greater than -60 kJ/mol at zero coverage using a dual-site Langmuir model.

Agarose gel shift assay reveals that calreticulin favors substrates with a quaternary structure in solution

DEFF Research Database (Denmark)

Boelt, Sanne Grundvad; Houen, Gunnar; Højrup, Peter

2015-01-01

Here we present an agarose gel shift assay that, in contrast to other electrophoresis approaches, is loaded in the center of the gel. This allows proteins to migrate in either direction according to their isoelectric points. Therefore, the presented assay enables a direct visualization, separation...... structure. It is also demonstrated that the agarose gel shift assay is useful in the study of other protein interactions and can be used as an alternative method to native polyacrylamide gel electrophoresis....... measure of interactions. Therefore, no interaction studies between calreticulin and substrates in solution have been investigated previously. The results presented here indicate that calreticulin has a preference for substrates with a quaternary structure and primarily β-sheets in their secondary...

OpenShift cookbook

CERN Document Server

Gulati, Shekhar

2014-01-01

If you are a web application developer who wants to use the OpenShift platform to host your next big idea but are looking for guidance on how to achieve this, then this book is the first step you need to take. This is a very accessible cookbook where no previous knowledge of OpenShift is needed.

Base metals in the new economic environment

International Nuclear Information System (INIS)

Lennon, J.

2002-01-01

The focus of this paper was on the demand side of the base metals industry. It is expected that in the next decade more than 50 per cent of global demand growth will come from China and other countries of the former Eastern block. Following the large decline in base metals demand in 2001, it is expected that a large growth in metals supply will be needed over the next decade and there is a real possibility that the mining industry will struggle to meet demand growth. While industry performance is usually driven by economic growth and its impact on metals demand, analysts realize that every cycle is different and it can be easily affected by unpredicted, economic and geopolitical events. The author suggests that the while next few years will be a period of slower growth in the traditional consuming countries, this will be offset by the significant rise in the importance of China and the possible resurgence in demand growth in the Former Soviet Union and Eastern Europe. The paper presented a brief historical overview of the different growth phases for metals over the past 50 years. Strong metal demand in the 1990s was driven by the telecommunications and computer revolutions. Stainless steel/nickel, zinc/galvanized applications and aluminium were used to save on maintenance costs and to improve energy efficiency. The paper also discussed the shifting pattern of copper and aluminium demand by decade. 2 tabs., 7 figs

Shift Verification and Validation

Energy Technology Data Exchange (ETDEWEB)

Pandya, Tara M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Evans, Thomas M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Davidson, Gregory G [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Johnson, Seth R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Godfrey, Andrew T. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2016-09-07

This documentation outlines the verification and validation of Shift for the Consortium for Advanced Simulation of Light Water Reactors (CASL). Five main types of problems were used for validation: small criticality benchmark problems; full-core reactor benchmarks for light water reactors; fixed-source coupled neutron-photon dosimetry benchmarks; depletion/burnup benchmarks; and full-core reactor performance benchmarks. We compared Shift results to measured data and other simulated Monte Carlo radiation transport code results, and found very good agreement in a variety of comparison measures. These include prediction of critical eigenvalue, radial and axial pin power distributions, rod worth, leakage spectra, and nuclide inventories over a burn cycle. Based on this validation of Shift, we are confident in Shift to provide reference results for CASL benchmarking.

Choice Shifts in Groups

OpenAIRE

Kfir Eliaz; Debraj Ray

2004-01-01

The phenomenon of "choice shifts" in group decision-making is fairly ubiquitous in the social psychology literature. Faced with a choice between a ``safe" and ``risky" decision, group members appear to move to one extreme or the other, relative to the choices each member might have made on her own. Both risky and cautious shifts have been identified in different situations. This paper demonstrates that from an individual decision-making perspective, choice shifts may be viewed as a systematic...

The Effects of Aromatherapy Massage on Sleep Quality of Nurses on Monthly Rotating Night Shifts

Science.gov (United States)

Lin, Chao-Ling

2017-01-01

The goal of this study is to examine the effects of aromatherapy massage on sleep quality of nurses with monthly rotating night shifts. Subjects were enrolled at a medical center in central Taiwan with overall score ≥ 5 of Pittsburgh Sleep Quality Index (PSQI) and randomly assigned to the treatment or control groups. They were validated by pretests during their first graveyard shift in the trial period and the sleep quality information was collected by using the PSQI and sleep detectors. During the second graveyard shift, the treatment group received aromatherapy massage and the control group rested in the same aromatherapy room after work. All subjects filled out the PSQI surveys and the sleep quality information was collected during massage or resting and the following night. We found that the total PSQI was significantly decreased in the treatment group following the aromatherapy massage. Specifically, the components such as subjective sleep quality, sleep disturbance, and daytime dysfunction were significantly decreased. However, there were no significant changes of average PSQI scores between the two groups before and after intervention. Taken together, our study suggested that aromatherapy massage could improve sleep quality of nurses with monthly rotating night shift. PMID:28761497

A series of 2D metal-quinolone complexes: Syntheses, structures, and physical properties

Energy Technology Data Exchange (ETDEWEB)

He, Jiang-Hong [College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Xiao, Dong-Rong, E-mail: xiaodr98@yahoo.com.cn [College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Chen, Hai-Yan; Sun, Dian-Zhen; Yan, Shi-Wei; Wang, Xin; Ye, Zhong-Li [College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Luo, Qun-Li, E-mail: qlluo@swu.edu.cn [College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Wang, En-Bo, E-mail: wangeb889@nenu.edu.cn [Key Laboratory of Polyoxometalate Science of Ministry of Education, Department of Chemistry, Northeast Normal University, Changchun 130024 (China)

2013-02-15

Six novel 2D metal-quinolone complexes, namely [Cd(cfH)(bpdc)]{center_dot}H{sub 2}O (1), [M(norfH)(bpdc)]{center_dot}H{sub 2}O (M=Cd (2) and Mn (3)), [Mn{sub 2}(cfH)(odpa)(H{sub 2}O){sub 3}]{center_dot}0.5H{sub 2}O (4), [Co{sub 2}(norfH)(bpta)({mu}{sub 2}-H{sub 2}O)(H{sub 2}O){sub 2}]{center_dot}H{sub 2}O (5) and [Co{sub 3}(saraH){sub 2}(Hbpta){sub 2}(H{sub 2}O){sub 4}]{center_dot}9H{sub 2}O (6) (cfH=ciprofloxacin, norfH=norfloxacin, saraH=sarafloxacin, bpdc=4,4 Prime -biphenyldicarboxylate, odpa=4,4 Prime -oxydiphthalate, bpta=3,3 Prime ,4,4 Prime -biphenyltetracarboxylate) have been synthesized and characterized. Compounds 1-3 consist of 2D arm-shaped layers based on the 1D {l_brace}M(COO){r_brace}{sub n}{sup n+} chains. Compounds 4 and 5 display 2D structures based on tetranuclear manganese or cobalt clusters with (3,6)-connected kgd topology. Compound 6 exhibits a 2D bilayer structure, which represents the first example of metal-quinolone complexes with 2D bilayer structure. By inspection of the structures of 1-6, it is believed that the long aromatic polycarboxylate ligands are important for the formation of 2D metal-quinolone complexes. The magnetic properties of compounds 3-6 was studied, indicating the existence of antiferromagnetic interactions. Furthermore, the luminescent properties of compounds 1-2 are discussed. - Graphical abstract: Six novel 2D metal-quinolone complexes have been prepared by self-assemblies of the quinolones and metal salts in the presence of long aromatic polycarboxylates. Highlights: Black-Right-Pointing-Pointer Compounds 1-3 consist of novel 2D arm-shaped layers based on the 1D {l_brace}M(COO){r_brace}{sub n}{sup n+} chains. Black-Right-Pointing-Pointer Compounds 4 and 5 are two novel 2D layers based on tetranuclear Mn or Co clusters with kgd topology. Black-Right-Pointing-Pointer Compound 6 is the first example of metal-quinolone complexes with 2D bilayer structure. Black-Right-Pointing-Pointer Compounds 1-6 represent six unusual

ORIGIN: Metal Creation and Evolution from the Cosmic Dawn

CERN Document Server

Herder, Jan-Willem den; Ohashi, Takaya; Kouveliotou, Chryssa; Hartmann, Dieter H.; Kaastra, Jelle S.; Amati, L.; Andersen, M.I.; Arnaud, M.; Attéia, J.-L.; Bandler, S.; Barbera, M.; Barcons, X.; Barthelmy, S.; Basa, S.; Basso, S.; Boer, M.; Branchini, E.; Branduardi-Raymont, G.; Borgani, S.; Boyarsky, A.; Brunetti, G.; Budtz-Jorgensen, C.; Burrows, D.; Butler, N.; Campana, S.; Caroli, E.; Ceballos, M.; Christensen, F.; Churazov, E.; Comastri, A.; Colasanti, L.; Cole, R.; Content, R.; Corsi, A.; Costantini, E.; Conconi, P.; Cusumano, G.; de Plaa, J.; De Rosa, A.; Del Santo, M.; Di Cosimo, S.; De Pasquale, M.; Doriese, R.; Ettori, S.; Evans, P.; Ezoe, Y.; Ferrari, L.; Finger, H.; Figueroa-Feliciano, T.; Friedrich, P.; Fujimoto, R.; Furuzawa, A.; Fynbo, J.; Gatti, F.; Galeazzi, M.; Gehrels, N.; Gendre, B.; Ghirlanda, G.; Ghisellini, G.; Gilfanov, M.; Giommi, P.; Girardi, M.; Grindlay, J.; Cocchi, M.; Godet, O.; Guedel, M.; Haardt, F.; den Hartog, R.; Hepburn, I.; Hermsen, W.; Hjorth, J.; Hoekstra, H.; Holland, A.; Hornstrup, A.; van der Horst, A.; Hoshino, A.; in 't Zand, J.; Irwin, K.; Ishisaki, Y.; Jonker, P.; Kitayama, T.; Kawahara, H.; Kawai, N.; Kelley, R.; Kilbourne, C.; de Korte, P.; Kusenko, A.; Kuvvetli, I.; Labanti, M.; Macculi, C.; Maiolino, R.; Hesse, M. Mas; Matsushita, K.; Mazzotta, P.; McCammon, D.; Méndez, M.; Mignani, R.; Mineo, T.; Mitsuda, K.; Mushotzky, R.; Molendi, S.; Moscardini, L.; Natalucci, L.; Nicastro, F.; O'Brien, P.; Osborne, J.; Paerels, F.; Page, M.; Paltani, S.; Pedersen, K.; Perinati, E.; Ponman, T.; Pointecouteau, E.; Predehl, P.; Porter, S.; Rasmussen, A.; Rauw, G.; Röttgering, H.; Roncarelli, M.; Rosati, P.; Quadrini, E.; Ruchayskiy, O.; Salvaterra, R.; Sasaki, S.; Sato, K.; Savaglio, S.; Schaye, J.; Sciortino, S.; Shaposhnikov, M.; Sharples, R.; Shinozaki, K.; Spiga, D.; Sunyaev, R.; Suto, Y.; Takei, Y.; Tanvir, N.; Tashiro, M.; Tamura, T.; Tawara, Y.; Troja, E.; Tsujimoto, M.; Tsuru, T.; Ubertini, P.; Ullom, J.; Ursino, E.; Verbunt, F.; van de Voort, F.; Viel, M.; Wachter, S.; Watson, D.; Weisskopf, M.; Werner, N.; White, N.; Willingale, R.; Wijers, R.; Yamasaki, N.; Yoshikawa, K.; Zane, S.

2011-01-01

ORIGIN is a proposal for the M3 mission call of ESA aimed at the study of metal creation from the epoch of cosmic dawn. Using high-spectral resolution in the soft X-ray band, ORIGIN will be able to identify the physical conditions of all abundant elements between C and Ni to red-shifts of z=10, and beyond. The mission will answer questions such as: When were the first metals created? How does the cosmic metal content evolve? Where do most of the metals reside in the Universe? What is the role of metals in structure formation and evolution? To reach out to the early Universe ORIGIN will use Gamma-Ray Bursts (GRBs) to study their local environments in their host galaxies. This requires the capability to slew the satellite in less than a minute to the GRB location. By studying the chemical composition and properties of clusters of galaxies we can extend the range of exploration to lower redshifts (z ~ 0.2). For this task we need a high-resolution spectral imaging instrument with a large field of view. Using the ...

Night shift work exposure profile and obesity: Baseline results from a Chinese night shift worker cohort.

Science.gov (United States)

Sun, Miaomiao; Feng, Wenting; Wang, Feng; Zhang, Liuzhuo; Wu, Zijun; Li, Zhimin; Zhang, Bo; He, Yonghua; Xie, Shaohua; Li, Mengjie; Fok, Joan P C; Tse, Gary; Wong, Martin C S; Tang, Jin-Ling; Wong, Samuel Y S; Vlaanderen, Jelle; Evans, Greg; Vermeulen, Roel; Tse, Lap Ah

2018-01-01

This study aimed to evaluate the associations between types of night shift work and different indices of obesity using the baseline information from a prospective cohort study of night shift workers in China. A total of 3,871 workers from five companies were recruited from the baseline survey. A structured self-administered questionnaire was employed to collect the participants' demographic information, lifetime working history, and lifestyle habits. Participants were grouped into rotating, permanent and irregular night shift work groups. Anthropometric parameters were assessed by healthcare professionals. Multiple logistic regression models were used to evaluate the associations between night shift work and different indices of obesity. Night shift workers had increased risk of overweight and obesity, and odds ratios (ORs) were 1.17 (95% CI, 0.97-1.41) and 1.27 (95% CI, 0.74-2.18), respectively. Abdominal obesity had a significant but marginal association with night shift work (OR = 1.20, 95% CI, 1.01-1.43). A positive gradient between the number of years of night shift work and overweight or abdominal obesity was observed. Permanent night shift work showed the highest odds of being overweight (OR = 3.94, 95% CI, 1.40-11.03) and having increased abdominal obesity (OR = 3.34, 95% CI, 1.19-9.37). Irregular night shift work was also significantly associated with overweight (OR = 1.56, 95% CI, 1.13-2.14), but its association with abdominal obesity was borderline (OR = 1.26, 95% CI, 0.94-1.69). By contrast, the association between rotating night shift work and these parameters was not significant. Permanent and irregular night shift work were more likely to be associated with overweight or abdominal obesity than rotating night shift work. These associations need to be verified in prospective cohort studies.

Night shift work exposure profile and obesity: Baseline results from a Chinese night shift worker cohort

Science.gov (United States)

Feng, Wenting; Wang, Feng; Zhang, Liuzhuo; Wu, Zijun; Li, Zhimin; Zhang, Bo; He, Yonghua; Xie, Shaohua; Li, Mengjie; Fok, Joan P. C.; Tse, Gary; Wong, Martin C. S.; Tang, Jin-ling; Wong, Samuel Y. S.; Vlaanderen, Jelle; Evans, Greg; Vermeulen, Roel; Tse, Lap Ah

2018-01-01

Aims This study aimed to evaluate the associations between types of night shift work and different indices of obesity using the baseline information from a prospective cohort study of night shift workers in China. Methods A total of 3,871 workers from five companies were recruited from the baseline survey. A structured self-administered questionnaire was employed to collect the participants’ demographic information, lifetime working history, and lifestyle habits. Participants were grouped into rotating, permanent and irregular night shift work groups. Anthropometric parameters were assessed by healthcare professionals. Multiple logistic regression models were used to evaluate the associations between night shift work and different indices of obesity. Results Night shift workers had increased risk of overweight and obesity, and odds ratios (ORs) were 1.17 (95% CI, 0.97–1.41) and 1.27 (95% CI, 0.74–2.18), respectively. Abdominal obesity had a significant but marginal association with night shift work (OR = 1.20, 95% CI, 1.01–1.43). A positive gradient between the number of years of night shift work and overweight or abdominal obesity was observed. Permanent night shift work showed the highest odds of being overweight (OR = 3.94, 95% CI, 1.40–11.03) and having increased abdominal obesity (OR = 3.34, 95% CI, 1.19–9.37). Irregular night shift work was also significantly associated with overweight (OR = 1.56, 95% CI, 1.13–2.14), but its association with abdominal obesity was borderline (OR = 1.26, 95% CI, 0.94–1.69). By contrast, the association between rotating night shift work and these parameters was not significant. Conclusion Permanent and irregular night shift work were more likely to be associated with overweight or abdominal obesity than rotating night shift work. These associations need to be verified in prospective cohort studies. PMID:29763461

Sensor for thickness measurement of a liquid metal film

International Nuclear Information System (INIS)

Blanc, R.

1984-04-01

Description, calibration and measuring method of a sensor for the measure of thin liquid metal depths in a temperature range of 0-500 0 C and for shift frequencies from 0 to 100 Hz; these sensors are based on the principle of induction-coil impedance variation, as a function of the thickness of an electrical conductor matter placed in the coil magnetic field [fr

Ultrafast photoinduced charge separation in metal-semiconductor nanohybrids.

Science.gov (United States)

Mongin, Denis; Shaviv, Ehud; Maioli, Paolo; Crut, Aurélien; Banin, Uri; Del Fatti, Natalia; Vallée, Fabrice

2012-08-28

Hybrid nano-objects formed by two or more disparate materials are among the most promising and versatile nanosystems. A key parameter in their properties is interaction between their components. In this context we have investigated ultrafast charge separation in semiconductor-metal nanohybrids using a model system of gold-tipped CdS nanorods in a matchstick architecture. Experiments are performed using an optical time-resolved pump-probe technique, exciting either the semiconductor or the metal component of the particles, and probing the light-induced change of their optical response. Electron-hole pairs photoexcited in the semiconductor part of the nanohybrids are shown to undergo rapid charge separation with the electron transferred to the metal part on a sub-20 fs time scale. This ultrafast gold charging leads to a transient red-shift and broadening of the metal surface plasmon resonance, in agreement with results for free clusters but in contrast to observation for static charging of gold nanoparticles in liquid environments. Quantitative comparison with a theoretical model is in excellent agreement with the experimental results, confirming photoexcitation of one electron-hole pair per nanohybrid followed by ultrafast charge separation. The results also point to the utilization of such metal-semiconductor nanohybrids in light-harvesting applications and in photocatalysis.

Qualification tests for shift personnel in nuclear power plants

Energy Technology Data Exchange (ETDEWEB)

Fechner, J B [Bundesministerium des Innern, Bonn (Germany, F.R.)

1978-02-01

The selection of personnel for training as shift supervisors or reactor operators so far used to be made by a plant operator mainly on the basis of such criteria as examinations, diplomas and other documents verifying the educational background, the type of activity exercised, and professional success. In addition, there are the opininons of trainers and supervisors based on personal observation of future shift personnel on training for specific plants at a training center, at the manufacturer's, the operator's or in activities in the construction and commissioning of the respective nuclear power plant. In the course of this phase, which normally takes several years, supervisors asses not only the professional capabilities of a trainee, but also bis psychic and physical performance and aptitude, e.g., with respect to decision making, leadership qualifications or behavior unter stress. The advisability of introducing psychological aptitude tests was also studied. However, a decision was recently taken to defer such psychological tests for the time being. Yet, nuclear power plant operators are required to submit a statement to their responsible authorities about industrial medical checkups and qualification assessments by supervisors.

Qualification tests for shift personnel in nuclear power plants

International Nuclear Information System (INIS)

Fechner, J.B.

1978-01-01

The selection of personnel for training as shift supervisors or reactor operators so far used to be made by a plant operator mainly on the basis of such criteria as examinations, diplomas and other documents verifying the educational background, the type of activity exercised, and professional success. In addition, there are the opininons of trainers and supervisors based on personal observation of future shift personnel on training for specific plants at a training center, at the manufacturer's, the operator's or in activities in the construction and commissioning of the respective nuclear power plant. In the course of this phase, which normally takes several years, supervisors asses not only the professional capabilities of a trainee, but also bis psychic and physical performance and aptitude, e.g., with respect to decision making, leadership qualifications or behavior unter stress. The advisability of introducing psychological aptitude tests was also studied. However, a decision was recently taken to defer such psychological tests for the time being. Yet, nuclear power plant operators are required to submit a statement to their responsible authorities about industrial medical checkups and qualification assessments by supervisors. (orig.) [de

Shift schedule, work-family relationships, marital communication, job satisfaction and health among transport service shift workers.

Science.gov (United States)

Iskra-Golec, Irena; Smith, Lawrence; Wilczek-Rużyczka, Ewa; Siemiginowska, Patrycja; Wątroba, Joanna

2017-02-21

Existing research has documented that shiftwork consequences may depend on the shift system parameters. Fast rotating systems (1-3 shifts of the same kind in a row) and day work have been found to be less disruptive biologically and socially than slower rotating systems and afternoon and night work. The aim of this study was to compare day workers and shift workers of different systems in terms of rotation speed and shifts worked with regard to work-family and family-work positive and negative spillover, marital communication style, job satisfaction and health. Employees (N = 168) of the maintenance workshops of transportation service working different shift systems (day shift, weekly rotating 2 and 3‑shift system, and fast rotating 3-shift system) participated in the study. They completed the Work- Family Spillover Questionnaire, Marital Communication Questionnaire, Minnesota Job Satisfaction Questionnaire and the Physical Health Questionnaire (a part of the Standard Shiftwork Index). The workers of quicker rotating 3-shift systems reported significantly higher scores of family-to-work facilitation (F(3, 165) = 4.175, p = 0.007) and a higher level of constructive style of marital communication (Engagement F(3, 165) = 2.761, p = 0.044) than the workers of slower rotating 2-shift systems. There were no differences between the groups of workers with regard to health and job satisfaction. A higher level of work-family facilitation and a more constructive style of marital communication were found among the workers of faster rotating 3-shift system when compared to the workers of a slower rotating 2-shift system (afternoon, night). This may indicate that the fast rotating shift system in contrary to the slower rotating one is more friendly for the work and family domains and for the relationship between them. Int J Occup Med Environ Health 2017;30(1):121-131. This work is available in Open Access model and licensed under a CC BY-NC 3.0 PL license.

Shift schedule, work–family relationships, marital communication, job satisfaction and health among transport service shift workers

Directory of Open Access Journals (Sweden)

Irena Iskra-Golec

2017-02-01

Full Text Available Objectives: Existing research has documented that shiftwork consequences may depend on the shift system parameters. Fast rotating systems (1–3 shifts of the same kind in a row and day work have been found to be less disruptive biologically and socially than slower rotating systems and afternoon and night work. The aim of this study was to compare day workers and shift workers of different systems in terms of rotation speed and shifts worked with regard to work–family and family–work positive and negative spillover, marital communication style, job satisfaction and health. Material and Methods: Employees (N = 168 of the maintenance workshops of transportation service working different shift systems (day shift, weekly rotating 2 and 3‑shift system, and fast rotating 3-shift system participated in the study. They completed the Work– Family Spillover Questionnaire, Marital Communication Questionnaire, Minnesota Job Satisfaction Questionnaire and the Physical Health Questionnaire (a part of the Standard Shiftwork Index. Results: The workers of quicker rotating 3-shift systems reported significantly higher scores of family-to-work facilitation (F(3, 165 = 4.175, p = 0.007 and a higher level of constructive style of marital communication (Engagement F(3, 165 = 2.761, p = 0.044 than the workers of slower rotating 2-shift systems. There were no differences between the groups of workers with regard to health and job satisfaction. Conclusions: A higher level of work–family facilitation and a more constructive style of marital communication were found among the workers of faster rotating 3-shift system when compared to the workers of a slower rotating 2-shift system (afternoon, night. This may indicate that the fast rotating shift system in contrary to the slower rotating one is more friendly for the work and family domains and for the relationship between them. Int J Occup Med Environ Health 2017;30(1:121–131

Unusually large chemical potential shift in a degenerate semiconductor: Angle-resolved photoemission study of SnSe and Na-doped SnSe

Science.gov (United States)

Maeda, M.; Yamamoto, K.; Mizokawa, T.; Saini, N. L.; Arita, M.; Namatame, H.; Taniguchi, M.; Tan, G.; Zhao, L. D.; Kanatzidis, M. G.

2018-03-01

We have studied the electronic structure of SnSe and Na-doped SnSe by means of angle-resolved photoemission spectroscopy. The valence-band top reaches the Fermi level by the Na doping, indicating that Na-doped SnSe can be viewed as a degenerate semiconductor. However, in the Na-doped system, the chemical potential shift with temperature is unexpectedly large and is apparently inconsistent with the degenerate semiconductor picture. The large chemical potential shift and anomalous spectral shape are key ingredients for an understanding of the novel metallic state with the large thermoelectric performance in Na-doped SnSe.

Real life working shift assignment problem

Science.gov (United States)

Sze, San-Nah; Kwek, Yeek-Ling; Tiong, Wei-King; Chiew, Kang-Leng

2017-07-01

This study concerns about the working shift assignment in an outlet of Supermarket X in Eastern Mall, Kuching. The working shift assignment needs to be solved at least once in every month. Current approval process of working shifts is too troublesome and time-consuming. Furthermore, the management staff cannot have an overview of manpower and working shift schedule. Thus, the aim of this study is to develop working shift assignment simulation and propose a working shift assignment solution. The main objective for this study is to fulfill manpower demand at minimum operation cost. Besides, the day off and meal break policy should be fulfilled accordingly. Demand based heuristic is proposed to assign working shift and the quality of the solution is evaluated by using the real data.

Dynamics and computation in functional shifts

Science.gov (United States)

Namikawa, Jun; Hashimoto, Takashi

2004-07-01

We introduce a new type of shift dynamics as an extended model of symbolic dynamics, and investigate the characteristics of shift spaces from the viewpoints of both dynamics and computation. This shift dynamics is called a functional shift, which is defined by a set of bi-infinite sequences of some functions on a set of symbols. To analyse the complexity of functional shifts, we measure them in terms of topological entropy, and locate their languages in the Chomsky hierarchy. Through this study, we argue that considering functional shifts from the viewpoints of both dynamics and computation gives us opposite results about the complexity of systems. We also describe a new class of shift spaces whose languages are not recursively enumerable.

Theoretical and Experimental Estimations of Volumetric Inductive Phase Shift in Breast Cancer Tissue

Science.gov (United States)

González, C. A.; Lozano, L. M.; Uscanga, M. C.; Silva, J. G.; Polo, S. M.

2013-04-01

Impedance measurements based on magnetic induction for breast cancer detection has been proposed in some studies. This study evaluates theoretical and experimentally the use of a non-invasive technique based on magnetic induction for detection of patho-physiological conditions in breast cancer tissue associated to its volumetric electrical conductivity changes through inductive phase shift measurements. An induction coils-breast 3D pixel model was designed and tested. The model involves two circular coils coaxially centered and a human breast volume centrally placed with respect to the coils. A time-harmonic numerical simulation study addressed the effects of frequency-dependent electrical properties of tumoral tissue on the volumetric inductive phase shift of the breast model measured with the circular coils as inductor and sensor elements. Experimentally; five female volunteer patients with infiltrating ductal carcinoma previously diagnosed by the radiology and oncology departments of the Specialty Clinic for Women of the Mexican Army were measured by an experimental inductive spectrometer and the use of an ergonomic inductor-sensor coil designed to estimate the volumetric inductive phase shift in human breast tissue. Theoretical and experimental inductive phase shift estimations were developed at four frequencies: 0.01, 0.1, 1 and 10 MHz. The theoretical estimations were qualitatively in agreement with the experimental findings. Important increments in volumetric inductive phase shift measurements were evident at 0.01MHz in theoretical and experimental observations. The results suggest that the tested technique has the potential to detect pathological conditions in breast tissue associated to cancer by non-invasive monitoring. Further complementary studies are warranted to confirm the observations.

Increasing off-service resident productivity while on their emergency department rotation using shift cards.

Science.gov (United States)

Chakravarthy, Bharath; Posadas, Emerson; Ibrahim, Deena; McArthur, Kurt; Osborn, Megan; Hoonpongsimanont, Wirachin; Wong, Andrew; Lotfipour, Shahram

2015-04-01

Differences in productivity between off-service residents rotating in the emergency department (ED) and their emergency medicine (EM) resident counterparts have never been directly quantified. We sought to quantify the difference between off-service residents rotating in the ED and their EM resident counterparts. We also sought to find whether shift cards could be used to increase the productivity of off-service residents rotating in the ED. This is a prospective cohort study conducted at an urban, tertiary, Level I trauma center. We implemented the use of shift cards for off-service residents during their EM rotation. Completion of the shift card involved recording patients seen and their dispositions, procedures done, and documenting a learned bedside teaching point from their shift that day. Productivity was measured in terms of patients seen per hour (PPH) and relative value units per hour (RVU/h). Off-service residents showed a productivity of 0.529 PPH (95% confidence interval [CI] 0.493-0.566) and 1.40 RVU/h (95% CI 1.28-1.53) prior to implementation of shift cards. With the introduction of shift cards, productivity increased to 0.623 PPH (95% CI 0.584-0.663, p = 0.001) and 1.77 RVU/h (95% CI 1.64-1.91, p = 0.001). In comparison, first year EM resident productivity was 0.970 PPH (95% CI 0.918-1.02) and 3.01 RVU/h (95% CI 2.83-3.19). Shift cards can be used to foster motivation for off-service residents rotating in the ED, and is a simple and cost-effective method to improve system-based practices and utilization of resources. Copyright © 2015 Elsevier Inc. All rights reserved.

Associations of rotational shift work and night shift status with hypertension: a systematic review and meta-analysis.

Science.gov (United States)

Manohar, Sandhya; Thongprayoon, Charat; Cheungpasitporn, Wisit; Mao, Michael A; Herrmann, Sandra M

2017-10-01

The reported risks of hypertension (HTN) in rotating shift and night shift workers are controversial. The objective of this meta-analysis was to assess the association between shift work status and HTN. A literature search was performed using MEDLINE, EMBASE and Cochrane Database from inception through October 2016. Studies that reported odds ratios (OR) comparing the risk of HTN in shift workers were included. A prespecified subgroup analysis by rotating shift and night shift statuses were also performed. Pooled OR and 95% confidence interval (CI) were calculated using a random-effect, generic inverse variance method. The protocol for this study is registered with International Prospective Register of Systematic Reviews; no. CRD42016051843. Twenty-seven observational studies (nine cohort and 18 cross-sectional studies) with a total of 394 793 individuals were enrolled. The pooled ORs of HTN in shift workers in cohort and cross-sectional studies were 1.31 (95% CI, 1.07-1.60) and 1.10 (95% CI, 1.00-1.20), respectively. When meta-analysis was restricted only to cohort studies in rotating shift, the pooled OR of HTN in rotating shift workers was 1.34 (95% CI, 1.08-1.67). The data regarding night shift and HTN in cohort studies was limited. The pooled OR of HTN in night shift workers in cross-sectional studies was 1.07 (95% CI, 0.85-1.35). Based on the findings of our meta-analysis, shiftwork status may play an important role in HTN, as there is a significant association between rotating shift work and HTN. However, there is no significant association between night shift status and risk of HTN.

He atom surface spectroscopy: Surface lattice dynamics of insulators, metals and metal overlayers

International Nuclear Information System (INIS)

1990-01-01

During the first three years of this grant (1985--1988) the effort was devoted to the construction of a state-of-the-art He atom scattering (HAS) instrument which would be capable of determining the structure and dynamics of metallic, semiconductor or insulator crystal surfaces. The second three year grant period (1988--1991) has been dedicated to measurements. The construction of the instrument went better than proposed; it was within budget, finished in the proposed time and of better sensitivity and resolution than originally planned. The same success has been carried over to the measurement phase where the concentration has been on studies of insulator surfaces, as discussed in this paper. The experiments of the past three years have focused primarily on the alkali halides with a more recent shift to metal oxide crystal surfaces. Both elastic and inelastic scattering experiments were carried out on LiF, NaI, NaCl, RbCl, KBr, RbBr, RbI, CsF, CsI and with some preliminary work on NiO and MgO

Weight Estimate and Centers of Gravity for JT-11 Nuclear Conversion Study

International Nuclear Information System (INIS)

Manning, R. W.

1958-01-01

Weight estimates and centers of gravity for the JT-11 nuclear conversion study are tabulated. Included in the radiator section are: diffuser, shrouds, supports, radiator, liquid metal, shafting and casing.

Metals industry seeks economic comeback

International Nuclear Information System (INIS)

Nappi, C.

1993-01-01

The North American minerals and metals industry has experienced a shockwave of change during the past two decades but is making a gallant comeback attempt, says Carmine Nappi, a mineral economist at the University of Montreal in Canada. Beginning in the mid-1970s, demand for major metals-aluminum, copper, lead, nickel, and zinc-dropped precipitately as the industrialized world shifted from a products to a services economy and as manufacturers discovered ways to make their products lighter, smaller, and more efficient. At the same time, Nappi says, rising energy and environmental costs pushed mining costs upward and squeezed profit margins, while foreign competitors stepped up their pressure. As a result, more than 7,000 US jobs in the minerals and metals industry were lost between 1980 and 1985. The value of mining production dropped $3.3 billion, and the industry went from $1.9 billion in profits to $900 million in losses. The industry responded to the crisis in different ways, Nappi says. Most zinc producers simply shut down, and many aluminum smelters, especially in the Southeast, also became resigned to their fate. Copper producers, however, fought back, changed the ways they did business, and survived. While conceding that the North American minerals and metals industry may never be as robust again as it was two decades ago, Nappi says the recent changes have slowed, and in some cases reversed, the hemorrhaging

Comparisons of lesion detectability in ultrasound images acquired using time-shift compensation and spatial compounding.

Science.gov (United States)

Lacefield, James C; Pilkington, Wayne C; Waag, Robert C

2004-12-01

The effects of aberration, time-shift compensation, and spatial compounding on the discrimination of positive-contrast lesions in ultrasound b-scan images are investigated using a two-dimensional (2-D) array system and tissue-mimicking phantoms. Images were acquired within an 8.8 x 12-mm2 field of view centered on one of four statistically similar 4-mm diameter spherical lesions. Each lesion was imaged in four planes offset by successive 45 degree rotations about the central scan line. Images of the lesions were acquired using conventional geometric focusing through a water path, geometric focusing through a 35-mm thick distributed aberration phantom, and time-shift compensated transmit and receive focusing through the aberration phantom. The views of each lesion were averaged to form sets of water path, aberrated, and time-shift compensated 4:1 compound images and 16:1 compound images. The contrast ratio and detectability index of each image were computed to assess lesion differentiation. In the presence of aberration representative of breast or abdominal wall tissue, time-shift compensation provided statistically significant improvements of contrast ratio but did not consistently affect the detectability index, and spatial compounding significantly increased the detectability index but did not alter the contrast ratio. Time-shift compensation and spatial compounding thus provide complementary benefits to lesion detection.

Micropatch Antenna Phase Shifting

National Research Council Canada - National Science Library

Thursby, Michael

2000-01-01

.... We have been looking at the ability of embedded element to adjust the phase shift seen by the element with the goal of being able to remove the phase shifting devices from the antenna and replace...

Micropatch Antenna Phase Shifting

National Research Council Canada - National Science Library

Thursby, Michael

1999-01-01

.... We have been looking at the ability of embedded element to adjust the phase shift seen by the element wit the goal of being able to remove the phase shifting devices from the antenna and replace...

Spin-Hall conductivity and electric polarization in metallic thin films

KAUST Repository

Wang, Xuhui

2013-02-21

We predict theoretically that when a normal metallic thin film (without bulk spin-orbit coupling, such as Cu or Al) is sandwiched by two insulators, two prominent effects arise due to the interfacial spin-orbit coupling: a giant spin-Hall conductivity due to the surface scattering and a transverse electric polarization due to the spin-dependent phase shift in the spinor wave functions.

Spin-Hall conductivity and electric polarization in metallic thin films

KAUST Repository

Wang, Xuhui; Xiao, Jiang; Manchon, Aurelien; Maekawa, Sadamichi

2013-01-01

We predict theoretically that when a normal metallic thin film (without bulk spin-orbit coupling, such as Cu or Al) is sandwiched by two insulators, two prominent effects arise due to the interfacial spin-orbit coupling: a giant spin-Hall conductivity due to the surface scattering and a transverse electric polarization due to the spin-dependent phase shift in the spinor wave functions.

Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminobenzoates

Science.gov (United States)

Samsonowicz, M.; Świsłocka, R.; Regulska, E.; Lewandowski, W.

2008-09-01

The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-aminobenzoic acid was studied by the methods of molecular spectroscopy. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done on the basis of literature data, theoretical calculations and our previous experience. Characteristic shifts of bands and changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons ( 1H NMR) and carbons ( 13C NMR) in the series of studied alkali metal 2-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G ∗∗ basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds.

Metallicity in the GC

International Nuclear Information System (INIS)

Najarro, Francisco

2006-01-01

We review quantitative spectroscopic studies of massive stars in the three Galactic Center clusters: Quintuplet, Arches and Central cluster. Thanks to the impressive evolution of IR detectors and the new generation of line blanketed models for the extended atmospheres of hot stars we are able to accurately derive the physical properties and metallicity estimates of the massive stars in these clusters. For the Quintuplet cluster our analysis of the LBVs provides a direct estimate of a-elements and Fe chemical abundances in these objects. For the Arches cluster, we introduce a method based on the N abundance of WNL stars and the theory of evolution of massive stars. For the Central cluster, new observations reveal IRS 8 as an outsider with respect to the rest of massive stars in the cluster both in terms of age and location. Using the derived properties of IR.S 8, a new method is presented to derive metallicity from the OIII feature at 2.115 μm. Our results indicate solar metallicity in the three clusters