Inversion of Qubit Energy Levels in Qubit-Oscillator Circuits in the Deep-Strong-Coupling Regime

NASA Astrophysics Data System (ADS)

Yoshihara, F.; Fuse, T.; Ao, Z.; Ashhab, S.; Kakuyanagi, K.; Saito, S.; Aoki, T.; Koshino, K.; Semba, K.

2018-05-01

We report on experimentally measured light shifts of superconducting flux qubits deep-strongly coupled to L C oscillators, where the coupling constants are comparable to the qubit and oscillator resonance frequencies. By using two-tone spectroscopy, the energies of the six lowest levels of each circuit are determined. We find huge Lamb shifts that exceed 90% of the bare qubit frequencies and inversions of the qubits' ground and excited states when there are a finite number of photons in the oscillator. Our experimental results agree with theoretical predictions based on the quantum Rabi model.

Photocurrent Suppression of Transparent Organic Thin Film Transistors

NASA Astrophysics Data System (ADS)

Chuang, Chiao-Shun; Tsai, Shu-Ting; Lin, Yung-Sheng; Chen, Fang-Chung; Shieh, Hang-Ping D.

2007-12-01

Organic thin-film transistors (OTFTs) with high transmittance and low photosensitivity have been demonstrated. By using titanium dioxide nanoparticles as the additives in the polymer gate insulators, the level of device photoresponse has been reduced. The device shows simultaneously a high transparence and a minimal threshold voltage shift under white light illumination. It is inferred that the localized energy levels deep in the energy gap of pentacene behave as the recombination centers, enhancing substantially the recombination process in the conducting channel of the OTFTs. Therefore, the electron trapping is relieved and the shift of threshold voltage is reduced upon illumination.

Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG

NASA Astrophysics Data System (ADS)

Lyu, Lu; Niu, Dongmei; Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli

2016-01-01

Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.

Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG.

PubMed

Lyu, Lu; Niu, Dongmei; Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli

2016-01-21

Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.

The Kπ Interaction in Finite Volume

NASA Astrophysics Data System (ADS)

Zhou, Dan; Cui, Er-Liang; Chen, Hua-Xing; Geng, Li-Sheng; Zhu, Li-Hua

We calculate energy levels of the Kπ scattering in the K∗ channel in finite volume using chiral unitary theory. We use these energy levels to obtain the Kπ phase shifts and the K∗ meson properties. We also investigate their dependence on the pion mass and compare this with Lattice QCD calculations.

Critical evaluation of measured line positions of 14N16O in X2П state

NASA Astrophysics Data System (ADS)

Sulakshina, O. N.; Borkov, Yu. G.

2018-04-01

All available line positions for unresolved and resolved Λ-doublets of the 14N16O molecule in the X2 П state were collected from the literature and tested using the RITZ computer code. These data have been critically analysed and used to obtain the most complete set of 1789 experimental energy levels of unresolved Λ-doublets covering the 0-35,866 cm-1 interval. A set of 425 experimental energy levels of resolved Λ-doublets covering the 0-5957 cm-1 interval for two states 2П1/2 and 2П3/2 also have been obtained. These levels together with calculated correlation matrix can be used to generate the precise list of transitions with confidence intervals. Comparisons with the HITRAN as well as with Amiot calculations are discussed. The systematic shift between experimental energy levels of unresolved Λ-doublets and those calculated by Amiot for 2П3/2 state was found. The same systematic shift for transitions frequencies of unresolved Λ-doublets in forbidden subbands 2П1/2↔2П3/2 is also established in the HITRAN database. Comparison of the RITZ energy levels with calculated energy levels by Wong at al. was also done. It was found, that experimental RITZ energy levels for resolved Λ-doublets of 14N16O coincide with those calculated by Wong at al. within experimental uncertainties.

Physical Activity, Energy Expenditure, Nutritional Habits, Quality of Sleep and Stress Levels in Shift-Working Health Care Personnel.

PubMed

Roskoden, Frederick Charles; Krüger, Janine; Vogt, Lena Johanna; Gärtner, Simone; Hannich, Hans Joachim; Steveling, Antje; Lerch, Markus M; Aghdassi, Ali A

2017-01-01

Among health care personnel working regular hours or rotating shifts can affect parameters of general health and nutrition. We have investigated physical activity, sleep quality, metabolic activity and stress levels in health care workers from both groups. We prospectively recruited 46 volunteer participants from the workforce of a University Medical Department of which 23 worked in rotating shifts (all nursing) and 21 non-shift regular hours (10 nursing, 13 clerical staff). All were investigated over 7 days by multisensory accelerometer (SenseWear Bodymedia® armband) and kept a detailed food diary. Physical activity and resting energy expenditure (REE) were measured in metabolic equivalents of task (METs). Quality of sleep was assessed as Pittsburgh Sleeping Quality Index and stress load using the Trier Inventory for Chronic Stress questionnaire (TICS). No significant differences were found for overall physical activity, steps per minute, time of exceeding the 3 METs level or sleep quality. A significant difference for physical activity during working hours was found between shift-workers vs. non-shift-workers (p<0.01) and for shift-working nurses (median = 2.1 METs SE = 0.1) vs. non-shift-working clerical personnel (median = 1.5 METs SE = 0.07, p<0.05). Non-shift-working nurses had a significantly lower REE than the other groups (p<0.05). The proportion of fat in the diet was significantly higher (p<0.05) in the office worker group (median = 42% SE = 1.2) whereas shift-working nurses consumed significantly more carbohydrates (median = 46% SE = 1.4) than clerical staff (median = 41% SE = 1.7). Stress assessment by TICS confirmed a significantly higher level of social overload in the shift working group (p<0.05). In this prospective cohort study shift-working had no influence on overall physical activity. Lower physical activity during working hours appears to be compensated for during off-hours. Differences in nutritional habits and stress load warrant larger scale trials to determine the effect on implicit health-associated conditions.

Physical Activity, Energy Expenditure, Nutritional Habits, Quality of Sleep and Stress Levels in Shift-Working Health Care Personnel

PubMed Central

Vogt, Lena Johanna; Gärtner, Simone; Hannich, Hans Joachim; Steveling, Antje; Lerch, Markus M.

2017-01-01

Background Among health care personnel working regular hours or rotating shifts can affect parameters of general health and nutrition. We have investigated physical activity, sleep quality, metabolic activity and stress levels in health care workers from both groups. Methods We prospectively recruited 46 volunteer participants from the workforce of a University Medical Department of which 23 worked in rotating shifts (all nursing) and 21 non-shift regular hours (10 nursing, 13 clerical staff). All were investigated over 7 days by multisensory accelerometer (SenseWear Bodymedia® armband) and kept a detailed food diary. Physical activity and resting energy expenditure (REE) were measured in metabolic equivalents of task (METs). Quality of sleep was assessed as Pittsburgh Sleeping Quality Index and stress load using the Trier Inventory for Chronic Stress questionnaire (TICS). Results No significant differences were found for overall physical activity, steps per minute, time of exceeding the 3 METs level or sleep quality. A significant difference for physical activity during working hours was found between shift-workers vs. non-shift-workers (p<0.01) and for shift-working nurses (median = 2.1 METs SE = 0.1) vs. non-shift-working clerical personnel (median = 1.5 METs SE = 0.07, p<0.05). Non-shift-working nurses had a significantly lower REE than the other groups (p<0.05). The proportion of fat in the diet was significantly higher (p<0.05) in the office worker group (median = 42% SE = 1.2) whereas shift-working nurses consumed significantly more carbohydrates (median = 46% SE = 1.4) than clerical staff (median = 41% SE = 1.7). Stress assessment by TICS confirmed a significantly higher level of social overload in the shift working group (p<0.05). Conclusion In this prospective cohort study shift-working had no influence on overall physical activity. Lower physical activity during working hours appears to be compensated for during off-hours. Differences in nutritional habits and stress load warrant larger scale trials to determine the effect on implicit health-associated conditions. PMID:28081231

Detecting Fermi-level shifts by Auger electron spectroscopy in Si and GaAs

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

Debehets, J.; Homm, P.; Menghini, M.

In this paper, changes in surface Fermi-level of Si and GaAs, caused by doping and cleaning, are investigated by Auger electron spectroscopy. Based on the Auger voltage contrast, we compared the Auger transition peak energy but with higher accuracy by using a more accurate detector and an improved peak position determination method. For silicon, a peak shift as large as 0.46 eV was detected when comparing a cleaned p-type and n-type wafer, which corresponds rather well with the theoretical difference in Fermi-level. If no cleaning was applied, the peak position did not differ significantly for both wafer types, indicating Fermi-levelmore » pinning in the band gap. For GaAs, peak shifts were detected after cleaning with HF and (NH4)2S-solutions in an inert atmosphere (N2-gas). Although the (NH4)2S-cleaning in N2 is very efficient in removing the oxygen from the surface, the observed Ga- and As-peak shifts are smaller than those obtained after the HF-cleaning. It is shown that the magnitude of the shift is related to the surface composition. After Si-deposition on the (NH4)2S-cleaned surface, the Fermi-level shifts back to a similar position as observed for an as-received wafer, indicating that this combination is not successful in unpinning the Fermi-level of GaAs. This work has been funded by J.D.'s PhD fellowship of the Fund of Scientific Research-Flanders (FWO-V) (Dossier No. 11U4516N). P.H. acknowledges support from Becas Chile-CONICYT. This research was also supported by the FWO Odysseus Program, the Belgian Hercules Stichting with the Project No. Her/08/25 and AKUL/13/19 and the KU Leuven project GOA "Fundamental challenges in Semiconductor Research". The authors would also like to thank Bastiaan Opperdoes and Ludwig Henderix for technical support. The work was supported by the U.S. Department of Energy (USDOE), Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, and performed in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). Battelle operates PNNL for the USDOE under contract DE-AC05-76RL01830.« less

Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG

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

Lyu, Lu; Niu, Dongmei, E-mail: mayee@csu.edu.cnmailto; Xie, Haipeng

Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecularmore » tilt angle about the substrate normal with the increasing film thickness.« less

Substrate effect on the growth of Sn thin films

NASA Astrophysics Data System (ADS)

Chakraborty, Suvankar; Menon, Krishnakumar S. R.

2018-05-01

Growth of tin (Sn) on Ag(001), Ag(111) and W(110) substrate has been studied at elevated temperatures (473 K) using x-ray photoemission spectroscopy (XPS) and low energy electron diffraction (LEED). For Sn growth on silver substrates, it is noticed that both Sn 3d and Ag 3d core-level spectra shift in the higher binding energy direction due to the formation of surface alloy with the substrate. In both cases, surface alloy finally transforms into bulk alloy finally reaching bulk Sn value. For Sn growth on W(110) only Sn 3d core-level spectra shift in the higher binding energy direction due to surface core-level effect whereas no shift for tungsten core-level was noticed confirming no alloy formation. Sn is incorporated into the surface of substrate silver layer by removing every alternate or every third silver atoms to relieve the surface tensile stress as confirmed by LEED. On the other hand, tungsten being hard, Sn forms an overlayer structure by sitting in different energetically available positions rather than forming an alloy as energetically also it is not possible. Sn forms alloy with soft substrate silver and form overlayer films with tungsten. These studies are important in understanding the growth mechanism of Sn films on metal substrates.

Molecular implementation of molecular shift register memories

NASA Technical Reports Server (NTRS)

Beratan, David N. (Inventor); Onuchic, Jose N. (Inventor)

1991-01-01

An electronic shift register memory (20) at the molecular level is described. The memory elements are based on a chain of electron transfer molecules (22) and the information is shifted by photoinduced (26) electron transfer reactions. Thus, multi-step sequences of charge transfer reactions are used to move charge with high efficiency down a molecular chain. The device integrates compositions of the invention onto a VLSI substrate (36), providing an example of a molecular electronic device which may be fabricated. Three energy level schemes, molecular implementation of these schemes, optical excitation strategies, charge amplification strategies, and error correction strategies are described.

Large Dispersive Shift of Cavity Resonance Induced by a Superconducting Flux Qubit in the Straddling Regime

NASA Astrophysics Data System (ADS)

Inomata, Kunihiro; Yamamoto, Tsuyoshi; Billangeon, Pierre-M.; Lin, Zhirong; Nakamura, Yasunobu; Tsai, Jaw-Shen; Koshino, Kazuki

2013-03-01

We demonstrate enhancement of the dispersive frequency shift in a coplanar waveguide resonator induced by a capacitively coupled superconducting flux qubit in the straddling regime. The magnitude of the observed shift, 80 MHz for the qubit-resonator detuning of 5 GHz, is quantitatively explained by the generalized Rabi model which takes into account the contribution of the qubit higher energy levels. By applying the enhanced dispersive shift to the qubit readout, we achieved 90 % contrast of the Rabi oscillations which is mainly limited by the energy relaxation of the qubit. We also discuss the qubit readout using a Josephson parametric amplifier. This work was supported by the MEXT Kakenhi ``Quantum Cybernetics'', the JSPS through its FIRST Program, and the NICT Commissioned Research.

Bloch-Siegert shift in an interacting Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Zhang, Jinyi; Eigen, Christoph; Lopes, Raphael; Garratt, Sam; Rousso, David; Smith, Robert P.; Hadzibabic, Zoran; Navon, Nir

2017-04-01

The Bloch-Siegert shift (BSS) is a paradigmatic frequency shift that arises from the nonlinear response of a two-level system (TLS) subjected to strong driving fields. When a TLS is driven by a linearly polarized field, the co-rotating-wave component leads to the famous Rabi oscillations. By contrast the co-rotating-wave component, whose role is usually neglected in a weak driving, leads to a frequency shift of the TLS resonance frequency. This phenomenon is encountered in various areas, from quantum optics to nuclear magnetic resonance.Here, we investigate the BSS in a box-trapped 87 Rb Bose-Einstein condensate (BEC) driven by a strong oscillating magnetic field gradient. By tuning the chemical potential of the gas, we investigate how the BSS evolves from the ideal shift of the two lowest energy levels of a single particle in a box to the unexplored shift of long-wavelength collective excitations of the interacting BEC.

Energy shifts in photoemission lines during the tetragonal- to cubic-phase transition in BaTiO3 single crystals and systems with CoFe2O4 and NiFe2O4 overlayers

NASA Astrophysics Data System (ADS)

Welke, M.; Huth, P.; Dabelow, K.; Gorgoi, M.; Schindler, K.-M.; Chassé, A.; Denecke, R.

2018-05-01

In BaTiO3 the phase transition from tetragonal to cubic is connected with the disappearance of the ferroelectric polarization. In photoelectron spectroscopy huge transient shifts in the binding energies of all core-level photoemission lines have been observed while heating and cooling through the Curie temperature. Excitation energies from 2 keV to 6 keV have been used to show this to be a bulk effect and not a surface effect alone. These observations are discussed in terms of charging, which results from the disappearance of the ferroelectric polarization. This mechanism has previously been proposed as the origin of electron emission in ferroelectric materials. Besides the jump-like shifts, additional permanent shifts in binding energies have been observed for the tetragonal and the cubic phase. These experimental shifts have been related to theoretical ones from ab initio calculations. In addition to BaTiO3 single crystals, systems with CoFe2O4 and NiFe2O4 overlayers on BaTiO3 have been investigated. The low conductivity of these layers sets them apart from metallic overlayers like Fe or Co, where the shifts are suppressed. This difference adds further support for charging as the origin of the effect.

Adiabatic perturbation theory for atoms and molecules in the low-frequency regime

NASA Astrophysics Data System (ADS)

Martiskainen, Hanna; Moiseyev, Nimrod

2017-12-01

There is an increasing interest in the photoinduced dynamics in the low frequency, ω, regime. The multiphoton absorptions by molecules in strong laser fields depend on the polarization of the laser and on the molecular structure. The unique properties of the interaction of atoms and molecules with lasers in the low-frequency regime imply new concepts and directions in strong-field light-matter interactions. Here we represent a perturbational approach for the calculations of the quasi-energy spectrum in the low-frequency regime, which avoids the construction of the Floquet operator with extremely large number of Floquet channels. The zero-order Hamiltonian in our perturbational approach is the adiabatic Hamiltonian where the atoms/molecules are exposed to a dc electric field rather than to ac-field. This is in the spirit of the first step in the Corkum three-step model. The second-order perturbation correction terms are obtained when i ℏ ω ∂/∂ τ serves as a perturbation and τ is a dimensionless variable. The second-order adiabatic perturbation scheme is found to be an excellent approach for calculating the ac-field Floquet solutions in our test case studies of a simple one-dimensional time-periodic model Hamiltonian. It is straightforward to implement the perturbation approach presented here for calculating atomic and molecular energy shifts (positions) due to the interaction with low-frequency ac-fields using high-level electronic structure methods. This is enabled since standard quantum chemistry packages allow the calculations of atomic and molecular energy shifts due to the interaction with dc-fields. In addition to the shift of the energy positions, the energy widths (inverse lifetimes) can be obtained at the same level of theory. These energy shifts are functions of the laser parameters (low frequency, intensity, and polarization).

Self-Reported Recovery from 2-Week 12-Hour Shift Work Schedules: A 14-Day Follow-Up.

PubMed

Merkus, Suzanne L; Holte, Kari Anne; Huysmans, Maaike A; van de Ven, Peter M; van Mechelen, Willem; van der Beek, Allard J

2015-09-01

Recovery from fatigue is important in maintaining night workers' health. This study compared the course of self-reported recovery after 2-week 12-hour schedules consisting of either night shifts or swing shifts (i.e., 7 night shifts followed by 7 day shifts) to such schedules consisting of only day work. Sixty-one male offshore employees-20 night workers, 16 swing shift workers, and 25 day workers-rated six questions on fatigue (sleep quality, feeling rested, physical and mental fatigue, and energy levels; scale 1-11) for 14 days after an offshore tour. After the two night-work schedules, differences on the 1(st) day (main effects) and differences during the follow-up (interaction effects) were compared to day work with generalized estimating equations analysis. After adjustment for confounders, significant main effects were found for sleep quality for night workers (1.41, 95% confidence interval 1.05-1.89) and swing shift workers (1.42, 95% confidence interval 1.03-1.94) when compared to day workers; their interaction terms were not statistically significant. For the remaining fatigue outcomes, no statistically significant main or interaction effects were found. After 2-week 12-hour night and swing shifts, only the course for sleep quality differed from that of day work. Sleep quality was poorer for night and swing shift workers on the 1(st) day off and remained poorer for the 14-day follow-up. This showed that while working at night had no effect on feeling rested, tiredness, and energy levels, it had a relatively long-lasting effect on sleep quality.

Valence-band-edge shift due to doping in p + GaAs

NASA Astrophysics Data System (ADS)

Silberman, J. A.; de Lyon, T. J.; Woodall, J. M.

1991-05-01

Accurate knowledge of the shifts in valence- and conduction-band edges due to heavy doping effects is crucial in modeling GaAs device structures that utilize heavily doped layers. X-ray photoemission spectroscopy was used to deduce the shift in the valence-band-edge induced by carbon (p type) doping to a carrier density of 1×1020 cm-3 based on a determination of the bulk binding energy of the Ga and As core levels in this material. Analysis of the data indicates that the shift of the valence-band maximum into the gap and the penetration of the Fermi level into the valence bands exactly compensate at this degenerate carrier concentration, to give ΔEv =0.12±0.05 eV.

Effects of the finite size of the ion (dd{mu}){sup +} on the energy levels of the molecules (dd{mu})e and (dd{mu})dee

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

Harston, M.R.; Hara, S.; Kino, Y.

1997-10-01

The energy shift due to the finite size of the pseudonucleus (dd{mu}){sub 11}{sup +} in the molecules (dd{mu}){sub 11}e and (dd{mu}){sub 11}dee, the subscripts indicating the first excited state with total angular momentum of one unit, is of importance in the theoretical estimation of the rate of d-d fusion catalyzed by negative muons. The energy shift in the molecule (dd{mu}){sub 11}e is calculated using perturbation theory up to second order. The finite-size shift is found to be 1.46 meV. This is significantly larger than the value of 0.7 meV for this energy shift calculated by Bakalov [Muon Catalyzed Fusion {boldmore » 3}, 321 (1988)] by a method similar to the present method; recently found excellent agreement of theory with experimental results for the formation rate of the molecule (dd{mu}){sub 11}dee was based on Bakalov{close_quote}s value with some modifications. The results of a direct calculation of the finite-size energy shifts in (dd{mu}){sub 11}dee using first-order perturbation theory are presented. The contribution from the quadrupole component of the (dd{mu}){sub 11} charge distribution, which is not taken into account in the conventional scaling procedure based on the finite-size energy shifts of (dd{mu}){sub 11}e, is found to be of the order of 1 meV and to depend on the angular-momentum states of (dd{mu}){sub 11}dee. Sources of uncertainty in the current theoretical estimates are also discussed. {copyright} {ital 1997} {ital The American Physical Society}« less

Hard X-ray photoemission study of the Fabre salts (TMTTF)2X (X = SbF6 and PF6)

NASA Astrophysics Data System (ADS)

Medjanik, Katerina; de Souza, Mariano; Kutnyakhov, Dmytro; Gloskovskii, Andrei; Müller, Jens; Lang, Michael; Pouget, Jean-Paul; Foury-Leylekian, Pascale; Moradpour, Alec; Elmers, Hans-Joachim; Schönhense, Gerd

2014-11-01

Core-level photoemission spectra of the Fabre salts with X = SbF6 and PF6 were taken using hard X-rays from PETRA III, Hamburg. In these salts TMTTF layers show a significant stack dimerization with a charge transfer of 1 e per dimer to the anion SbF6 or PF6. At room temperature and slightly below the core-level spectra exhibit single lines, characteristic for a well-screened metallic state. At reduced temperatures progressive charge localization sets in, followed by a 2nd order phase transition into a charge-ordered ground state. In both salts groups of new core-level signals occur, shifted towards lower kinetic energies. This is indicative of a reduced transverse-conductivity across the anion layers, visible as layer-dependent charge depletion for both samples. The surface potential was traced via shifts of core-level signals of an adsorbate. A well-defined potential could be established by a conducting cap layer of 5 nm aluminum which appears "transparent" due to the large probing depth of HAXPES (8-10 nm). At the transition into the charge-ordered phase the fluorine 1 s line of (TMTTF)2SbF6 shifts by 2.8 eV to higher binding energy. This is a spectroscopic fingerprint of the loss of inversion symmetry accompanied by a cooperative shift of the SbF6 anions towards the more positively charged TMTTF donors. This shift does not occur for the X = PF6 compound, most likely due to smaller charge disproportion or due to the presence of charge disorder.

Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine

DOE PAGES

Sadybekov, Arman; Krylov, Anna I.

2017-07-07

A theoretical approach for calculating core-level states in condensed phase is presented. The approach is based on equation-of-motion coupled-cluster theory (EOMCC) and effective fragment potential (EFP) method. By introducing an approximate treatment of double excitations in the EOM-CCSD (EOM-CC with single and double substitutions) ansatz, we address poor convergence issues that are encountered for the core-level states and significantly reduce computational costs. While the approximations introduce relatively large errors in the absolute values of transition energies, the errors are systematic. Consequently, chemical shifts, changes in ionization energies relative to reference systems, are reproduced reasonably well. By using different protonation formsmore » of solvated glycine as a benchmark system, we show that our protocol is capable of reproducing the experimental chemical shifts with a quantitative accuracy. The results demonstrate that chemical shifts are very sensitive to the solvent interactions and that explicit treatment of solvent, such as EFP, is essential for achieving quantitative accuracy.« less

Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine

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

Sadybekov, Arman; Krylov, Anna I.

A theoretical approach for calculating core-level states in condensed phase is presented. The approach is based on equation-of-motion coupled-cluster theory (EOMCC) and effective fragment potential (EFP) method. By introducing an approximate treatment of double excitations in the EOM-CCSD (EOM-CC with single and double substitutions) ansatz, we address poor convergence issues that are encountered for the core-level states and significantly reduce computational costs. While the approximations introduce relatively large errors in the absolute values of transition energies, the errors are systematic. Consequently, chemical shifts, changes in ionization energies relative to reference systems, are reproduced reasonably well. By using different protonation formsmore » of solvated glycine as a benchmark system, we show that our protocol is capable of reproducing the experimental chemical shifts with a quantitative accuracy. The results demonstrate that chemical shifts are very sensitive to the solvent interactions and that explicit treatment of solvent, such as EFP, is essential for achieving quantitative accuracy.« less

Strong-field two-photon transition by phase shaping

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

Lee, Sangkyung; Lim, Jongseok; Ahn, Jaewook

2010-08-15

We demonstrate the ultrafast coherent control of a nonlinear two-photon absorption in a dynamically shifted energy level structure. We use a spectrotemporal laser-pulse shaping that is programed to preserve the resonant absorption condition during the intense laser-field interaction. Experiments carried out in the strong-field regime of two-photon absorption in the ground state of atomic cesium reveal that the analytically obtained offset and curvature of a laser spectrum compensate the effect of both static and dynamic energy shifts of the given light-atom interaction.

Hybrid functional study of α-uranium

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

Kaur, Gurpreet, E-mail: gurpreet@igcar.gov.in; Chinnappan, Ravi; Panigrahi, B. K.

2016-05-23

We have used the hybrid density functionals to study the structural and electronic properties of alpha-U. The fraction of exact Hartree Folk exchange used is varied from 0.0 to 0.6. The equilibrium volume is found to be underestimated and bulk modulus overestimated with HSE as compared to both calculated by PBE and the experimental values. Electronic bands below the Fermi level are found to shift to lower energy with respect to PBE electronic bands which itself gives the bands shifted to lower energies as compared to UPS experiments.

Large, valley-exclusive Bloch-Siegert shift in monolayer WS2

NASA Astrophysics Data System (ADS)

Sie, Edbert J.; Lui, Chun Hung; Lee, Yi-Hsien; Fu, Liang; Kong, Jing; Gedik, Nuh

2017-03-01

Coherent interaction with off-resonance light can be used to shift the energy levels of atoms, molecules, and solids. The dominant effect is the optical Stark shift, but there is an additional contribution from the so-called Bloch-Siegert shift that has eluded direct and exclusive observation in solids. We observed an exceptionally large Bloch-Siegert shift in monolayer tungsten disulfide (WS2) under infrared optical driving. By controlling the light helicity, we could confine the Bloch-Siegert shift to occur only at one valley, and the optical Stark shift at the other valley, because the two effects obey opposite selection rules at different valleys. Such a large and valley-exclusive Bloch-Siegert shift allows for enhanced control over the valleytronic properties of two-dimensional materials.

Exercise, Energy Balance and the Shift Worker

PubMed Central

Atkinson, Greg; Fullick, Sarah; Grindey, Charlotte; Maclaren, Don; Waterhouse, Jim

2009-01-01

Shift work is now common in society and is not restricted to heavy industry or emergency services, but is increasingly found amongst ‘white collar’ occupations and the growing number of service industries. Participation in shift work is associated with increased body mass index, prevalence of obesity and other health problems. We review the behavioural and biological disturbances that occur during shift work and discuss their impact on leisure-time physical activity and energy balance. Shift work generally decreases opportunities for physical activity and participation in sports. For those shift workers who are able to exercise, subjective and biological responses can be altered if the exercise is taken at unusual times of day and/or if the shift worker is sleep-deprived. These altered responses may in turn impact on the longer-term adherence to an exercise programme. The favourable effects of exercise on body mass control and sleep quality have not been confirmed in shift workers. Similarly, recent reports of relationships between sleep duration and obesity have not been examined in a shift work context. There is no evidence that exercise can mediate certain circadian rhythm characteristics (e.g. amplitude or timing) for improved tolerance to shift work. Total energy intake and meal composition do not seem to be affected by participation in shift work. Meal frequency is generally reduced but snacking is increased on the night shift. Unavailability of preferred foods in the workplace, a lack of time, and a reduced desire to eat at night explain these findings. ‘Normal’ eating habits with the family are also disrupted. The metabolic responses to food are also altered by shift work-mediated disruptions to sleep and circadian rhythms. Whether any interactions on human metabolism exist between timing or content of food intake and physical activity during shift work is not known at present. There are very few randomised controlled studies on the efficacy of physical activity or dietary interventions during shift work. Some favourable effects of such interventions on fatigue levels at work have been reported, but biological and behavioural outcomes relevant to long-term health and energy balance have not been studied adequately. In addition, recruitment and retention of research participants for randomised controlled trials of physical activity or dietary interventions has been very difficult. We present a model of the various behavioural and biological factors relevant to exercise and energy balance during shift work as a framework for future research. PMID:18620467

Detecting Fermi-level shifts by Auger electron spectroscopy in Si and GaAs

NASA Astrophysics Data System (ADS)

Debehets, J.; Homm, P.; Menghini, M.; Chambers, S. A.; Marchiori, C.; Heyns, M.; Locquet, J. P.; Seo, J. W.

2018-05-01

In this paper, changes in surface Fermi-level of Si and GaAs, caused by doping and cleaning, are investigated by Auger electron spectroscopy. Based on the Auger voltage contrast, we compared the Auger transition peak energy but with higher accuracy by using a more accurate analyzer and an improved peak position determination method. For silicon, a peak shift as large as 0.46 eV was detected when comparing a cleaned p-type and n-type wafer, which corresponds rather well with the theoretical difference in Fermi-levels. If no cleaning was applied, the peak position did not differ significantly for both wafer types, indicating Fermi-level pinning in the band gap. For GaAs, peak shifts were detected after cleaning with HF and (NH4)2S-solutions in an inert atmosphere (N2-gas). Although the (NH4)2S-cleaning in N2 is very efficient in removing the oxygen from the surface, the observed Ga- and As-peak shifts are smaller than those obtained after the HF-cleaning. It is shown that the magnitude of the shift is related to the surface composition. After Si-deposition on the (NH4)2S-cleaned surface, the Fermi-level shifts back to a similar position as observed for an as-received wafer, indicating that this combination is not successful in unpinning the Fermi-level of GaAs.

Level Density in the Complex Scaling Method

NASA Astrophysics Data System (ADS)

Suzuki, R.; Myo, T.; Katō, K.

2005-06-01

It is shown that the continuum level density (CLD) at unbound energies can be calculated with the complex scaling method (CSM), in which the energy spectra of bound states, resonances and continuum states are obtained in terms of L(2) basis functions. In this method, the extended completeness relation is applied to the calculation of the Green functions, and the continuum-state part is approximately expressed in terms of discretized complex scaled continuum solutions. The obtained result is compared with the CLD calculated exactly from the scattering phase shift. The discretization in the CSM is shown to give a very good description of continuum states. We discuss how the scattering phase shifts can inversely be calculated from the discretized CLD using a basis function technique in the CSM.

Self-Reported Recovery from 2-Week 12-Hour Shift Work Schedules: A 14-Day Follow-Up

PubMed Central

Merkus, Suzanne L.; Holte, Kari Anne; Huysmans, Maaike A.; van de Ven, Peter M.; van Mechelen, Willem; van der Beek, Allard J.

2015-01-01

Background Recovery from fatigue is important in maintaining night workers' health. This study compared the course of self-reported recovery after 2-week 12-hour schedules consisting of either night shifts or swing shifts (i.e., 7 night shifts followed by 7 day shifts) to such schedules consisting of only day work. Methods Sixty-one male offshore employees—20 night workers, 16 swing shift workers, and 25 day workers—rated six questions on fatigue (sleep quality, feeling rested, physical and mental fatigue, and energy levels; scale 1–11) for 14 days after an offshore tour. After the two night-work schedules, differences on the 1st day (main effects) and differences during the follow-up (interaction effects) were compared to day work with generalized estimating equations analysis. Results After adjustment for confounders, significant main effects were found for sleep quality for night workers (1.41, 95% confidence interval 1.05–1.89) and swing shift workers (1.42, 95% confidence interval 1.03–1.94) when compared to day workers; their interaction terms were not statistically significant. For the remaining fatigue outcomes, no statistically significant main or interaction effects were found. Conclusion After 2-week 12-hour night and swing shifts, only the course for sleep quality differed from that of day work. Sleep quality was poorer for night and swing shift workers on the 1st day off and remained poorer for the 14-day follow-up. This showed that while working at night had no effect on feeling rested, tiredness, and energy levels, it had a relatively long-lasting effect on sleep quality. PMID:26929834

A molecular shift register based on electron transfer

NASA Technical Reports Server (NTRS)

Hopfield, J. J.; Onuchic, Josenelson; Beratan, David N.

1988-01-01

An electronic shift-register memory at the molecular level is described. The memory elements are based on a chain of electron-transfer molecules and the information is shifted by photoinduced electron-transfer reactions. This device integrates designed electronic molecules onto a very large scale integrated (silicon microelectronic) substrate, providing an example of a 'molecular electronic device' that could actually be made. The design requirements for such a device and possible synthetic strategies are discussed. Devices along these lines should have lower energy usage and enhanced storage density.

Response of Cryolite-Based Bath to a Shift in Heat Input/output Balance

NASA Astrophysics Data System (ADS)

Liu, Jingjing; Taylor, Mark; Dorreen, Mark

2017-04-01

A technology for low amperage potline operation is now recognized as a competitive advantage for the aluminum smelting industry in order to align smelter operations with the power and aluminum price markets. This study investigates the cryolite-based bath response to heat balance shifts when the heat extraction from the bath is adjusted to different levels in a laboratory analogue. In the analogue experiments, the heat balance shift is driven by a graphite `cold finger' heat exchanger, which can control the heat extraction from the analogue, and a corresponding change in heat input from the furnace which maintains the control temperature of the lab "cell." This paper reports the first experimental results from shifting the steady state of the lab cell heat balance, and investigates the effects on the frozen ledge and bath superheat. The lab cell energy balances are compared with energy balances in a published industrial cell model.

Long-term shifts in life-cycle energy efficiency and carbon intensity.

PubMed

Yeh, Sonia; Mishra, Gouri Shankar; Morrison, Geoff; Teter, Jacob; Quiceno, Raul; Gillingham, Kenneth; Riera-Palou, Xavier

2013-03-19

The quantity of primary energy needed to support global human activity is in large part determined by how efficiently that energy is converted to a useful form. We estimate the system-level life-cycle energy efficiency (EF) and carbon intensity (CI) across primary resources for 2005-2100. Our results underscore that although technological improvements at each energy conversion process will improve technology efficiency and lead to important reductions in primary energy use, market mediated effects and structural shifts toward less efficient pathways and pathways with multiple stages of conversion will dampen these efficiency gains. System-level life-cycle efficiency may decrease as mitigation efforts intensify, since low-efficiency renewable systems with high output have much lower GHG emissions than some high-efficiency fossil fuel systems. Climate policies accelerate both improvements in EF and the adoption of renewable technologies, resulting in considerably lower primary energy demand and GHG emissions. Life-cycle EF and CI of useful energy provide a useful metric for understanding dynamics of implementing climate policies. The approaches developed here reiterate the necessity of a combination of policies that target efficiency and decarbonized energy technologies. We also examine life-cycle exergy efficiency (ExF) and find that nearly all of the qualitative results hold regardless of whether we use ExF or EF.

Quantum confined Stark effect in organic fluorophores.

NASA Astrophysics Data System (ADS)

Peng, Xihong; Anderson, John; Tepper, Gary; Bandyopadhyay, Supriyo; Nayak, Saroj

2008-03-01

Fluorescent molecules have widely been used to detect and visualize structure and processes in biological samples due to its extraordinary sensitivity. However, the emission spectra of flurophores are usually broad and the accurate identification is difficult. Recently, experiments show that energy shifts by Stark effect can be used to aid the identification of organic molecules [1]. Stark effect originates from the shifting/splitting of energy levels when a molecule is under an external electric field, which shows a shift/splitting of a peak in absorption/emission spectra. The size of the shift depends on the magnitude of the external field and the molecular structure. In this talk we will show our theoretical study of the peak shifts on emission spectra for a series of organic fluorophores such as tyrosine, tryptophan, rhodamine123 and coumarin314 using density functional theory. We find that a particular peak shift is determined by the local dipole moments of molecular orbitals rather than the global dipole moment of the molecule. These molecular-specific shifts in emission spectra may enable to improve molecular identification in biosensors. Our results will be compared with experimental data. [1]Unpublished, S. Sarkar, B. Kanchibotla, S. Bandyopadhyay, G. Tepper, J. Edwards, J. Anderson, and R. Kessick.

Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces

NASA Astrophysics Data System (ADS)

Romanyuk, O.; Supplie, O.; Susi, T.; May, M. M.; Hannappel, T.

2016-10-01

The atomic and electronic band structures of GaP/Si(001) heterointerfaces were investigated by ab initio density functional theory calculations. Relative total energies of abrupt interfaces and mixed interfaces with Si substitutional sites within a few GaP layers were derived. It was found that Si diffusion into GaP layers above the first interface layer is energetically unfavorable. An interface with Si/Ga substitution sites in the first layer above the Si substrate is energetically the most stable one in thermodynamic equilibrium. The electronic band structure of the epitaxial GaP/Si(001) heterostructure terminated by the (2 ×2 ) surface reconstruction consists of surface and interface electronic states in the common band gap of two semiconductors. The dispersion of the states is anisotropic and differs for the abrupt Si-Ga, Si-P, and mixed interfaces. Ga 2 p , P 2 p , and Si 2 p core-level binding-energy shifts were computed for the abrupt and the lowest-energy heterointerface structures. Negative and positive core-level shifts due to heterovalent bonds at the interface are predicted for the abrupt Si-Ga and Si-P interfaces, respectively. The distinct features in the heterointerface electronic structure and in the core-level shifts open new perspectives in the experimental characterization of buried polar-on-nonpolar semiconductor heterointerfaces.

Coulomb displacement energies of excited states

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

Sherr, R.; Bertsch, G.

The Bansal--French--Zamick model is quite successful in accounting for the Coulomb displacement energies of excited particle--hole states in a variety of light nuclei. Level shifts are typically reproduced to within 50 keV. However, the model fails for certain excited 0$sup +$ states, and this remains a puzzle. (AIP)

High resolution photoemission investigation: The oxidation of W

NASA Astrophysics Data System (ADS)

Morar, J. F.; Himpsel, F. J.; Hughes, G. J.; Jordan, J. L.; McFeely, F. R.; Hollinge, G.

High resolution photoemission measurements of surface oxide layers on tungsten has revealed a set of well resolved core level shifts characteristic of individual metal oxidation states. Measurement and analysis of this type of data can provide specific and quantitative chemical information about surface oxides. The formation of bonds between transition metals and strongly electronegative elements such as oxygen and fluorine results in charge transfer with the effect of shifting the metal core electron binding energies. The magnitude of such shifts depends primarily on two factors; the amount of charge transfer and the screening ability of the metals electrons. The size of core-level shifts tend to increase with additional charge transfer and be decreased by screening. In the case of tungsten the amount of screening should be a function of oxygen content since the oxygen ties up free electrons which are effective at screening. A continuous change in the tungsten core level shifts is observed with increasing oxygen content, i.e., as the screening changes from that characteristic of a metal screened to that characteristic of an insulator unscreened.

Quantum anomalous Bloch-Siegert shift in Weyl semimetal

NASA Astrophysics Data System (ADS)

Kumar, Upendra; Kumar, Vipin; Enamullah, Setlur, Girish S.

2018-05-01

A periodic exchange of energy between the light field and two level system is known as Rabi oscillations. The Bloch-Siegert shift (BSS) is a shift in Rabi oscillation resonance condition, when the driving field is sufficiently strong. There are new type of oscillations exhibit in Weyl semimetal at far from resonance, known as anomalous Rabi oscillation. In this work, we study the phenomenon of the Bloch-Siegert shift in Weyl semimetal at far from resonance called anomalous Bloch-Siegert shift (ABSS) by purely quantum mechanical treatment and describe it's anisotropic nature. A fully numerical solution of the Floquet-Bloch equations unequivocally establishes the presence of not only anomalous Rabi oscillations in these systems but also their massless character.

Nearshore energy subsidies support Lake Michigan fishes and invertebrates following major changes in food web structure

USGS Publications Warehouse

Turschak, Benjamin A; Bunnell, David B.; Czesny, Sergiusz J.; Höök, Tomas O.; Janssen, John; Warner, David M.; Bootsma, Harvey A

2014-01-01

Aquatic food webs that incorporate multiple energy channels (e.g. nearshore benthic or pelagic) with varying productivity and turnover rates convey stability to biological communities by providing multiple independent energy sources. Within the Lake Michigan food web, invasive dreissenid mussels have caused rapid changes to food web structure and potentially altered the channels through which consumers acquire energy. We used stable C and N isotopes to determine how Lake Michigan food web structure has changed in the past decade, coincident with the expansion of dreissenid mussels, decreased pelagic phytoplankton production and increased nearshore benthic algal production. Fish and invertebrate samples collected from sites around Lake Michigan were analyzed to determine taxa-specific 13C:12C (delta 13C) and 15N:14N (delta 15N) ratios. Sampling took place during two distinct periods, 2002-2003 and 2010-2012, that spanned the period of dreissenid expansion, and included nearshore, pelagic and profundal fish and invertebrate taxa. Magnitude and direction of the 13C shift indicated significantly greater reliance upon nearshore benthic energy sources among nearly all fish taxa as well as profundal invertebrates. Although the mechanisms underlying this 13C shift likely varied among species, possible causes include the transport of benthic algal production to offshore waters and an increased reliance on nearshore prey items. Delta 15N shifts were more variable and of smaller magnitude across taxa although declines in delta 15N among some pelagic fishes may indicate a shift to alternative prey resources. Lake Michigan fishes and invertebrates appear to have responded to dreissenid induced changes in nutrient and energy pathways by switching from pelagic to alternative nearshore energy subsidies. Although large shifts in energy allocation (i.e. pelagic to nearshore benthic) resulting from invasive species appear to have affected total production at upper trophic levels, changes in trophic structure and utilization of novel energy pathways may help to stabilize food webs following species invasions.

Nuclide Depletion Capabilities in the Shift Monte Carlo Code

DOE PAGES

Davidson, Gregory G.; Pandya, Tara M.; Johnson, Seth R.; ...

2017-12-21

A new depletion capability has been developed in the Exnihilo radiation transport code suite. This capability enables massively parallel domain-decomposed coupling between the Shift continuous-energy Monte Carlo solver and the nuclide depletion solvers in ORIGEN to perform high-performance Monte Carlo depletion calculations. This paper describes this new depletion capability and discusses its various features, including a multi-level parallel decomposition, high-order transport-depletion coupling, and energy-integrated power renormalization. Several test problems are presented to validate the new capability against other Monte Carlo depletion codes, and the parallel performance of the new capability is analyzed.

Interfacial properties at the organic-metal interface probed using quantum well states

NASA Astrophysics Data System (ADS)

Lin, Meng-Kai; Nakayama, Yasuo; Wang, Chin-Yung; Hsu, Jer-Chia; Pan, Chih-Hao; Machida, Shin-ichi; Pi, Tun-Wen; Ishii, Hisao; Tang, S.-J.

2012-10-01

Using angle-resolved photoemission spectroscopy, we investigated the interfacial properties between the long-chain normal-alkane molecule n-CH3(CH2)42CH3 [tetratetracontane (TTC)] and uniform Ag films using the Ag quantum well states. The entire quantum well state energy band dispersions were observed to shift toward the Fermi level with increasing adsorption coverage of TTC up to 1 monolayer (ML). However, the energy shifts upon deposition of 1 ML of TTC are approximately inversely dependent on the Ag film thickness, indicating a quantum-size effect. In the framework of the pushback and image-force models, we applied the Bohr-Sommerfeld quantization rule with the modified Coulomb image potential for the phase shift at the TTC/Ag interface to extract the dielectric constant for 1 ML of TTC.

Lifetimes in Te 124 : Examining critical-point symmetry in the Te nuclei

DOE PAGES

Hicks, S. F.; Vanhoy, J. R.; Burkett, P. G.; ...

2017-03-27

The Doppler-shift attenuation method following inelastic neutron scattering was used to determine the lifetimes of nuclear levels to 3.3-MeV excitation in 124Te. Level energies and spins, γ -ray energies and branching ratios, and multipole-mixing ratios were deduced from measured γ-ray angular distributions at incident neutron energies of 2.40 and 3.30 MeV, γ-ray excitation functions, and γγ coincidence measurements. The newly obtained reduced transition probabilities and level energies for 124Te were compared to critical-point symmetry model predictions. The E(5) and β 4 potential critical-point symmetries were also investigated in 122Te and 126Te.

Size effects in electronic and catalytic properties of unsupported palladium nanoparticles in electrooxidation of formic acid.

PubMed

Zhou, Wei Ping; Lewera, Adam; Larsen, Robert; Masel, Rich I; Bagus, Paul S; Wieckowski, Andrzej

2006-07-13

We report a combined X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV), and chronoamperometry (CA) study of formic acid electrooxidation on unsupported palladium nanoparticle catalysts in the particle size range from 9 to 40 nm. The CV and CA measurements show that the most active catalyst is made of the smallest (9 and 11 nm) Pd nanoparticles. Besides the high reactivity, XPS data show that such nanoparticles display the highest core-level binding energy (BE) shift and the highest valence band (VB) center downshift with respect to the Fermi level. We believe therefore that we found a correlation between formic acid oxidation current and BE and VB center shifts, which, in turn, can directly be related to the electronic structure of palladium nanoparticles of different particle sizes. Clearly, such a trend using unsupported catalysts has never been reported. According to the density functional theory of heterogeneous catalysis, and mechanistic considerations, the observed shifts are caused by a weakening of the bond strength of the COOH intermediate adsorption on the catalyst surface. This, in turn, results in the increase in the formic acid oxidation rate to CO2 (and in the associated oxidation current). Overall, our measurements demonstrate the particle size effect on the electronic properties of palladium that yields different catalytic activity in the HCOOH oxidation reaction. Our work highlights the significance of the core-level binding energy and center of the d-band shifts in electrocatalysis and underlines the value of the theory that connects the center of the d-band shifts to catalytic reactivity.

Effects of Differing Energy Dependences in Three Level-Density Models on Calculated Cross Sections

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

Fu, C.Y.

2000-07-15

Three level-density formalisms commonly used for cross-section calculations are examined. Residual nuclides in neutron interaction with {sup 58}Ni are chosen to quantify the well-known differences in the energy dependences of the three formalisms. Level-density parameters for the Gilbert and Cameron model are determined from experimental information. Parameters for the back-shifted Fermi-gas and generalized superfluid models are obtained by fitting their level densities at two selected energies for each nuclide to those of the Gilbert and Cameron model, forcing the level densities of the three models to be as close as physically allowed. The remaining differences are in their energy dependencesmore » that, it is shown, can change the calculated cross sections and particle emission spectra significantly, in some cases or energy ranges by a factor of 2.« less

Respiration, respiratory metabolism and energy consumption under weightless conditions

NASA Technical Reports Server (NTRS)

Kasyan, I. I.; Makarov, G. F.

1975-01-01

Changes in the physiological indices of respiration, respiratory metabolism and energy consumption in spacecrews under weightlessness conditions manifest themselves in increased metabolic rates, higher pulmonary ventilation volume, oxygen consumption and carbon dioxide elimination, energy consumption levels in proportion to reduction in neuroemotional and psychic stress, adaptation to weightlessness and work-rest cycles, and finally in a relative stabilization of metabolic processes due to hemodynamic shifts.

Adsorbate-induced shifts of electronic surface states: Cs on the (100) faces of tungsten, molybdenum, and tantalum

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

Soukiassian, P.; Riwan, R.; Lecante, J.

1985-04-15

The adsorption of cesium on the (100) faces of W, Mo, and Ta for coverages between 0 and 1 monolayer is studied by angle-resolved ultraviolet photoemission spectroscopy with use of synchro- tron radiation, by electron-energy-loss spectroscopy, and by low-energy electron diffraction. With increasing cesiation, the W(100) surface state at Gamma-bar located 0.3 eV below the Fermi level is shifted by up to 1.0 eV to larger binding energies while remaining sharp and intense. A similar behavior is observed on Ta(100), whereas on Mo(100) the shift of 0.9 eV of this surface state is accompanied by a pronounced attenuation of itsmore » intensity. These experimental shifts are shown to be in excellent agreement with all-electron local-density-functional results obtained with the full-potential linearized augmented-plane-wave method for Cs monolayers on the W(100) and Mo(100) surfaces. Based on these ab initio results, the electronic origin of the shifts is understood by the formation of strongly polarized covalent bonds between the d-like surface states and the Cs 6s--derived valence states. It is argued that even at high Cs coverages, the main electron-energy-loss peaks, which are observed between 1 and 2 eV, could be interpreted as Cs 6s..-->..6p--like interband transitions rather than as surface-plasmon peaks.« less

Three-Photon-Annihilation Contributions to Positronium Energies at Order m α7

NASA Astrophysics Data System (ADS)

Adkins, Gregory S.; Kim, Minji; Parsons, Christian; Fell, Richard N.

2015-12-01

Positronium spectroscopy (n =1 hyperfine splitting, n =2 fine structure, and the 2 S -1 S interval) has reached a precision of order 1 MHz. Vigorous ongoing efforts to improve the experimental results motivate the calculation of the positronium energy levels at order m α7. In this Letter, we present the result for a complete class of such contributions—those involving virtual annihilation of positronium to three photons in an intermediate state. We find an energy shift of 2.6216 (11 )m α7/(n π )3=11.5 /n3 kHz for the spin-triplet S state with principal quantum number n . The corresponding energy shift for true muonium (the μ+μ- bound state) is 2.38 /n3 MHz with an additional -5.33 /n3 MHz coming from electronic vacuum polarization.

Magnetic-field-driven electron transport in ferromagnetic/ insulator/semiconductor hybrid structures

NASA Astrophysics Data System (ADS)

Volkov, N. V.; Tarasov, A. S.; Rautskii, M. V.; Lukyanenko, A. V.; Varnakov, S. N.; Ovchinnikov, S. G.

2017-10-01

Extremely large magnetotransport phenomena were found in the simple devices fabricated on base of the Me/SiO2/p-Si hybrid structures (where Me are Mn and Fe). These effects include gigantic magnetoimpedance (MI), dc magnetoresistance (MR) and the lateral magneto-photo-voltaic effect (LMPE). The MI and MR values exceed 106% in magnetic field about 0.2 T for Mn/SiO2/p-Si Schottky diode. LMPE observed in Fe/SiO2/p-Si lateral device reaches the value of 104% in a field of 1 T. We believe that in case with the Schottky diode MR and MI effects are originate from magnetic field influence on impact ionization process by two different ways. First, the trajectory of the electron is deflected by a magnetic field, which suppresses acquisition of kinetic energy and therefore impact ionization. Second, the magnetic field gives rise to shift of the acceptor energy levels in silicon to a higher energy. As a result, the activation energy for impact ionization significantly increases and consequently threshold voltage rises. Moreover, the second mechanism (acceptor level energy shifting in magnetic field) can be responsible for giant LMPE.

Mesoscopic structure formation in condensed matter due to vacuum fluctuations

NASA Astrophysics Data System (ADS)

Sen, Siddhartha; Gupta, Kumar S.; Coey, J. M. D.

2015-10-01

An observable influence of zero-point fluctuations of the vacuum electromagnetic field on bound electrons is well known in the hydrogen atom, where it produces the Lamb shift. Here, we adapt an approach used to explain the Lamb shift in terms of a slight expansion of the orbits due to interaction with the zero-point field and apply it to assemblies of N electrons that are modeled as independent atomically bound two-level systems. The effect is to stabilize a collective ground-state energy, which leads to a prediction of novel effects at room temperature for quasi-two-dimensional systems over a range of parameters in the model, namely, N , the two-level excitation energy ℏ ω and the ionization energy ℏ ω +ɛ . Some mesoscopic systems where these effects may be observable include water sheaths on protein or DNA, surfaces of gaseous nanobubbles, and the magnetic response of inhomogeneous, electronically dilute oxides. No such effects are envisaged for uniform three-dimensional systems.

Detecting Fermi-level shifts by Auger electron spectroscopy in Si and GaAs

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

Debehets, J.; Homm, P.; Menghini, M.

In this study, changes in surface Fermi-level of Si and GaAs, caused by doping and cleaning, are investigated by Auger electron spectroscopy. Based on the Auger voltage contrast, we compared the Auger transition peak energy but with higher accuracy by using a more accurate analyzer and an improved peak position determination method. For silicon, a peak shift as large as 0.46 eV was detected when comparing a cleaned p-type and n-type wafer, which corresponds rather well with the theoretical difference in Fermi-levels. If no cleaning was applied, the peak position did not differ significantly for both wafer types, indicating Fermi-levelmore » pinning in the band gap. For GaAs, peak shifts were detected after cleaning with HF and (NH 4) 2S-solutions in an inert atmosphere (N 2-gas). Although the (NH 4) 2S-cleaning in N 2 is very efficient in removing the oxygen from the surface, the observed Ga- and As-peak shifts are smaller than those obtained after the HF-cleaning. It is shown that the magnitude of the shift is related to the surface composition. After Si-deposition on the (NH 4) 2S-cleaned surface, the Fermi-level shifts back to a similar position as observed for an as-received wafer, indicating that this combination is not successful in unpinning the Fermi-level of GaAs.« less

Detecting Fermi-level shifts by Auger electron spectroscopy in Si and GaAs

DOE PAGES

Debehets, J.; Homm, P.; Menghini, M.; ...

2018-01-12

In this study, changes in surface Fermi-level of Si and GaAs, caused by doping and cleaning, are investigated by Auger electron spectroscopy. Based on the Auger voltage contrast, we compared the Auger transition peak energy but with higher accuracy by using a more accurate analyzer and an improved peak position determination method. For silicon, a peak shift as large as 0.46 eV was detected when comparing a cleaned p-type and n-type wafer, which corresponds rather well with the theoretical difference in Fermi-levels. If no cleaning was applied, the peak position did not differ significantly for both wafer types, indicating Fermi-levelmore » pinning in the band gap. For GaAs, peak shifts were detected after cleaning with HF and (NH 4) 2S-solutions in an inert atmosphere (N 2-gas). Although the (NH 4) 2S-cleaning in N 2 is very efficient in removing the oxygen from the surface, the observed Ga- and As-peak shifts are smaller than those obtained after the HF-cleaning. It is shown that the magnitude of the shift is related to the surface composition. After Si-deposition on the (NH 4) 2S-cleaned surface, the Fermi-level shifts back to a similar position as observed for an as-received wafer, indicating that this combination is not successful in unpinning the Fermi-level of GaAs.« less

The Impact of Meal Timing on Cardiometabolic Syndrome Indicators in Shift Workers

PubMed Central

Molzof, Hylton E.; Wirth, Michael D.; Burch, James B.; Shivappa, Nitin; Hébert, James R.; Johnson, Russell L.; Gamble, Karen L.

2017-01-01

The aims of this study were to 1) compare the inflammatory potential of night- and day-shift nurses’ diets in regard to time-of-day and work status, and 2) explore how the timing of food intake during work and off-work is associated with cardiometabolic syndrome (CMS) risk factors between these two groups. Female nurses (N = 17; 8 day-shift and 9 night-shift) reported food intake over 9 days. On a middle day off of work, metabolic parameters were measured after an overnight fast. Energy/macronutrient intake and inflammatory potential of dietary intake (as assessed via the Dietary Inflammatory IndexTM) were calculated for nurses’ workdays, work nights, off-work days, and off-work nights. Work-night total food intake (grams) accounted for a significant amount of variance in CMS risk factors for night-shift nurses only. Increased total gram consumption during night-shift nurses’ work nights was associated with increased lipid levels – independent of the macronutrient composition of the food consumed. Alternatively, for night-shift nurses, work-day intake of several food parameters accounted for a significant proportion of variance in HDL cholesterol levels, with higher intake associated with higher HDL levels. For both day- and night-shift nurses, food intake during the day was more pro-inflammatory regardless of shift-type or work status. Our novel approach of combining time-of-day-specific and work-day-specific analyses of dietary inflammatory factors and macronutrient composition with measurement of CMS risk factors suggests a link between meal timing and cardiometabolic health for shift-working nurses. PMID:28107043

Measuring molecular parity nonconservation using nuclear-magnetic-resonance spectroscopy

DOE PAGES

Eills, J.; Blanchard, J. W.; Bougas, L.; ...

2017-10-30

Here, the weak interaction does not conserve parity and therefore induces energy shifts in chiral enantiomers that should in principle be detectable in molecular spectra. Unfortunately, the magnitude of the expected shifts are small and in spectra of a mixture of enantiomers, the energy shifts are not resolvable. We propose a nuclear-magnetic-resonance (NMR) experiment in which we titrate the chirality (enantiomeric excess) of a solvent and measure the diasteriomeric splitting in the spectra of a chiral solute in order to search for an anomalous offset due to parity nonconservation (PNC). We present a proof-of-principle experiment in which we search formore » PNC in the 13C resonances of small molecules, and use the 1H resonances, which are insensitive to PNC, as an internal reference. We set a constraint on molecular PNC in 13C chemical shifts at a level of 10 –5 ppm, and provide a discussion of important considerations in the search for molecular PNC using NMR spectroscopy.« less

Measuring molecular parity nonconservation using nuclear-magnetic-resonance spectroscopy

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

Eills, J.; Blanchard, J. W.; Bougas, L.

Here, the weak interaction does not conserve parity and therefore induces energy shifts in chiral enantiomers that should in principle be detectable in molecular spectra. Unfortunately, the magnitude of the expected shifts are small and in spectra of a mixture of enantiomers, the energy shifts are not resolvable. We propose a nuclear-magnetic-resonance (NMR) experiment in which we titrate the chirality (enantiomeric excess) of a solvent and measure the diasteriomeric splitting in the spectra of a chiral solute in order to search for an anomalous offset due to parity nonconservation (PNC). We present a proof-of-principle experiment in which we search formore » PNC in the 13C resonances of small molecules, and use the 1H resonances, which are insensitive to PNC, as an internal reference. We set a constraint on molecular PNC in 13C chemical shifts at a level of 10 –5 ppm, and provide a discussion of important considerations in the search for molecular PNC using NMR spectroscopy.« less

Electronic structure evolution of fullerene on CH 3NH 3PbI 3

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

Wang, Chenggong; Wang, Congcong; Liu, Xiaoliang

2015-03-19

The thickness dependence of fullerene on CH 3NH 3PbI 3 perovskitefilm surface has been investigated by using ultraviolet photoemission spectroscopy (UPS), X-ray photoemission spectroscopy(XPS), and inverse photoemission spectroscopy (IPES). The lowest unoccupied molecular orbital and highest occupied molecular orbital (HOMO) can be observed directly with IPES and UPS. It is observed that the HOMO level in fullerene shifts to lower binding energy. The XPS results show a strong initial shift of core levels to lower binding energy in the perovskite, which indicates that electrons transfer from the perovskitefilm to fullerene molecules. Further deposition of fullerene forms C 60 solid, accompaniedmore » by the reduction of the electron transfer. As a result, the strongest electron transfer happened at 1/4 monolayer of fullerene.« less

Electronic structure evolution of fullerene on CH{sub 3}NH{sub 3}PbI{sub 3}

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

Wang, Chenggong; Wang, Congcong; Kauppi, John

2015-03-16

The thickness dependence of fullerene on CH{sub 3}NH{sub 3}PbI{sub 3} perovskite film surface has been investigated by using ultraviolet photoemission spectroscopy (UPS), X-ray photoemission spectroscopy (XPS), and inverse photoemission spectroscopy (IPES). The lowest unoccupied molecular orbital and highest occupied molecular orbital (HOMO) can be observed directly with IPES and UPS. It is observed that the HOMO level in fullerene shifts to lower binding energy. The XPS results show a strong initial shift of core levels to lower binding energy in the perovskite, which indicates that electrons transfer from the perovskite film to fullerene molecules. Further deposition of fullerene forms C{submore » 60} solid, accompanied by the reduction of the electron transfer. The strongest electron transfer happened at 1/4 monolayer of fullerene.« less

Study of crystal-field excitations and infrared active phonons in TbMnO3

NASA Astrophysics Data System (ADS)

Mansouri, S.; Jandl, S.; Balli, M.; Fournier, P.; Mukhin, A. A.; Ivanov, V. Yu; Balbashov, A.; Orlita, M.

2018-05-01

The Tb3+ (4f 8) crystal-field (CF) excitations and the infrared phonons in TbMnO3 are studied as a function of temperature and under an applied magnetic field. The phonon energy shifts reflect local displacement of the oxygen ions that contribute to the CF energy level shifts below 120 K and under magnetic field. The CF polarized transmission spectra provide interesting information about the debated nature of the excitations at 41, 65, 130 cm‑1. We also evaluate the contribution of the charge transfer mechanism to the magnetoelectric process in TbMnO3 under magnetic field.

Effect of nearest-neighbor ions on excited ionic states, emission spectra, and line profiles in hot and dense plasmas

NASA Technical Reports Server (NTRS)

Salzmann, D.; Stein, J.; Goldberg, I. B.; Pratt, R. H.

1991-01-01

The effect of the cylindrical symmetry imposed by the nearest-neighbor ions on the ionic levels and the emission spectra of a Li-like Kr ion immersed in hot and dense plasmas is investigated using the Stein et al. (1989) two-centered model extended to include computations of the line profiles, shifts, and widths, as well as the energy-level mixing and the forbidden transition probabilities. It is shown that the cylindrical symmetry mixes states with different orbital quantum numbers l, particularly for highly excited states, and, thereby, gives rise to forbidden transitions in the emission spectrum. Results are obtained for the variation of the ionic level shifts and mixing coefficients with the distance to the nearest neighbor. Also obtained are representative computed spectra that show the density effects on the spectral line profiles, shifts, and widths, and the forbidden components in the spectrum.

Food and nutrient intake among workers with different shift systems.

PubMed

Hemiö, Katri; Puttonen, Sampsa; Viitasalo, Katriina; Härmä, Mikko; Peltonen, Markku; Lindström, Jaana

2015-07-01

Over 20% of employees in Europe work in shifts. Shift work increases the risk for chronic diseases, but a healthy lifestyle may attenuate the adverse effect of shift work. The aim of this study was to explore food and nutrient intake differences between working time groups. The participants were 1478 employees (55% of men) of an airline divided into three working time groups: day work (n=608), shift work without in-flight work (n=541) and in-flight work (n=329). Measures included laboratory tests, physical measurements, a questionnaire, and food and nutrient intake estimations by a validated 16-item food intake questionnaire. Shift working men were less likely to consume vegetables (p<0.001) and fruits (p=0.049) daily than male day and in-flight workers. In women, energy intake from saturated fat was higher among shift workers compared with day workers (12.6 vs 12.2 E%, p=0.023). In older female participants, energy intake from fat and saturated fat was higher in the shift work and in-flight work groups than in the day work group (p<0.001). In this study, shift work and working environment were associated with dietary habits, and this association was not explained by other characteristics such as workers' educational level. Shift workers' increased risk for chronic diseases should be taken into account and lifestyle counselling including advice in nutrition should be incorporated in routine occupational healthcare of shift workers. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

FIBER AND INTEGRATED OPTICS: Problems involved in the profiling of quantum wells and barriers for optoelectronic applications

NASA Astrophysics Data System (ADS)

Eliseev, P. G.; Zakhar'ev, B. N.

1992-10-01

Some important problems concerning the profiling of the potential energy in quantum-well lasers are discussed. The goals being sought are to introduce a relative shift of the levels of localized states, to introduce an energy gap, and to reduce the transmission of barriers without increasing their height.

A comparative study about electronic structures at rubrene/Ag and Ag/rubrene interfaces

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

Sinha, Sumona, E-mail: sumona.net.09@gmail.com; Mukherjee, M.

The contact between the electrode and the organic semiconductor is one of the most crucial factors in determining the organic device performance. The development and production technology of different organic devices require the understanding of different types of metal/organic semiconducting thin film interfaces. Comparisons about the electronic structures at Rubrene/Ag and Ag/Rubrene interfaces have been studied using photoemission spectroscopy. The Ag on rubrene interfaces is found to show more interesting and complex natures than its counterpart. The vacuum level (VL) was shifted about 0.51 eV from push back effect for deposition of 5 Å rubrene onto Ag film whereas themore » electronic features of silver was only suppressed and no energy shift was resulted. While the deposition of 5 Å Ag onto rubrene film leads to the diffusion of the Ag atoms, as a cluster with quantum size effect, inside the film. Angle dependent XPS measurement indicates that diffused metal clusters were present at entire probed depth of the film. Moreover these clusters dope the uppermost surface of the rubrene film which consequences a shift of the electronic states of thick organic film towards higher binding energy. The VL was found to shift about 0.31 eV toward higher binding energy whereas the shift was around 0.21 eV for the electronic states of rubrene layer.« less

Low-Light-Shift Cesium Fountain without Mechanical Shutters

NASA Technical Reports Server (NTRS)

Enzer, Daphna

2008-01-01

A new technique for reducing errors in a laser-cooled cesium fountain frequency standard provides for strong suppression of the light shift without need for mechanical shutters. Because mechanical shutters are typically susceptible to failure after operating times of the order of months, the elimination of mechanical shutters could contribute significantly to the reliability of frequency standards that are required to function continuously for longer time intervals. With respect to the operation of an atomic-fountain frequency standard, the term "light shift" denotes an undesired relative shift in the two energy levels of the atoms (in this case, cesium atoms) in the atomic fountain during interrogation by microwaves. The shift in energy levels translates to a frequency shift that reduces the precision and possibly accuracy of the frequency standard. For reasons too complex to describe within the space available for this article, the light shift is caused by any laser light that reaches the atoms during the microwave- interrogation period, but is strongest for near-resonance light. In the absence of any mitigating design feature, the light shift, expressed as a fraction of the standard fs frequency, could be as large as approx. 2 x 10(exp -11), the largest error in the standard. In a typical prior design, to suppress light shift, the intensity of laser light is reduced during the interrogation period by using a single-pass acoustooptic modulator to deflect the majority of light away from the main optical path. Mechanical shutters are used to block the remaining undeflected light to ensure complete attenuation. Without shutters, this remaining undeflected light could cause a light shift of as much as .10.15, which is unacceptably large in some applications. The new technique implemented here involves additionally shifting the laser wavelength off resonance by a relatively large amount (typically of the order of nanometers) during microwave interrogation. In this design, when microwave interrogation is not underway, the atoms are illuminated by a slave laser locked to the lasing frequency of a lower power master laser.

A generalized force-modified potential energy surface (G-FMPES) for mechanochemical simulations

DOE PAGES

Subramanian, Gopinath; Mathew, Nithin; Leiding, Jeffery A.

2015-10-05

We describe the modifications that a spatially varying external load produces on a Born-Oppenheimer potential energy surface (PES) by calculating static quantities of interest. The effects of the external loads are exemplified using electronic structure calculations (at the HF/6-31G** level) of two different molecules: ethane and hexahydro-1,3,5-trinitro-s-triazine (RDX). The calculated transition states and The Hessian matrices of stationary points show that spatially varying external loads shift the stationary points and modify the curvature of the PES, thereby affecting the harmonic transition rates by altering both the energy barrier as well as the prefactor. The harmonic spectra of both molecules aremore » blue-shifted with increasing compressive “pressure.” Some stationary points on the RDX-PES disappear under application of the external load, indicating the merging of an energy minimum with a saddle point.« less

Ionization potential depression and optical spectra in a Debye plasma model

NASA Astrophysics Data System (ADS)

Lin, Chengliang; Röpke, Gerd; Reinholz, Heidi; Kraeft, Wolf-Dietrich

2017-11-01

We show how optical spectra in dense plasmas are determined by the shift of energy levels as well as the broadening owing to collisions with the plasma particles. In lowest approximation, the interaction with the plasma particles is described by the RPA dielectric function, leading to the Debye shift of the continuum edge. The bound states remain nearly un-shifted, their broadening is calculated in Born approximation. The role of ionization potential depression as well as the Inglis-Teller effect are shown. The model calculations have to be improved going beyond the lowest (RPA) approximation when applying to WDM spectra.

First pure frequency measurement of an optical transition in helium: Lamb shift on the 23S1 metastable level

NASA Astrophysics Data System (ADS)

Pavone, F. S.; Marin, F.; de Natale, P.; Inguscio, M.; Biraben, F.

1994-07-01

The 23S1-33P40He transition at λ0=389 nm is measured with respect to a previously frequency calibrated 87Rb two-photon transition at 2λ0=778 nm. The 4He absolute frequency is 770 732 839 058 (190) kHz, with an accuracy of 2.4 parts in 1010. A Lamb shift value of +4057.61 (79) MHz, with 600 kHz uncertainty arising from the theoretical position of the 33P0 energy level, is extracted for the 23S1 level. This value is more than 2 orders of magnitude more accurate than the current best theoretical predictions.

Orientation-dependent surface core-level shifts and chemical shifts on clean and H 2S-covered GaAs

NASA Astrophysics Data System (ADS)

Ranke, W.; Finster, J.; Kuhr, H. J.

1987-08-01

Photoelectron spectra of the As 3d and Ga 3d core levels were studied in situ on a cylindrically shaped GaAs single crystal for the six inequivalent orientations (001), (113), (111), (110), (11¯1) and (11¯3). On the clean surface, prepared by molecular beam epitaxy (MBE), surface core levels are shifted by 0.25 to 0.55 eV towards smaller binding energy (BE) for As 3d and -0.25 to -0.35 eV towards higher BE for Ga, depending on orientation. Additional As causes As 3d contributions shifted between -0.45 and -0.7 eV towards higher BE. The position and intensity of them is influenced by H 2S adsorption. At 150 K, H 2S adsorbs preferentially on As sites. As chemical shifts appear at -0.6 to -0.9 eV towards higher BE. Simultaneously, As accumulation occurs on all orientations with the exception of (110). High temperature adsorption (550 K, 720 K) influences mainly the Ga 3d peaks. Two peaks shifted by about -0.45 and -0.8 eV towards higher Be were found which are attributed to Ga atoms with one or two sulfur ligands, respectively. At 720 K, also As depletion is observed. The compatibility of surface core-level positions and intensities with recent structural models for the (111) and (11¯1) surfaces is discussed.

Theoretical determination of the ionization potential and the electron affinity of organic semiconductors

NASA Astrophysics Data System (ADS)

Yanagisawa, Susumu

2017-11-01

Ionization potential and electron affinity of organic semicondutors are important quantities, which are relevant to charge injection barriers. The electrostatic and dynamical contributions to the polarization energies for the injected charges in pentacene polymorphs were investigated. While the dynamical polarization induced narrowing of the energy gap, the electrostatic effect shifted up or down the frontier energy levels, which is sensitive to the molecular orientation at the surface.

Ar(n)HF van der Waals clusters revisited: II. Energetics and HF vibrational frequency shifts from diffusion Monte Carlo calculations on additive and nonadditive potential-energy surfaces for n=1-12.

PubMed

Jiang, Hao; Xu, Minzhong; Hutson, Jeremy M; Bacić, Zlatko

2005-08-01

The ground-state energies and HF vibrational frequency shifts of Ar(n)HF clusters have been calculated on the nonadditive potential-energy surfaces (PESs) for n=2-7 and on the pairwise-additive PESs for the clusters with n=1-12, using the diffusion Monte Carlo (DMC) method. For n>3, the calculations have been performed for the lowest-energy isomer and several higher-lying isomers which are the closest in energy. They provide information about the isomer dependence of the HF redshift, and enable direct comparison with the experimental data recently obtained in helium nanodroplets. The agreement between theory and experiment is excellent, in particular, for the nonadditive DMC redshifts. The relative, incremental redshifts are reproduced accurately even at the lower level of theory, i.e., the DMC and quantum five-dimensional (rigid Ar(n)) calculations on the pairwise-additive PESs. The nonadditive interactions make a significant contribution to the frequency shift, on the order of 10%-12%, and have to be included in the PESs in order for the theory to yield accurate magnitude of the HF redshift. The energy gaps between the DMC ground states of the cluster isomers are very different from the energy separation of their respective minima on the PES, due to the considerable variations in the intermolecular zero-point energy of different Ar(n)HF isomers.

Electrically Tunable Goos-Hänchen Effect with Graphene in the Terahertz Regime

DOE PAGES

Fan, Yuancheng; Shen, Nian-Hai; Zhang, Fuli; ...

2016-07-14

Goos-Hänchen (G-H) effect is of great interest in the manipulation of optical beams. However, it is still fairly challenging to attain efficient controls of the G-H shift for diverse applications. Here, we propose a mechanism to realize tunable G-H shift in the terahertz regime with electrically controllable graphene. Taking monolayer graphene covered epsilon-near-zero metamaterial as a planar model system, it is found that the G-H shift for the orthogonal s-polarized and p-polarized terahertz beams at oblique incidence are positive and negative, respectively. The G-H shift can be modified substantially by electrically controlling the Fermi energy of the monolayer graphene. Reversely,more » the Fermi energy dependent G-H effect can also be used as a strategy for measuring the doping level of graphene. In addition, the G-H shifts of the system are of strong frequency-dependence at oblique angles of incidence, therefore the proposed graphene hybrid system can potentially be used for the generation of terahertz “rainbow”, a flat analog of the dispersive prism in optics. The proposed scheme of hybrid system involving graphene for dynamic control of G-H shift will have potential applications in the manipulation of terahertz waves.« less

Spectroscopic study of trivalent praseodymium in barium yttrium fluoride

NASA Astrophysics Data System (ADS)

Bowlby, Brian Edward

1998-09-01

This work investigates the spectroscopic properties of trivalent praseodymium (Pr3+) in barium yttrium fluoride (BaY2F8). Two doping concentrations were studied: BaY2F8:Pr3+ (.3%) and BaY2F8:Pr3+ (1%). Absorption spectra were taken at 77K and 300K and these were then used to calculate the Judd-Ofelt coefficients for both samples. These coefficients were then used to calculate the theoretical lifetimes and radiative branching ratios for all manifolds. Continuous luminescence spectra and lifetime measurements were also performed, and from these, experimentally determined values for the branching ratio and lifetimes were determined. These were then compared to their theoretical counterparts. It was found that while the theory gave values that were qualitatively correct, the quantitative correlation between theory and experiment shows the complexity of the physical reality and the difficulty of synthesizing an encompassing theoretical model. Absorption spectra and continuous luminescence spectra were also used to determine the energy levels of all manifolds in both samples. A total of 59 energy levels in 11 manifolds were identified in the BaY2F8:Pr3+ (1%) sample, while 51 levels in 11 manifolds were identified in the BaY2F8:Pr3+ (.3%) sample. Finally, the effects of temperature on the line width and line position for several radiative transitions was studied. It was found that while most transitions exhibited the expected broadening and shifting towards longer wavelengths at higher temperatures (a 'red shift'), the transition from the 3P0 level to the 3H4 ground state showed a shift towards shorter wavelengths at higher temperature (a 'blue shift'). Again this highlights the complexity of the ion- host interaction.

Impulsive Raman spectroscopy via precision measurement of frequency shift with low energy excitation.

PubMed

Raanan, Dekel; Ren, Liqing; Oron, Dan; Silberberg, Yaron

2018-02-01

Stimulated Raman scattering (SRS) has recently become useful for chemically selective bioimaging. It is usually measured via modulation transfer from the pump beam to the Stokes beam. Impulsive stimulated Raman spectroscopy, on the other hand, relies on the spectral shift of ultrashort pulses as they propagate in a Raman active sample. This method was considered impractical with low energy pulses since the observed shifts are very small compared to the excitation pulse bandwidth, spanning many terahertz. Here we present a new apparatus, using tools borrowed from the field of precision measurement, for the detection of low-frequency Raman lines via stimulated-Raman-scattering-induced spectral shifts. This method does not require any spectral filtration and is therefore an excellent candidate to resolve low-lying Raman lines (<200  cm -1 ), which are commonly masked by the strong Rayleigh scattering peak. Having the advantage of the high repetition rate of the ultrafast oscillator, we reduce the noise level by implementing a lock-in detection scheme with a wavelength shift sensitivity well below 100 fm. This is demonstrated by the measurement of low-frequency Raman lines of various liquid samples.

Tidal and near-inertial peak variations around the diurnal critical latitude

NASA Astrophysics Data System (ADS)

van Haren, Hans

2005-12-01

Spectra from historic long-term open-ocean moored current meter data between latitudes 0° < |$\\varphi$| < 45° reveal a significant drop in semidiurnal tidal band (D2) energy by ~50% at |$\\varphi$| ~ 25-27°, whilst the peak near the local inertial frequency f is increased by a factor of ~10 up to the level of D2-energy at |$\\varphi$| ~ 28-30°, where f coincides with diurnal frequencies. The increase in f-energy is accompanied by a red-shift of the peak frequency to 0.97 +/- 0.01f, or a poleward spreading of enhanced energy. This contrasts with more common blue-shift. The enhancement may be the result of sub-harmonic instability, as supported by sparse significant bicoherence at half-D2, although i) systematic enhancement of diurnal tidal frequencies, notably M1, was not observed, ii) the latitudes of low D2-energy and high f-energy do not coincide. This may be due to a mix of coupled and independent waves, whilst the poleward trapping of sub-f energy suggests non-traditional effects.

Fermi energy control of vacancy coalescence and dislocation density in melt-grown GaAs

NASA Technical Reports Server (NTRS)

Lagowski, J.; Gatos, H. C.; Lin, D. G.; Aoyama, T.

1984-01-01

A striking effect of the Fermi energy on the dislocation density in melt-grown GaAs has been discovered. Thus, a shift of the Fermi energy from 0.1 eV above to 0.2 eV below its intrinsic value (at high temperature, i.e., near 1100 K) increases the dislocation density by as much as five orders of magnitude. The Fermi energy shift was brought about by n-type and p-type doping at a level of about 10 to the 17th per cu cm (under conditions of optimum partial pressure of As, i.e., under optimum melt stoichiometry). This effect must be associated with the fact that the Fermi energy controls the charge state of vacancies (i.e., the occupancy of the associated electronic states) which in turn must control their tendency to coalesce and thus the dislocation density. It appears most likely that gallium vacancies are the critical species.

Plasmon excitations in doped square-lattice atomic clusters

NASA Astrophysics Data System (ADS)

Wang, Yaxin; Yu, Ya-Bin

2017-12-01

Employing the tight-binding model, we theoretically study the properties of the plasmon excitations in doped square-lattice atomic clusters. The results show that the dopant atoms would blur the absorption spectra, and give rise to extra plasmon resonant peaks as reported in the literature; however, our calculated external-field induced oscillating charge density shows that no obvious evidences indicate the so-called local mode of plasmon appearing in two-dimensional-doped atomic clusters, but the dopants may change the symmetry of the charge distribution. Furthermore, we show that the disorder of the energy level due to dopant makes the absorption spectrum has a red- or blue-shift, which depends on the position of impurities; disorder of hopping due to dopant makes a blue- or red-shift, a larger (smaller) hopping gives a blue-shift (red-shift); and a larger (smaller) host-dopant and dopant-dopant intersite coulomb repulsion induces a blue-shift (red-shift).

Exploring New Models for Utility Distributed Energy Resource Planning and Integration: SMUD and Con Edison

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

2018-01-23

As a result of the rapid growth of renewable energy in the United States, the U.S. electric grid is undergoing a monumental shift away from its historical status quo. These changes are occurring at both the centralized and local levels and have been driven by a number of different factors, including large declines in renewable energy costs, federal and state incentives and mandates, and advances in the underlying technology. Higher levels of variable-generation renewable energy, however, may require new and increasingly complex methods for utilities to operate and maintain the grid while also attempting to limit the costly build-out ofmore » supporting grid infrastructure.« less

Grey and white matter differences in brain energy metabolism in first episode schizophrenia: 31P-MRS chemical shift imaging at 4 Tesla.

PubMed

Jensen, J Eric; Miller, Jodi; Williamson, Peter C; Neufeld, Richard W J; Menon, Ravi S; Malla, Ashok; Manchanda, Rahul; Schaefer, Betsy; Densmore, Maria; Drost, Dick J

2006-03-31

Altered high energy and membrane metabolism, measured with phosphorus magnetic resonance spectroscopy (31P-MRS), has been inconsistently reported in schizophrenic patients in several anatomical brain regions implicated in the pathophysiology of this illness, with little attention to the effects of brain tissue type on the results. Tissue regression analysis correlates brain tissue type to measured metabolite levels, allowing for the extraction of "pure" estimated grey and white matter compartment metabolite levels. We use this tissue analysis technique on a clinical dataset of first episode schizophrenic patients and matched controls to investigate the effect of brain tissue specificity on altered energy and membrane metabolism. In vivo brain spectra from two regions, (a) the fronto-temporal-striatal region and (b) the frontal-lobes, were analyzed from 12 first episode schizophrenic patients and 11 matched controls from a (31)P chemical shift imaging (CSI) study at 4 Tesla (T) field strength. Tissue regression analyses using voxels from each region were performed relating metabolite levels to tissue content, examining phosphorus metabolite levels in grey and white matter compartments. Compared with controls, the first episode schizophrenic patient group showed significantly increased adenosine triphosphate levels (B-ATP) in white matter and decreased B-ATP levels in grey matter in the fronto-temporal-striatal region. No significant metabolite level differences were found in grey or white matter compartments in the frontal cortex. Tissue regression analysis reveals grey and white matter specific aberrations in high-energy phosphates in first episode schizophrenia. Although past studies report inconsistent regional differences in high-energy phosphate levels in schizophrenia, the present analysis suggests more widespread differences that seem to be strongly related to tissue type. Our data suggest that differences in grey and white matter tissue content between past studies may account for some of the variance in the literature.

Production of tritium, neutrons, and heat based on the transmission resonance model (TRM) for cold fusion

NASA Astrophysics Data System (ADS)

Bush, Robert T.

1991-05-01

The TRM has recently been successful in fitting calorimetric data having interesting nonlinear structure. The model appears to provide a natural description for electrolytic cold fusion in terms of ``fractals''. Extended to the time dimension, the model can apparently account for the phenomenon of heat ``bursts''. The TRM combines a transmission condition involving quantized energies and an engergy shift of a Maxwell-Boltzmann energy distribution of deuterons at the cathodic surface that appears related to the concentration overpotential (hydrogen overvoltage). The model suggest three possible regimes vis-a-vis tritium production in terms of this energy shift, and indicates why measurable tritium production in the electrolytic case will tend to be the exception rather than the rule in absence of a recipe: Below a shift of approximately 2.8 meV there is production of both tritium and measureable excess heat, with the possibility of accounting for the Bockris curve indicating about a 1% correlation between excess heat and tritium. However, over the large range from about 2.8 meV to 340 meV energy shift there is a regime of observable excess heat production but little, and probably no measurable, tritium production. The third regime is more hypothetical: It begins at an energy shift of about 1 keV and extends to the boundaries of ``hot'' fusion at about 10 keV. A new type of nucelar reaction, trint (for transmission resonance-induced neutron transfer), is suggested by the model leading to triton and neutron production. A charge distribution ``polarization conjecture'' is the basis for theoretical derivation for the low-energy limit for an energy-dependent branching ratio for D-on-D. When the values of the parameters are inserted, this expression yields an estimate for the ratio of neutron-to-triton production of about 1.64×10-9. The possibility of some three-body reactions is also suggested. A comparison of the TRM's transmission energy levels for palladium deuteride and titanium deuteride is interesting when compared to recent data on neutron emission by Zelenskii. Theoretical work relating the TRM to stoichiometric considerations appear to enhance the significance of this hypothetical model.

The 1,2-hydrogen shift reaction for monohalogenophosphanes PH2X and HPX (X = F, Cl)

NASA Astrophysics Data System (ADS)

Viana, Rommel B.; Varela, Jaldyr J. G., Jr.; Tello, Ana C. M.; Savedra, Ranylson M. L.; da Silva, Albérico B. F.

2016-10-01

The aim of the present study was to perform a quantum chemical investigation in the 1,2-hydrogen shift reaction for the PH2X and HPX molecules (X = F,Cl). Several phosphorus-halogen-bearing molecules were studied, including PH2F, PH2Cl, HPF, HPCl, HPFH, HPClH, PFH and PClH. The energies of stationary and saddle points on the ground electronic potential energy surface were investigated with post-Hartree-Fock methods [CCSD(T), MP2, QCISD] and different DFT functionals. The PH2F 1,2-hydrogen shift energy barrier was 75 kcal mol-1 at the CCSD(T) level and only a small increase in this value was observed for the HPF isomerisation. In contrast, the HPCl 1,2-hydrogen shift barrier is higher than the PH2Cl one, which presented a barrier height of 69 kcal mol-1 among CCSD(T) and composite methods. The rate constants of these unimolecular rearrangements varied from 10-44 to 10-38 s-1, and these isomerisation channels exhibited large half-lives. In addition, the heat of formation of each monohalogenophosphane was also calculated. The Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analysis were also employed to characterise the differences between the phosphorous-halogen bonds.

Vacuum space charge effects in sub-picosecond soft X-ray photoemission on a molecular adsorbate layer

DOE PAGES

Dell'Angela, M.; Anniyev, T.; Beye, M.; ...

2015-03-01

Vacuum space charge-induced kinetic energy shifts of O 1s and Ru 3d core levels in femtosecond soft X-ray photoemission spectra (PES) have been studied at a free electron laser (FEL) for an oxygen layer on Ru(0001). We fully reproduced the measurements by simulating the in-vacuum expansion of the photoelectrons and demonstrate the space charge contribution of the high-order harmonics in the FEL beam. Employing the same analysis for 400 nm pump-X-ray probe PES, we can disentangle the delay dependent Ru 3d energy shifts into effects induced by space charge and by lattice heating from the femtosecond pump pulse.

Model of resonant high harmonic generation in multi-electron systems

NASA Astrophysics Data System (ADS)

Redkin, P. V.; Ganeev, R. A.

2017-09-01

We extend the 4-step analytical model of resonant enhancement of high harmonic generation to the systems possessing resonant transitions of inner-shell electrons. Resonant enhancement is explained by lasing without inversion in a three-level system of ground, excited and shifted resonant states, which are coupled to the fundamental field and its high harmonics. The role of inelastic scattering is studied by simulation of an excited state’s population dynamics. It is shown that maximal gain is achieved when the energy shift between the excited state and resonant state is close to the energy of the fundamental photon. To prove the concept we demonstrate the enhancement of harmonics in the In plasma using different pumps.

Vacuum space charge effects in sub-picosecond soft X-ray photoemission on a molecular adsorbate layer.

PubMed

Dell'Angela, M; Anniyev, T; Beye, M; Coffee, R; Föhlisch, A; Gladh, J; Kaya, S; Katayama, T; Krupin, O; Nilsson, A; Nordlund, D; Schlotter, W F; Sellberg, J A; Sorgenfrei, F; Turner, J J; Öström, H; Ogasawara, H; Wolf, M; Wurth, W

2015-03-01

Vacuum space charge induced kinetic energy shifts of O 1s and Ru 3d core levels in femtosecond soft X-ray photoemission spectra (PES) have been studied at a free electron laser (FEL) for an oxygen layer on Ru(0001). We fully reproduced the measurements by simulating the in-vacuum expansion of the photoelectrons and demonstrate the space charge contribution of the high-order harmonics in the FEL beam. Employing the same analysis for 400 nm pump-X-ray probe PES, we can disentangle the delay dependent Ru 3d energy shifts into effects induced by space charge and by lattice heating from the femtosecond pump pulse.

Effects of Pressure on Optically Active Deep Levels in Phosphorus Doped ZnSe

NASA Astrophysics Data System (ADS)

Weinstein, B. A.; Iota, V.

1998-03-01

We report high pressure photoluminescence (PL) and PL-excitation (PLE) studies at 8K of the 'midgap' emission in P-doped ZnSe using a diamond-cell with He medium. The dominant emission at low pressure is due to donor-acceptor-pair (DAP) transitions between shallow donors and deep trigonally relaxed P_Se acceptors.(J. Davies, et al., J. Luminescence 18/19, 322 (1979)) Its PL and PLE peaks shift by 8.2meV/kbar and 5.9meV/kbar, respectively -- Stokes shift decreasing with pressure. At 35kbar a new PL band, shifting to lower energy (-5.4meV/kbar), emerges from above the absorption edge, and concurrently the original DAP PL quenches. This shows that a resonant level, a deep donor or possibly a P_Se antibonding state,(R. Watts, et al., Phys. Rev. B3), 404 (1971) crosses the conduction edge into the gap. A third PL band is seen only with internse UV excitation. It occurs initially as a high energy shoulder of the original DAP peak, but shifts more rapidly upward (9.4meV/kbar) until it crosses the edge and quenches at 40kbar. We discuss candidates for this band, including donor-P_Se complexes, and we compare our results to similar work on the Zn vacancy in ZnSe. (figures)

Electronic shift register memory based on molecular electron-transfer reactions

NASA Technical Reports Server (NTRS)

Hopfield, J. J.; Onuchic, Jose Nelson; Beratan, David N.

1989-01-01

The design of a shift register memory at the molecular level is described in detail. The memory elements are based on a chain of electron-transfer molecules incorporated on a very large scale integrated (VLSI) substrate, and the information is shifted by photoinduced electron-transfer reactions. The design requirements for such a system are discussed, and several realistic strategies for synthesizing these systems are presented. The immediate advantage of such a hybrid molecular/VLSI device would arise from the possible information storage density. The prospect of considerable savings of energy per bit processed also exists. This molecular shift register memory element design solves the conceptual problems associated with integrating molecular size components with larger (micron) size features on a chip.

An Experimental and Quantum Chemical Study of the Electronic Spectrum of the HBCl Free Radical

NASA Astrophysics Data System (ADS)

Gharaibeh, Mohammed A.; Nagarajan, Ramya; Clouthier, Dennis J.; Tarroni, Ricardo

2012-06-01

The chloroborane (HBCl) free radical has a complex electronic spectrum in the visible that involves a transition from a bent ground state to a linear excited state, both of which are the Renner-Teller components of what would be a ^2π state at linearity. We have used the synchronous-scan LIF and single vibronic level emission techniques to untangle the many overlapping vibronic bands and assign upper state K quantum numbers for jet-cooled HBCl and DBCl. The radicals were produced in a pulsed electric discharge jet using a precursor mixture of boron trichloride (BCl_3) and hydrogen or deuterium in high-pressure argon. As an important aid to understanding the data, the ground and excited state high level ab initio potential energy surfaces (PES) have been calculated and the vibrational levels obtained variationally. The calculated ground state levels are in excellent agreement with the emission data validating the quality of the PES. Aside from an approximately 100 cm-1 shift in the upper state electronic term value, the calculated excited state vibrational energy levels and isotope shifts match the LIF data very well, allowing the observed bands to be assigned with confidence.

Electromagnetically-induced-transparency-based cross-phase-modulation at attojoule levels

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

Lo, Hsiang-Yu; Chen, Yen-Chun; Su, Po-Ching

2011-04-15

We report the experimental demonstration of electromagnetically-induced-transparency-based cross-phase-modulation at attojoule or, equivalently, few-hundred-photon levels. A phase shift of 0.005 rad of a probe pulse modulated by a signal pulse with an energy of {approx}100 aJ, equivalent to {approx}400 photons, was observed in a four-level system of cold {sup 87}Rb atoms.

Correlation of proton irradiation induced threshold voltage shifts to deep level traps in AlGaN/GaN heterostructures

NASA Astrophysics Data System (ADS)

Zhang, Z.; Cardwell, D.; Sasikumar, A.; Kyle, E. C. H.; Chen, J.; Zhang, E. X.; Fleetwood, D. M.; Schrimpf, R. D.; Speck, J. S.; Arehart, A. R.; Ringel, S. A.

2016-04-01

The impact of proton irradiation on the threshold voltage (VT) of AlGaN/GaN heterostructures is systematically investigated to enhance the understanding of a primary component of the degradation of irradiated high electron mobility transistors. The value of VT was found to increase monotonically as a function of 1.8 MeV proton fluence in a sub-linear manner reaching 0.63 V at a fluence of 1 × 1014 cm-2. Silvaco Atlas simulations of VT shifts caused by GaN buffer traps using experimentally measured introduction rates, and energy levels closely match the experimental results. Different buffer designs lead to different VT dependences on proton irradiation, confirming that deep, acceptor-like defects in the GaN buffer are primarily responsible for the observed VT shifts. The proton irradiation induced VT shifts are found to depend on the barrier thickness in a linear fashion; thus, scaling the barrier thickness could be an effective way to reduce such degradation.

Investigations on the effects of the Stark splitting on the fluorescence behaviors in Yb3+-doped silicate, tellurite, germanate, and phosphate glasses

NASA Astrophysics Data System (ADS)

Zhang, Liaolin; Xia, Yu; Shen, Xiao; Yang, Runlan; Wei, Wei

2018-01-01

In this work, we systematically studied the spectroscopic characteristics of Yb3+ doped germanate, phosphate, silicate, and tellurite glasses. The emission peak beyond 976 nm showed irregular shift from 1001 nm to 1023 nm when Yb3+ in different glass matrices. It was associated with the Stark splitting of 2F7/2 and the emission intensities ratio between the transition from the lowest Stark splitting energy level of 2F5/2 to the Stark splitting energy levels of 2F7/2, e to b and that of e to d. Larger Stark splitting of 2F7/2 results in the red-shift of the near infrared emission band at room temperature and larger ratio results in the blue-shift of emission band. The fluorescence lifetimes of Yb3+ doped germanate, phosphate, silicate, and tellurite glasses were measured to be 0.94, 0.82, 1.51, and 0.66 ms, respectively. The fluorescence lifetime was associated with the reabsorption of Yb3+, which larger absorption cross section at the emission band results in larger reabsorption, then leads to the shorter near infrared fluorescence lifetime.

Lattice-Induced Frequency Shifts in Sr Optical Lattice Clocks at the 10{sup -17} Level

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

Westergaard, P. G.; Lodewyck, J.; Lecallier, A.

2011-05-27

We present a comprehensive study of the frequency shifts associated with the lattice potential in a Sr lattice clock by comparing two such clocks with a frequency stability reaching 5x10{sup -17} after a 1 h integration time. We put the first experimental upper bound on the multipolar M1 and E2 interactions, significantly smaller than the recently predicted theoretical upper limit, and give a 30-fold improved upper limit on the effect of hyperpolarizability. Finally, we report on the first observation of the vector and tensor shifts in a Sr lattice clock. Combining these measurements, we show that all known lattice relatedmore » perturbations will not affect the clock accuracy down to the 10{sup -17} level, even for lattices as deep as 150 recoil energies.« less

Spectroscopic analysis of electron trapping levels in pentacene field-effect transistors

NASA Astrophysics Data System (ADS)

Park, Chang Bum

2014-08-01

Electron trapping phenomena have been investigated with respect to the energy levels of localized trap states and bias-induced device instability effects in pentacene field-effect transistors. The mechanism of the photoinduced threshold voltage shift (ΔVT) is presented by providing a ΔVT model governed by the electron trapping. The trap-and-release behaviour functionalized by photo-irradiation also shows that the trap state for electrons is associated with the energy levels in different positions in the forbidden gap of pentacene. Spectroscopic analysis identifies two kinds of electron trap states distributed above and below the energy of 2.5 eV in the band gap of the pentacene crystal. The study of photocurrent spectra shows the specific trap levels of electrons in energy space that play a substantial role in causing device instability. The shallow and deep trapping states are distributed at two centroidal energy levels of ˜1.8 and ˜2.67 eV in the pentacene band gap. Moreover, we present a systematic energy profile of electron trap states in the pentacene crystal for the first time.

A first-principles study of carbon-related energy levels in GaN. I. Complexes formed by substitutional/interstitial carbons and gallium/nitrogen vacancies

NASA Astrophysics Data System (ADS)

Matsubara, Masahiko; Bellotti, Enrico

2017-05-01

Various forms of carbon based complexes in GaN are studied with first-principles calculations employing Heyd-Scuseria-Ernzerhof hybrid functionals within the framework of the density functional theory. We consider carbon complexes made of the combinations of single impurities, i.e., CN-CGa, CI-CN , and CI-CGa , where CN, CGa , and CI denote C substituting nitrogen, C substituting gallium, and interstitial C, respectively, and of neighboring gallium/nitrogen vacancies ( VGa / VN ), i.e., CN-VGa and CGa-VN . Formation energies are computed for all these configurations with different charge states after full geometry optimizations. From our calculated formation energies, thermodynamic transition levels are evaluated, which are related to the thermal activation energies observed in experimental techniques such as deep level transient spectroscopy. Furthermore, the lattice relaxation energies (Franck-Condon shift) are computed to obtain optical activation energies, which are observed in experimental techniques such as deep level optical spectroscopy. We compare our calculated values of activation energies with the energies of experimentally observed C-related trap levels and identify the physical origins of these traps, which were unknown before.

A shift in energy metabolism anticipates the onset of sarcopenia in rhesus monkeys

PubMed Central

Pugh, Thomas D.; Conklin, Matthew W.; Evans, Trent D.; Polewski, Michael A.; Barbian, Hannah J.; Pass, Rachelle; Anderson, Bradley D.; Colman, Ricki J.; Eliceiri, Kevin W.; Keely, Patricia J.; Weindruch, Richard; Beasley, T. Mark; Anderson, Rozalyn M.

2013-01-01

Summary Age-associated skeletal muscle mass loss curtails quality of life and may contribute to defects in metabolic homeostasis in older persons. The onset of sarcopenia occurs in middle age in rhesus macaques although the trigger has yet to be identified. Here we show that a shift in metabolism occurs in advance of the onset of sarcopenia in rhesus vastus lateralis. Multiphoton laser scanning microscopy detects a shift in the kinetics of photon emission from autofluorescent metabolic cofactors NADH and FAD. Lifetime of both fluorophores is shortened at mid-age and this is observed in both free and bound constituent pools. Levels of FAD and free NADH are increased and the NAD/NADH redox ratio is lower. Concomitant with this, expression of fiber type myosin isoforms is altered resulting in a shift in fiber type distribution, activity of cytochrome c oxidase involved in mitochondrial oxidative phosphorylation is significantly lower, and the sub-cellular organization of mitochondria in oxidative fibers is compromised. A regulatory switch involving the transcriptional coactivator PGC-1α directs metabolic fuel utilization and governs the expression of structural proteins. Age did not significantly impact total levels of PGC-1α; however, its sub-cellular localization was disrupted, suggesting that PGC-1α activities may be compromised. Consistent with this, intracellular lipid storage is altered and there is shift to larger lipid droplet size that likely reflect a decline in lipid turnover or a loss in efficiency of lipid metabolism. We suggest that changes in energy metabolism contribute directly to skeletal muscle aging in rhesus monkeys. PMID:23607901

Comment on linewidths and shifts in the Stokes-Raman Q branch of D2 in He

NASA Technical Reports Server (NTRS)

Green, Sheldon; Blackmore, Robert; Monchick, Louis

1989-01-01

Collision-induced widths and shifts for Raman Q-branch transitions of D2 in He were calculated from S matrices obtained with converged close coupling scattering calculations on an accurate theoretical interaction potential. Results agree well with experimental values. Discrepancies between experimental line shifts and theoretical values from an earlier study (Blackmore et al., 1988) are traced to a computational error in that work. The effects of vibrational inelasticity and of centrifugal distortion on energy levels and on potential matrix elements, all of which were ignored in the earlier study, are explicitly considered here and found to be small.

The social impacts of the energy shortage, behavioral and attitude shifts

DOT National Transportation Integrated Search

1975-09-01

An analysis of the social impacts of the energy shortage; specifically, an : analysis of shifts in social behavior, or trip-making characteristics, and : shifts in social attitudes towards the energy shortage and conservation policies, : Data were ob...

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

Koryazhkina, M. N., E-mail: mahavenok@mail.ru; Tikhov, S. V.; Gorshkov, O. N.

It is shown that the formation of Au nanoparticles at the insulator–silicon interface in structures with a high density of surface states results in a shift of the Fermi-level pinning energy at this interface towards the valence-band ceiling in silicon and in increasing the surface-state density at energies close to the Fermi level. In this case, a band with a peak at 0.85 eV arises on the photosensivity curves of the capacitor photovoltage, which is explained by the photoemission of electrons from the formed Au-nanoparticle electron states near the valence-band ceiling in silicon.

Magnetic field effect on the energy levels of an exciton in a GaAs quantum dot: Application for excitonic lasers.

PubMed

Jahan, K Luhluh; Boda, A; Shankar, I V; Raju, Ch Narasimha; Chatterjee, Ashok

2018-03-22

The problem of an exciton trapped in a Gaussian quantum dot (QD) of GaAs is studied in both two and three dimensions in the presence of an external magnetic field using the Ritz variational method, the 1/N expansion method and the shifted 1/N expansion method. The ground state energy and the binding energy of the exciton are obtained as a function of the quantum dot size, confinement strength and the magnetic field and compared with those available in the literature. While the variational method gives the upper bound to the ground state energy, the 1/N expansion method gives the lower bound. The results obtained from the shifted 1/N expansion method are shown to match very well with those obtained from the exact diagonalization technique. The variation of the exciton size and the oscillator strength of the exciton are also studied as a function of the size of the quantum dot. The excited states of the exciton are computed using the shifted 1/N expansion method and it is suggested that a given number of stable excitonic bound states can be realized in a quantum dot by tuning the quantum dot parameters. This can open up the possibility of having quantum dot lasers using excitonic states.

Postprandial metabolic profiles following meals and snacks eaten during simulated night and day shift work.

PubMed

Al-Naimi, S; Hampton, S M; Richard, P; Tzung, C; Morgan, L M

2004-01-01

Shift workers are known to have an increased risk of developing cardiovascular disease (CVD) compared with day workers. An important factor contributing to this increased risk could be the increased incidence of postprandial metabolic risk factors for CVD among shift workers, as a consequence of the maladaptation of endogenous circadian rhythms to abrupt changes in shift times. We have previously shown that both simulated and real shift workers showed relatively impaired glucose and lipid tolerance if a single test meal was consumed between 00:00-02:00 h (night shift) compared with 12:00-14:00 h (day shift). The objective of the present study was to extend these observations to compare the cumulative metabolic effect of consecutive snacks/meals, as might normally be consumed throughout a period of night or day shift work. In a randomized crossover study, eight healthy nonobese men (20-33 yrs, BMI 20-25kg/m2) consumed a combination of two meals and a snack on two occasions following a standardized prestudy meal, simulating night and day shift working (total energy 2500 kcal: 40% fat, 50% carbohydrate, 10% protein). Meals were consumed at 01:00/ 13:00 h and 07:00/19:00h, and the snack at 04:00/16:00 h. Blood was taken after an overnight fast, and for 8 h following the first meal on each occasion, for the measurement of glucose, insulin, triacylglycerol (TAG), and nonesterified fatty acids (NEFA). RM-ANOVA (factors time and shift) showed a significant effect of shift for plasma TAG, with higher levels on simulated night compared to day shift (p < 0.05). There was a trend toward an effect of shift for plasma glucose, with higher plasma glucose at night (p = 0.08), and there was a time-shift interaction for plasma insulin levels (p < 0.01). NEFA levels were unaffected by shift. Inspection of the area under the plasma response curve (AUC) following each meal and snack revealed that the differences in lipid tolerance occurred throughout the study, with greatest differences occurring following the mid-shift snack. In contrast, glucose tolerance was relatively impaired following the first night-time meal, with no differences observed following the second meal. Plasma insulin levels were significantly lower following the first meal (p < 0.05), but significantly higher following the second meal (p < 0.01) on the simulated night shift. These findings confirm our previous observations of raised postprandial TAG and glucose at night, and show that sequential meal ingestion has a more pronounced effect on subsequent lipid than carbohydrate tolerance.

Sub-Doppler rotationally resolved spectroscopy of lower vibronic bands of benzene with Zeeman effects

NASA Astrophysics Data System (ADS)

Doi, Atsushi; Kasahara, Shunji; Katô, Hajime; Baba, Masaaki

2004-04-01

Sub-Doppler high-resolution excitation spectra and the Zeeman effects of the 601, 101601, and 102601 bands of the S1 1B2u←S0 1A1g transition of benzene were measured by crossing laser beam perpendicular to a collimated molecular beam. 1593 rotational lines of the 101601 band and 928 lines of the 102601 band were assigned, and the molecular constants of the excited states were determined. Energy shifts were observed for the S1 1B2u(v1=1,v6=1,J,Kl=-11) levels, and those were identified as originating from a perpendicular Coriolis interaction. Many energy shifts were observed for the S1 1B2u(v1=2,v6=1,J,Kl) levels. The Zeeman splitting of a given J level was observed to increase with K and reach the maximum at K=J, which demonstrates that the magnetic moment lies perpendicular to the molecular plane. The Zeeman splittings of the K=J levels were observed to increase linearly with J. From the analysis, the magnetic moment is shown to be originating mostly from mixing of the S1 1B2u and S2 1B1u states by the J-L coupling (electronic Coriolis interaction). The number of perturbations was observed to increase as the excess energy increases, and all the perturbing levels were found to be a singlet state from the Zeeman spectra.

A New Kind of Shift Operators for Infinite Circular and Spherical Wells

DOE PAGES

Sun, Guo-Hua; Launey, K. D.; Dytrych, T.; ...

2014-01-01

A new kind of smore » hift operators for infinite circular and spherical wells is identified. These shift operators depend on all spatial variables of quantum systems and connect some eigenstates of confined systems of different radii R sharing energy levels with a common eigenvalue. In circular well, the momentum operators P ± = P x ± i P y play the role of shift operators. The P x and P y operators, the third projection of the orbital angular momentum operator L z , and the Hamiltonian H form a complete set of commuting operators with the SO(2) symmetry. In spherical well, the shift operators establish a novel relation between ψ l m ( r ) and ψ ( l ± 1 ) ( m ± 1 ) ( r ) .« less

Structure and electronic properties of ion pairs accompanying cyclic morpholinium cation and alkylphosphite anion based ionic liquids

NASA Astrophysics Data System (ADS)

Verma, Prakash L.; Singh, Priti; Gejji, Shridhar P.

2017-07-01

Molecular insights for the formation of ion pairs accompanying the cyclic ammonium cation based room temperature ionic liquids (RTILs) composed of alkyl substituted N-methylmorpholinium (RMMor) and alkylphosphite [(Rsbnd O)2PHdbnd O] (Rdbnd ethyl, butyl, hexyl, octyl) anion have been derived from the M06-2x level of theory. Electronic structures, binding energies, and spectral characteristics of the ion pairs underlying these RTILs have been characterized. The ion pair formation is largely governed by Csbnd H⋯O and other intermolecular interactions. Calculated binding energies increase with the increasing alkyl chain on either cation or alkylphosphite anion. The cation-anion binding reveals signature in the frequency down-(red) shift of the characteristic anionic Pdbnd O stretching whereas the Psbnd H stretching exhibits a shift in the opposite direction in vibrational spectra which has further been rationalized through molecular electron density topography. Correlations of measured electrochemical stability with the separation of frontier orbital energies and binding energies in the ion pairs have further been established.

Low-temperature anneal of the divacancy in p-type silicon: A transformation from V2 to VxOy complexes?

NASA Astrophysics Data System (ADS)

Trauwaert, M.-A.; Vanhellemont, J.; Maes, H. E.; Van Bavel, A.-M.; Langouche, G.; Clauws, P.

1995-05-01

Deep level transient spectroscopy of electron irradiated p-type silicon reveals a defect level at Ev+0.19 eV, which during anneal treatments at 200 °C gradually transforms into a band with Ev+0.24 eV. Both energy levels however, are reported in literature to be the donor level of the divacancy. In the present study it is proposed that during the low-temperature anneal the divacancy interacts with oxygen, forming a V2O complex. During heat treatments at temperatures in the range between 250 and 450 °C a further shift of the deep level to higher energy positions is observed which might be related with other vacancy-oxygen complexes.

Environmental influences on food choice, physical activity and energy balance.

PubMed

Popkin, Barry M; Duffey, Kiyah; Gordon-Larsen, Penny

2005-12-15

In this paper, the environment is defined as the macro- and community-level factors, including physical, legal and policy factors, that influence household and individual decisions. Thus, environment is conceived as the external context in which household and individual decisions are made. This paper reviews the literature on the ways the environment affects diet, physical activity, and obesity. Other key environmental factors discussed include economic, legal, and policy factors. Behind the major changes in diet and physical activity in the US and globally lie large shifts in food production, processing, and distribution systems as well as food shopping and eating options, resulting in the increase in availability of energy-dense foods. Similarly, the ways we move at home, work, leisure, and travel have shifted markedly, resulting in substantial reductions in energy expenditure. Many small area studies have linked environmental shifts with diet and activity changes. This paper begins with a review of environmental influences on diet and physical activity, and includes the discussion of two case studies on environmental influences on physical activity in a nationally representative sample of US adolescents. The case studies illustrate the important role of physical activity resources and the inequitable distribution of such activity-related facilities and resources, with high minority, low educated populations at strong disadvantage. Further, the research shows a significant association of such facilities with individual-level health behavior. The inequity in environmental supports for physical activity may underlie health disparities in the US population.

Direct observation of methyl rotor and vib-rotor states of S0 toluene: a revised torsional barrier due to torsion-vibration coupling.

PubMed

Gascooke, Jason R; Virgo, Edwina A; Lawrance, Warren D

2015-01-14

We report a two dimensional, laser induced fluorescence study of the lowest 345 cm(-1) region of S0 toluene. Methyl rotor levels of 00 up to m = 6 and of 201 up to m = 4 are observed. The rotor levels of 00 and 201 have quite different energy spacings that are well fit by a model that includes strong torsion-vibration coupling between them. The model requires that the rotor barrier height be revised from -4.84 cm(-1) (methyl hydrogens in a staggered conformation) to +1.57 cm(-1) (eclipsed conformation). However, the 3a2″ state lies below the 3a1″ state as expected for a staggered conformation due to energy shifts associated with the torsion-vibration coupling. It is shown that the rotor wave-functions exhibit little localization at the torsional energy minima. The variation in the m = 0 wavefunction probability distribution with torsional angle is shown to be very similar for the previously accepted negative V6 value and the torsion-vibration coupling model as this coupling shifts the phase of the wavefunction by 30° compared with its phase for V6 alone. The presence of a strong Δυ = ± 1 torsion-vibration coupling involving the lowest frequency vibrational mode provides a potential pathway for rapid intramolecular vibrational energy redistribution at higher energies.

Electromagnetically induced transparency in a multilayered spherical quantum dot with hydrogenic impurity

NASA Astrophysics Data System (ADS)

Pavlović, Vladan; Šušnjar, Marko; Petrović, Katarina; Stevanović, Ljiljana

2018-04-01

In this paper the effects of size, hydrostatic pressure and temperature on electromagnetically induced transparency, as well as on absorption and the dispersion properties of multilayered spherical quantum dot with hydrogenic impurity are theoretically investigated. Energy eigenvalues and wavefunctions of quantum systems in three-level and four-level configurations are calculated using the shooting method, while optical properties are obtained using the density matrix formalism and master equations. It is shown that peaks of the optical properties experience a blue-shift with increasing hydrostatic pressure and red-shift with increasing temperature. The changes of optical properties as a consequence of changes in barrier wells widths are non-monotonic, and these changes are discussed in detail.

Ultralow-threshold laser and blue shift cooperative luminescence in a Yb{sup 3+} doped silica microsphere

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

Huang, Yantang, E-mail: g@fzu.edu.cn; Huang, Yu; Zhang, Peijin

2014-02-15

An experimental investigation on ultralow threshold laser and blue shift cooperative luminescence (CL) in a Yb{sup 3+} doped silica microsphere (YDSM) with continuous-wave 976 nm laser diode pumping is reported. The experimental results show that the YDSM emits laser oscillation with ultralow threshold of 2.62 μW, and the laser spectrum is modulated by the microsphere morphology characteristics. In addition, blue emission of YDSM is also observed with the increase of pump power, which is supposed to be generated by CL of excited Yb ion-pairs with the absorption of 976 nm photons and Si-O vibration phonons, and the process is explainedmore » with an energy level diagram. This property of the blue shift CL with phonons absorption in the Yb{sup 3+}doped microcavity makes it attractive for the application of laser cooling based on anti-Stokes fluorescence emission, if the Yb{sup 3+}doped microcavity made from with low phonon energy host materials.« less

Fatigue in seafarers working in the offshore oil and gas re-supply industry: effects of safety climate, psychosocial work environment and shift arrangement.

PubMed

Hystad, Sigurd W; Saus, Evelyn-Rose; Sætrevik, Bjørn; Eid, Jarle

2013-01-01

This study examined the influence of safety climate and psychosocial work environment on the reported fatigue of seafarers working in the offshore oil and gas re-supply industry (n = 402). We found that seafarers who reported high psychological demands and perceived the organisational-level safety climate negatively,reported significantly more mental fatigue, physical fatigue, and lack of energy. In addition, seafarers who reported having high levels of job control reported being significantly less mentally fatigued. We also found some combined effects of safety climate and shift arrangement. Organisational-level safety climate did not influence the levels of physical fatigue in seafarers working on the night shift. On the contrary, seafarers working during the days reported to be more physically fatigued when they perceived the organisational-level climate to be negative compared with the positive. The opposite effect was found for group-level safety climate: seafarers working during the nights reported to be more physically fatigued when they perceived the group-level climate to be negative compared with the positive. The results from this study point to the importance of taking into consideration aspects of the psychosocial work environment and safety climate,and their potential impact on fatigue and safety in the maritime organisations.

Paradigm shift in lead design.

PubMed

Irnich, W

1999-09-01

During the past 30 years there has been a tremendous development in electrode technology from bulky (90 mm2) to pin-sized (1.0 mm2) electrodes. Simultaneously, impedance has increased from 110 Ohms to >1 kOhms, which has been termed a "paradigm shift" in lead design. If current is responsible for stimulation, why is its impedance a key factor in saving energy? Further, what mechanism is behind this development based on experimental findings and what conclusion can be drawn from it to optimize electrode size? If it is assumed that there is always a layer of nonexcitable tissue between the electrode surface and excitable myocardium and that the electric field (potential gradient) produced by the electrode at this boundary is reaching threshold level, then a formula can be derived for the voltage threshold that completely describes the electrophysiology and electrophysics of a hemispherical electrode. Assuming that the mean chronic threshold for porous steroid-eluting electrodes is 0.6 V with 0.5-ms pulse duration, thickness of nonexcitable tissue can be estimated to be 1.5 mm. Taking into account this measure and the relationship between chronaxie and electrode area, voltage threshold, impedance, and energy as a function of surface area can be calculated. The lowest voltage for 0.5-ms pulse duration is reached with r(o) = 0.5 d, yielding a surface area of 4 mm2 and a voltage threshold of 0.62 V, an impedance of 1 kOhms, and an energy level of 197 nJ. It can be deduced from our findings that a further reduction of surface areas below 1.6 mm2 will not diminish energy threshold substantially, if pulse duration remains at 0.5 ms. Lowest energy is reached with t = chronaxie, yielding an energy level <100 nJ with surface areas < or =1.5 mm2. It is striking to see how well the theoretically derived results correspond to the experimental findings. It is also surprising that the hemispheric model so accurately approximates experimental results with differently shaped electrodes that it can be concluded that electrode shape seems to play a minor role in electrode efficiency. Further energy reduction can only be achieved by reducing the pulse duration to chronaxie. A real paradigm shift will occur only if the fundamentals of electrostimulation in combination with electrophysics are accepted by the pacing community.

The structural, electronic and optical properties of Nd doped ZnO using first-principles calculations

NASA Astrophysics Data System (ADS)

Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Wu, Hua; Yang, Xu

2018-04-01

The density functional theory calculations using general gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) as correlation functional have been systematically performed to research the formation energy, the electronic structures, band structures, total and partial DOS, and optical properties of Nd doping ZnO with the content from 6.25% to 12.5%. The formation energies are negative for both models, which show that two structures are energetically stable. Nd doping ZnO crystal is found to be a direct band gap semiconductor and Fermi level shifts upward into conduction band, which show the properties of n-type semiconductor. Band structures are more compact after Nd doping ZnO, implying that Nd doping induces the strong interaction between different atoms. Nd doping ZnO crystal presents occupied states at near Fermi level, which mainly comes from the Nd 4f orbital. The calculated optical properties imply that Nd doping causes a red-shift of absorption peaks, and enhances the absorption of the visible light.

Estimated energy expenditure of nursing assistants in long term care.

PubMed

Olson, Darcie L; King, Phyllis M

2012-01-01

Ergonomic research on nursing work has focused primarily on the biomechanical analysis of patient handling tasks. Few studies have addressed the intensity of a full day of nursing work as measured by changes in heart rate and energy expenditure. A pilot study was conducted between August 2009 and May 2010 to examine the intensity of performing nursing assistant work in long term care settings and to assess the usefulness of heart rate monitoring as a measure of work intensity. The residents of the facilities were physically dependent adults. The settings had floor-based mechanical lifting devices available and no-lift policies that restricted workers from lifting. Eight women between the ages of 19 and 54 from two facilities participated in this study. A wearable recorder allowed unobtrusive heart rate monitoring while nursing assistants worked their usual shift. Continuous heart rate monitoring for a full shift provided an estimation of energy expenditure. The data suggest that the nursing assistants worked at a moderate level yet were within the safe work intensity level recommended by NIOSH [32]. The information provides preliminary baseline data for nursing assistants who work with physically dependent adults using floor-based lifts in a no-lift environment.

Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

DOE PAGES

Kowalski, Karol; Valiev, Marat

2007-01-01

High-level ab-initio equation-of-motion coupled-cluster methods with singles, doubles, and noniterative triples are used, in conjunction with the combined quantum mechanical molecular mechanics approach, to investigate the structure of low-lying excited states of the guanine base in DNA and solvated environments. Our results indicate that while the excitation energy of the first excited state is barely changed compared to its gas-phase counterpart, the excitation energy of the second excited state is blue-shifted by 0.24 eV.

Modeling Stream Temperatures with the Inclusion of Irradiance Change due to Forest Biomass Shifts.

EPA Science Inventory

Changes in stream temperature are directly and indirectly due to solar energy loading levels. Solar radiation is a significant environmental driver that impacts the quality and resilience of terrestrial and aquatic habitats, yet its spatiotemporal variations are complicated to mo...

Properties of {sup 112}Cd from the (n,n'{gamma}) reaction: Levels and level densities

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

Garrett, P. E.; Lehmann, H.; Jolie, J.

2001-08-01

Levels in {sup 112}Cd have been studied through the (n,n'{gamma}) reaction with monoenergetic neutrons. An extended set of experiments that included excitation functions, {gamma}-ray angular distributions, and {gamma}{gamma} coincidence measurements was performed. A total of 375 {gamma} rays were placed in a level scheme comprising 200 levels (of which 238 {gamma}-ray assignments and 58 levels are newly established) up to 4 MeV in excitation. No evidence to support the existence of 47 levels as suggested in previous studies was found, and these have been removed from the level scheme. From the results, a comparison of the level density is mademore » with the constant temperature and back-shifted Fermi gas models. The back-shifted Fermi gas model with the Gilbert-Cameron spin cutoff parameter provided the best overall fit. Without using the neutron resonance information and only fitting the cumulative number of low-lying levels, the level density parameters extracted are a sensitive function of the maximum energy used in the fit.« less

Energy level alignment at the interfaces between typical electrodes and nucleobases: Al/adenine/indium-tin-oxide and Al/thymine/indium-tin-oxide

NASA Astrophysics Data System (ADS)

Lee, Younjoo; Lee, Hyunbok; Park, Soohyung; Yi, Yeonjin

2012-12-01

We investigated the interfacial electronic structures of Al/adenine/indium-tin-oxide (ITO) and Al/thymine/ITO using in situ ultraviolet and x-ray photoemission spectroscopy and density functional theory calculations. Adenine shows both an interface dipole and level bending, whereas thymine shows only an interface dipole in contact with ITO. In addition, thymine possesses a larger ionization energy than adenine. These are understood with delocalized π states confirmed with theoretical calculations. For the interface between nucleobases and Al, both nucleobases show a prominent reduction of the electron injection barrier from Al to each base in accordance with a downward level shift.

Active frequency matching in stimulated Brillouin amplification for production of a 2.4  J, 200  ps laser pulse.

PubMed

Yuan, Hang; Wang, Yulei; Lu, Zhiwei; Zheng, Zhenxing

2018-02-01

A frequency matching Brillouin amplification in high-power solid-state laser systems is proposed. The energy extraction efficiency could be maintained at a high level in a non-collinear Brillouin amplification structure using an exact Stokes frequency shift. Laser pulses having a width of 200 ps and energy of 2.4 J were produced. This method can be used to transfer energy from a long pulse to a short pulse through a high-power solid-state laser system.

Grid-Level Application of Electrical Energy Storage: Example Use Cases in the United States and China

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

Zhang, Yingchen; Gevorgian, Vahan; Wang, Caixia

Electrical energy storage (EES) systems are expected to play an increasing role in helping the United States and China-the world's largest economies with the two largest power systems-meet the challenges of integrating more variable renewable resources and enhancing the reliability of power systems by improving the operating capabilities of the electric grid. EES systems are becoming integral components of a resilient and efficient grid through a diverse set of applications that include energy management, load shifting, frequency regulation, grid stabilization, and voltage support.

Frequency-comb referenced spectroscopy of v₄₋ and v₅₋excited hot bands in the 1.5 and μm spectrum of C₂H₂

DOE PAGES

Twagirayezu, Sylvestre; Cich, Matthew J.; Sears, Trevor J.; ...

2015-07-14

Doppler-free transition frequencies for v₄₋ and v₅₋excited hot bands have been measured in the v₁ + v₃ band region of the spectrum of acetylene using saturation dip spectroscopy with an extended cavity diode laser referenced to a frequency comb. The frequency accuracy of the measured transitions, as judged from line shape model fits and comparison to known frequencies in the v₁ + v₃ band itself, is between 3 and 22 kHz. This is some three orders of magnitude improvement on the accuracy and precision of previous line position estimates that were derived from the analysis of high-resolution Fourier transform infraredmore » absorption spectra. Comparison to transition frequencies computed from constants derived from published Fourier transform infrared spectra shows that some upper rotational energy levels suffer specific perturbations causing energy level shifts of up to several hundred MHz. These perturbations are due to energy levels of the same rotational quantum number derived from nearby vibrational levels that become degenerate at specific energies. Future identification of the perturbing levels will provide accurate relative energies of excited vibrational levels of acetylene in the 7100–7600 cm⁻¹ energy region.« less

RF power recovery feedback circulator

DOEpatents

Sharamentov, Sergey I [Bolingbrook, IL

2011-03-29

A device and method for improving the efficiency of RF systems having a Reflective Load. In the preferred embodiment, Reflected Energy from a superconducting resonator of a particle accelerator is reintroduced to the resonator after the phase of the Reflected Energy is aligned with the phase of the Supply Energy from a RF Energy Source. In one embodiment, a Circulator is used to transfer Reflected Energy from the Reflective Load into a Phase Adjuster which aligns the phase of the Reflected Energy with that of the Supply Energy. The phase-aligned energy is then combined with the Supply Energy, and reintroduced into the Reflective Load. In systems having a constant phase shift, the Phase Adjuster may be designed to shift the phase of the Reflected Energy by a constant amount using a Phase Shifter. In systems having a variety (variable) phase shifts, a Phase Shifter controlled by a phase feedback loop comprising a Phase Detector and a Feedback Controller to account for the various phase shifts is preferable.

Long-lived, charge-shift states in heterometallic, porphyrin-based dendrimers formed via click chemistry.

PubMed

Le Pleux, Loïc; Pellegrin, Yann; Blart, Errol; Odobel, Fabrice; Harriman, Anthony

2011-05-26

A series of multiporphyrin clusters has been synthesized and characterized in which there exists a logical gradient for either energy or electron transfer between the porphyrins. A central free-base porphyrin (FbP), for example, is equipped with peripheral zinc(II) porphyrins (ZnP) which act as ancillary light harvesters and transfer excitation energy to the FbP under visible light illumination. Additional energy-transfer steps occur at the triplet level, and the series is expanded by including magnesium(II) porphyrins and/or tin(IV) porphyrins as chromophores. Light-induced electron transfer is made possible by incorporating a gold(III) porphyrin (AuP(+)) into the array. Although interesting by themselves, these clusters serve as control compounds by which to understand the photophysical processes occurring within a three-stage dendrimer comprising an AuP(+) core, a second layer formed from four FbP units, and an outer layer containing 12 ZnP residues. Here, illumination into a peripheral ZnP leads to highly efficient electronic energy transfer to FbP, followed by charge transfer to the central AuP(+). Charge recombination within the resultant charge-shift state is intercepted by secondary hole transfer to the ZnP, which occurs with a quantum yield of around 20%. The final charge-shift state survives for some microseconds in fluid solution at room temperature.

Characterization and correction of charge-induced pixel shifts in DECam

DOE PAGES

Gruen, D.; Bernstein, G. M.; Jarvis, M.; ...

2015-05-28

Interaction of charges in CCDs with the already accumulated charge distribution causes both a flux dependence of the point-spread function (an increase of observed size with flux, also known as the brighter/fatter effect) and pixel-to-pixel correlations of the Poissonian noise in flat fields. We describe these effects in the Dark Energy Camera (DECam) with charge dependent shifts of effective pixel borders, i.e. the Antilogus et al. (2014) model, which we fit to measurements of flat-field Poissonian noise correlations. The latter fall off approximately as a power-law r -2.5 with pixel separation r, are isotropic except for an asymmetry in themore » direct neighbors along rows and columns, are stable in time, and are weakly dependent on wavelength. They show variations from chip to chip at the 20% level that correlate with the silicon resistivity. The charge shifts predicted by the model cause biased shape measurements, primarily due to their effect on bright stars, at levels exceeding weak lensing science requirements. We measure the flux dependence of star images and show that the effect can be mitigated by applying the reverse charge shifts at the pixel level during image processing. Differences in stellar size, however, remain significant due to residuals at larger distance from the centroid.« less

The Implications of Deep Mitigation Pathways

NASA Astrophysics Data System (ADS)

Calvin, K. V.

2016-12-01

The 21st Conference of Parties to the UNFCCC agreement called for limiting climate change to "well below 2°C above pre-industrial levels and pursuing efforts to limit the temperature increase to 1.5°C." A climate target of 1.5°C places a stringent constraint on allowable emissions over the twenty-first century. Roegli et al. (2015) set that constraint at 200-415 GtCO2 between 2011 and 2100 for a likely chance of staying below 1.5°C in 2100. Limiting emissions to these levels requires that global emissions peak and decline over the coming decades, with net negative global emissions by mid-century. This level of decarbonization requires dramatic shifts in the energy and agricultural sectors, and comes at significant economic costs. This talk explores the effect of mitigating climate change to 1.5°C on the economy, energy system, and terrestrial system. We quantify the required deployment of various low carbon technologies, as well as the amount of existing capital that is abandoned in an effort to limit emissions. We show the shifts required in the terrestrial system, including its contribution to carbon sequestration through afforestation and bioenergy. Additionally, we show the implications of deep mitigation pathways on energy, food, and carbon prices. We contrast these results with a reference, no climate policy, world and a 2°C.

NV Energy Electricity Storage Valuation

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

Ellison, James F.; Bhatnagar, Dhruv; Samaan, Nader A.

2013-06-30

This study examines how grid-level electricity storage may benet the operations of NV Energy in 2020, and assesses whether those benets justify the cost of the storage system. In order to determine how grid-level storage might impact NV Energy, an hourly production cost model of the Nevada Balancing Authority (\\BA") as projected for 2020 was built and used for the study. Storage facilities were found to add value primarily by providing reserve. Value provided by the provision of time-of-day shifting was found to be limited. If regulating reserve from storage is valued the same as that from slower ramp ratemore » resources, then it appears that a reciprocating engine generator could provide additional capacity at a lower cost than a pumped storage hydro plant or large storage capacity battery system. In addition, a 25-MW battery storage facility would need to cost $650/kW or less in order to produce a positive Net Present Value (NPV). However, if regulating reserve provided by storage is considered to be more useful to the grid than that from slower ramp rate resources, then a grid-level storage facility may have a positive NPV even at today's storage system capital costs. The value of having storage provide services beyond reserve and time-of-day shifting was not assessed in this study, and was therefore not included in storage cost-benefit calculations.« less

A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts.

PubMed

Delesma, Francisco A; Van den Bossche, Maxime; Grönbeck, Henrik; Calaminici, Patrizia; Köster, Andreas M; Pettersson, Lars G M

2018-01-19

In this paper we remind the reader of a simple, intuitive picture of chemical shifts in X-ray photoelectron spectroscopy (XPS) as the difference in chemical bonding between the probed atom and its neighbor to the right in the periodic table, the so called Z+1 approximation. We use the classical ESCA molecule, ethyl trifluoroacetate, and 4d-transition metals to explicitly demonstrate agreement between core-level shifts computed as differences between final core-hole states and the approach where each core-ionized atom is replaced by a Z+1 atom. In this final state, or total energy picture, the XPS shift arises due to the more or less unfavorable chemical bonding of the effective nitrogen in the carbon geometry for the ESCA molecule. Surface core level shifts in metals are determined by whether the Z+1 atom as an alloy segregates to the surface or is more soluble in the bulk. As further illustration of this more chemical picture, we compare the geometry of C 1s and O 1s core-ionized CO with that of, respectively, NO + and CF + . The scope is not to propose a new method to compute XPS shifts but rather to stress the validity of this simple interpretation. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cyclotron resonance in InAs/AlSb quantum wells in magnetic fields up to 45 T

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

Spirin, K. E., E-mail: spirink@ipmras.ru; Krishtopenko, S. S.; Sadofyev, Yu. G.

Electron cyclotron resonance in InAs/AlSb heterostructures with quantum wells of various widths in pulsed magnetic fields up to 45 T are investigated. Our experimental cyclotron energies are in satisfactory agreement with the results of theoretical calculations performed using the eight-band kp Hamiltonian. The shift of the cyclotron resonance (CR) line, which corresponds to the transition from the lowest Landau level to the low magnetic-field region, is found upon varying the electron concentration due to the negative persistent photoconductivity effect. It is shown that the observed shift of the CR lines is associated with the finite width of the density ofmore » states at the Landau levels.« less

A multi-country perspective on nurses' tasks below their skill level: reports from domestically trained nurses and foreign trained nurses from developing countries.

PubMed

Bruyneel, Luk; Li, Baoyue; Aiken, Linda; Lesaffre, Emmanuel; Van den Heede, Koen; Sermeus, Walter

2013-02-01

Several studies have concluded that the use of nurses' time and energy is often not optimized. Given widespread migration of nurses from developing to developed countries, it is important for human resource planning to know whether nursing education in developing countries is associated with more exaggerated patterns of inefficiency. First, to describe nurses' reports on tasks below their skill level. Second, to examine the association between nurses' migratory status (domestically trained nurse or foreign trained nurse from a developing country) and reports on these tasks. The Registered Nurse Forecasting Study used a cross-sectional quantitative research design to gather data from 33,731 nurses (62% response rate) in 486 hospitals in Belgium, England, Finland, Germany, Greece, Ireland, the Netherlands, Norway, Poland, Spain, Sweden and Switzerland. For this analysis, nurse-reported information on migratory status and tasks below their skill level performed during their last shift was used. Random effects models estimated the effect of nurses' migratory status on reports of these tasks. 832 nurses were trained in a developing country (2.5% of total sample). Across countries, a high proportion of both domestically trained and foreign trained nurses from developing countries reported having performed tasks below their skill level during their last shift. After adjusting for nurses' type of last shift worked, years of experience, and level of education, there remained a pronounced overall effect of being a foreign trained nurse from a developing country and an increase in reports of tasks below skill level performed during the last shift. The findings suggest that there remains much room for improvement to optimize the use of nurses' time and energy. Special attention should be given to raising the professional level of practice of foreign trained nurses from developing countries. Further research is needed to understand the influence of professional practice standards, skill levels of foreign trained nurses from developing countries and values attached to these tasks resulting from previous work experiences in their home countries. This will allow us to better understand the conditions under which foreign trained nurses from developing countries can optimally contribute to professional nursing practice in developed country contexts. Copyright © 2012 Elsevier Ltd. All rights reserved.

Production efficiencies of U.S. electric generation plants: Effects of data aggregation and greenhouse gas and renewable energy policy

NASA Astrophysics Data System (ADS)

Lynes, Melissa Kate

Over the last few decades there has been a shift in electricity production in the U.S. Renewable energy sources are becoming more widely used. In addition, electric generation plants that use coal inputs are more heavily regulated than a couple decades ago. This shift in electricity production was brought on by changes in federal policy -- a desire for electricity produced in the U.S. which led to policies being adopted that encourage the use of renewable energy. The change in production practices due to policies may have led to changes in the productivity of electric generation plants. Multiple studies have examined the most efficient electric generation plants using the data envelopment analysis (DEA) approach. This study builds on past research to answer three questions: 1) Does the level of aggregation of fuel input variables affect the plant efficiency scores and how does the efficiency of renewable energy input compare to nonrenewable energy inputs; 2) Are policies geared toward directly or indirectly reducing greenhouse gas emissions affecting the production efficiencies of greenhouse gas emitting electric generation plants; and 3) Do renewable energy policies and the use of intermittent energy sources (i.e. wind and solar) affect the productivity growth of electric generation plants. All three analysis, presented in three essays, use U.S. plant level data obtained from the Energy Information Administration to answer these questions. The first two essays use DEA to determine the pure technical, overall technical, and scale efficiencies of electric generation plants. The third essay uses DEA within the Malmquist index to assess the change in productivity over time. Results indicate that the level of aggregation does matter particularly for scale efficiency. This implies that valuable information is likely lost when fuel inputs are aggregated together. Policies directly focused on reducing greenhouse gas emissions may improve the production efficiencies of greenhouse gas emitting electric generation plants. However, renewable energy policies do not have an effect on productivity growth. Renewable energy inputs are found to be as efficient if not more efficient than traditional energy sources.

Energy-dependent angular shifts in the photoelectron momentum distribution for atoms in elliptically polarized laser pulses

NASA Astrophysics Data System (ADS)

Xie, Hui; Li, Min; Luo, Siqiang; Li, Yang; Zhou, Yueming; Cao, Wei; Lu, Peixiang

2017-12-01

We measure the photoelectron momentum distributions from atoms ionized by strong elliptically polarized laser fields at the wavelengths of 400 and 800 nm, respectively. The momentum distributions show distinct angular shifts, which sensitively depend on the electron energy. We find that the deflection angle with respect to the major axis of the laser ellipse decreases with the increase of the electron energy for large ellipticities. This energy-dependent angular shift is well reproduced by both numerical solutions of the time-dependent Schrödinger equation and the classical-trajectory Monte Carlo model. We show that the ionization time delays among the electrons with different energies are responsible for the energy-dependent angular shifts. On the other hand, for small ellipticities, we find the deflection angle increases with increasing the electron energy, which might be caused by electron rescattering in the elliptically polarized fields.

Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

PubMed

Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

2014-11-20

Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

Vacancy defect and defect cluster energetics in ion-implanted ZnO

NASA Astrophysics Data System (ADS)

Dong, Yufeng; Tuomisto, F.; Svensson, B. G.; Kuznetsov, A. Yu.; Brillson, Leonard J.

2010-02-01

We have used depth-resolved cathodoluminescence, positron annihilation, and surface photovoltage spectroscopies to determine the energy levels of Zn vacancies and vacancy clusters in bulk ZnO crystals. Doppler broadening-measured transformation of Zn vacancies to vacancy clusters with annealing shifts defect energies significantly lower in the ZnO band gap. Zn and corresponding O vacancy-related depth distributions provide a consistent explanation of depth-dependent resistivity and carrier-concentration changes induced by ion implantation.

New look at the Badger-Bauer rule: Correlations of spectroscopic IR and NMR parameters with hydrogen bond energy and geometry. FHF complexes

NASA Astrophysics Data System (ADS)

Tupikina, E. Yu.; Denisov, G. S.; Melikova, S. M.; Kucherov, S. Yu.; Tolstoy, P. M.

2018-07-01

In this work correlation dependencies between hydrogen bond energy ΔE for complexes with Fsbnd H⋯F hydrogen bond and their spectroscopic characteristics of the IR and NMR spectra are presented. We considered 26 complexes in a wide hydrogen bond energy range 0.2-47 kcal/mol. For each complex we calculated complexation energy (MP2/6-311++G(d,p)), IR spectroscopic parameters (FH stretching frequency ν, FH stretching frequency in local mode approximation νLM at MP2/6-311++G(d,p) level) and NMR parameters (chemical shift of hydrogen δH and fluorine nuclei δF, Nuclear Independent Chemical Shielding and spin-spin coupling constants 1JFH, 1hJH...F, 2hJFF at B3LYP/pcSseg-2 level). It was shown that changes of parameters upon complexation, i.e. changes of the stretching frequency in local mode approximation ΔνLM, change of the proton chemical shift ΔδH and change of the absolute value of spin-spin coupling constant 1JFH could be used for estimation of corresponding hydrogen bond strength. Furthermore, we build correlation dependencies between abovementioned spectroscopic characteristics and geometric ones, such as the asymmetry of bridging proton position q1 = 0.5·(rFH - rH…F).

Epigenetic oxidative redox shift (EORS) theory of aging unifies the free radical and insulin signaling theories.

PubMed

Brewer, Gregory J

2010-03-01

Harman's free radical theory of aging posits that oxidized macromolecules accumulate with age to decrease function and shorten life-span. However, nutritional and genetic interventions to boost anti-oxidants have generally failed to increase life-span. Furthermore, the free radical theory fails to explain why exercise causes higher levels of oxyradical damage, but generally promotes healthy aging. The separate anti-aging paradigms of genetic or caloric reductions in the insulin signaling pathway is thought to slow the rate of living to reduce metabolism, but recent evidence from Westbrook and Bartke suggests metabolism actually increases in long-lived mice. To unify these disparate theories and data, here, we propose the epigenetic oxidative redox shift (EORS) theory of aging. According to EORS, sedentary behavior associated with age triggers an oxidized redox shift and impaired mitochondrial function. In order to maintain resting energy levels, aerobic glycolysis is upregulated by redox-sensitive transcription factors. As emphasized by DeGrey, the need to supply NAD(+) for glucose oxidation and maintain redox balance with impaired mitochondrial NADH oxidoreductase requires the upregulation of other oxidoreductases. In contrast to the 2% inefficiency of mitochondrial reduction of oxygen to the oxyradical, these other oxidoreductases enable glycolytic energy production with a deleterious 100% efficiency in generating oxyradicals. To avoid this catastrophic cycle, lactate dehydrogenase is upregulated at the expense of lactic acid acidosis. This metabolic shift is epigenetically enforced, as is insulin resistance to reduce mitochondrial turnover. The low mitochondrial capacity for efficient production of energy reinforces a downward spiral of more sedentary behavior leading to accelerated aging, increased organ failure with stress, impaired immune and vascular functions and brain aging. Several steps in the pathway are amenable to reversal for exit from the vicious cycle of EORS. Examples from our work in the aging rodent brain as well as other aging models are provided. Copyright 2010 Elsevier Inc. All rights reserved.

[Structure and luminescence properties of Ga2O3 : Cr3+ by Al doping].

PubMed

Wang, Xian-Sheng; Wan, Min-Hua; Wang, Yin-Hai; Zhao, Hui; Hu, Zheng-Fa; Li, Hai-Ling

2013-11-01

The Al doping gallate phosphor (Ga(1-x)Al(x))2O3 : Cr3+ (x = 0, 0.1, 0.2, 0.3, 0.4, 0.5) was synthesized by a high temperature solid-state reaction method. The X-ray diffractions show that the phase of the phosphors remains to be Ga2 O3 structure with increase in the contents of Al3+ ion. Beside, the fact that the X-ray diffraction peak shifts towards big angles with increasing Al3+ ions content shows that Al3+ ions entered the Ga2 O3 lattice. The peaks of the excitation spectra located at 258, 300, 410 and 550 nm are attributed to the band to band transition of the matrix, charge transfer band transition, and 4A2 --> 4T1 and 4A2 --> 4T2 transition of Cr3+ ions, respectively. Those excitation spectrum peak positions show different degrees of blue shift with the increase in the Al3+ ions content. The blue shift of the first two peaks are due to the band gap energy of substrate and the electronegativity between Cr3+ ions and ligands increasing, respectively. The blue shift of the energy level transition of Cr3+ ion is attributed to crystal field strength increasing. The Cr3+ ion luminescence changes from a broadband emission to a narrow-band emission with Al3+ doping, because the emission of Cr3+ ion changed from 4 T2 --> 4A2 to 2E --> 4A2 transition with the crystal field change after Al3+ ions doping. The Al3+ ions doping improved the long afterglow luminescence properties of samples, and the sample showed a longer visible near infrared when Al3+ ions content reaches 0.5. The thermoluminescence curve shows the sample with suitable trap energy level, and this is also the cause of the long afterglow luminescence materials.

Demographic and occupational predictors of stress and fatigue in French intensive-care registered nurses and nurses' aides: a cross-sectional study.

PubMed

Jones, Gabrielle; Hocine, Mounia; Salomon, Jérôme; Dab, William; Temime, Laura

2015-01-01

Healthcare workers (HCWs) working in intensive-care units (ICUs) are exposed to high physical and mental demands potentially affecting their health or having repercussions on patient care. Although several studies have explored the links between some aspects of working conditions in hospitals and HCW health, the complex dynamics at play are not fully understood. This study aimed to explore the impact of a wide array of demographic, employment and organizational factors related to fatigue and stress of French ICU HCWs. A cross-sectional study was conducted in ICUs of Paris-area hospitals between January 18, 2013 and April 2, 2013. All types of adult ICUs were included (medical, surgical and polyvalent). Included in the study were HCWs with patient contact (doctors, residents, registered nurses, nurse's aides and physical therapists). Participation was proposed to all eligible HCWs present during on-site visits. Temporary staff not typically assigned to the given ICU was excluded. Data were collected using an individual questionnaire administered in interviews during day and night shifts (N=682). Stress and fatigue outcomes included the 10-item Perceived Stress Scale (PSS10), the Nottingham Health Profile sleep and energy level rubrics and the current fatigue state at the interview. Multivariate analysis was restricted to nurse and nurse's aide data (n=536). Doctors and residents reported fewer sleep difficulties but were more likely to report a tired current state. Female gender was associated with higher stress levels and greater fatigue for all outcomes, while greater social support of supervisor or colleagues decreased stress and fatigue. At the organizational level, longer shifts (12 h vs. 8 h) were associated with tired current state and greater sleep difficulties. Personnel on rotating shifts had lower stress and a better current state, while those on night shifts had greater sleep and energy level difficulties. Even when controlling for demographic factors, employment and organizational elements remained significantly associated with stress and fatigue outcomes. To improve HCW health it is important to consider simultaneously factors at the individual and organizational level. Copyright © 2014 Elsevier Ltd. All rights reserved.

Near-infrared-to-near-infrared down-shifting and upconversion luminescence of KY{sub 3}F{sub 10} with single dopant of Nd{sup 3+} ion

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

Lin, Huihong; State Key Laboratory of Luminescence Materials and Devices and Institute of Optical Communication Materials, South China University of Technology, Guangzhou 510641; Yu, Ting

2016-01-25

We have studied the structural and near-infrared (NIR) luminescent properties of KY{sub 3}F{sub 10} phosphors, singly doped with Nd{sup 3+} serving as both sensitizer and activator. With a single laser diode at the wavelength of 808 nm as a pump source, simultaneous NIR-to-NIR upconversion (UC) and down-shifting (DS) emissions are effectively achieved, due to the specific energy levels of Nd{sup 3+} dopant and the low phonon energy of the host. The luminescence mechanism related to energy transfer is discussed. The luminescence can be modulated through controlling the population of Nd{sup 3+}:{sup 4}F{sub 3/2} state in our experiment. Interestingly, both UC andmore » DS emissions of the material fall within the dual biological window, suggesting that the prepared phosphors have potential applications in the bioimaging field.« less

Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

NASA Astrophysics Data System (ADS)

Lyutorovich, N.; Tselyaev, V.; Speth, J.; Krewald, S.; Grümmer, F.; Reinhard, P.-G.

2015-10-01

We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree-Fock ground state and the excitation spectra within random-phase approximation (RPA) and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA). All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

Ab initio prediction of stable nanotwin double layers and 4O structure in Ni2MnGa

NASA Astrophysics Data System (ADS)

Zelený, Martin; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg

2016-12-01

The ab initio electronic structure calculations of the Ni2MnGa alloy indicate that the orthorhombic 4O structure exhibits the lowest energy compared to all known martensitic structures. The 4O structure is formed by nanotwin double layers, i.e., oppositely oriented nanotwins consisting of two (101) lattice planes of nonmodulated martensitic structure. It exhibits the lowest occupation of density of states at the Fermi level. The total energy 1.98 meV/atom below the energy of nonmodulated martensite is achieved within structural relaxation by shifting Mn and Ga atoms at the nanotwin boundaries. The same atomic shift can also be found in other martensitic nanotwinned or modulated structures such as 10M and 14M, which indicates the importance of the nanotwin double layer for the stability of these structures. Our discovery shows that the nanotwinning or modulation is a natural property of low-temperature martensitic phases in Ni-Mn-Ga alloys.

Investigation of Defect Distributions in SiO2/AlGaN/GaN High-Electron-Mobility Transistors by Using Capacitance-Voltage Measurement with Resonant Optical Excitation

NASA Astrophysics Data System (ADS)

Kim, Tae-Soo; Lim, Seung-Young; Park, Yong-Keun; Jung, Gunwoo; Song, Jung-Hoon; Cha, Ho-Young; Han, Sang-Woo

2018-06-01

We investigated the distributions and the energy levels of defects in SiO2/AlGaN/GaN highelectron-mobility transistors (HEMTs) by using frequency-dependent ( F- D) capacitance-voltage ( C- V) measurements with resonant optical excitation. A Schottky barrier (SB) and a metal-oxidesemiconductor (MOS) HEMT were prepared to compare the effects of defects in their respective layers. We also investigated the effects of those layers on the threshold voltage ( V th ). A drastic voltage shift in the C- V curve at higher frequencies was caused by the large number of defect levels in the SiO2/GaN interface. A significant shift in V th with additional light illumination was observed due to a charging of the defect states in the SiO2/GaN interface. The voltage shifts were attributed to the detrapping of defect states at the SiO2/GaN interface.

Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes.

PubMed

Dey, Arghya; Mondal, Sohidul Islam; Sen, Saumik; Ghosh, Debashree; Patwari, G Naresh

2014-12-14

The red-shifts in the acetylenic C-H stretching vibration of C-H∙∙∙X (X = O, N) hydrogen-bonded complexes increase with an increase in the basicity of the Lewis base. Analysis of various components of stabilization energy suggests that the observed red-shifts are correlated with the electrostatic component of the stabilization energy, while the dispersion modulates the stabilization energy.

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

PubMed

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.

Can two H2 molecules be inserted into C60 - an accurate first-principles exploration of structural, energetic and vibrational properties of the 2H2@C60 complex

NASA Astrophysics Data System (ADS)

Dolgonos, Grygoriy A.; Peslherbe, Gilles H.

2016-10-01

The 2H2@C60 minimum structure of C2 symmetry has been fully characterized at the density-fitting local second-order Møller-Plesset (DF-LMP2) level of theory. Its uncorrected and zero-point energy (ZPE) corrected complexation energies equal 1.9 and 6.2 kcal/mol, respectively, confirming the instability of the complex. This structure exhibits the largest intermolecular host-guest and guest-guest separations among all the complexes studied in this work. The calculated infrared spectrum of 2H2@C60 does not show any frequency shifts for the modes associated with radial or tangential displacements in C60 (except for one mode), but shows a weak red Hsbnd H vibrational frequency shift.

Mixotrophy and intraguild predation - dynamic consequences of shifts between food web motifs

NASA Astrophysics Data System (ADS)

Karnatak, Rajat; Wollrab, Sabine

2017-06-01

Mixotrophy is ubiquitous in microbial communities of aquatic systems with many flagellates being able to use autotroph as well as heterotroph pathways for energy acquisition. The usage of one over the other pathway is associated with resource availability and the coupling of alternative pathways has strong implications for system stability. We investigated the impact of dominance of different energy pathways related to relative resource availability on system dynamics in the setting of a tritrophic food web motif. This motif consists of a mixotroph feeding on a purely autotroph species while competing for a shared resource. In addition, the autotroph can use an additional exclusive food source. By changing the relative abundance of shared vs. exclusive food source, we shift the food web motif from an intraguild predation motif to a food chain motif. We analyzed the dependence of system dynamics on absolute and relative resource availability. In general, the system exhibits a transition from stable to oscillatory dynamics with increasing nutrient availability. However, this transition occurs at a much lower nutrient level for the food chain in comparison to the intraguild predation motif. A similar transition is also observed with variations in the relative abundance of food sources for a range of nutrient levels. We expect this shift in food web motifs to occur frequently in microbial communities and therefore the results from our study are highly relevant for natural systems.

Interannual variability of the North Pacific winter storm track and its relationship with extratropical atmospheric circulation

NASA Astrophysics Data System (ADS)

Ma, Xiaojiao; Zhang, Yaocun

2018-01-01

Interannual variability of the North Pacific storm track and the three-dimensional atmosphere circulation during winter are investigated using NCEP/NCAR reanalysis data during 1950-2015. Results show that year-to-year variations of the storm track exhibit two principal modes, i.e. the monopole intensity change and the meridional shift of the storm track, respectively. The intensity change mode is linked to weakening of the Siberian high, northward shift of the western Pacific jet stream and Aleutian Low, and well corresponding to the Western Pacific teleconnection. The meridional shift mode is related to intensification and south-eastward extension of western Pacific jet stream and Aleutian Low, and linked to the Pacific-North America teleconnection. The internal atmospheric dynamics responsible for the storm track variability is further investigated from the perspective of wave-flow energy conversion. For the intensity change mode, accompanied by the enhanced baroclinity over the entrance region of the storm track, more energy is converted from mean available potential energy to eddy available potential energy and then transferred to eddy kinetic energy, which is favorable for the overall enhancement of the storm track intensity. For the meridional shift mode, more energy is transformed from mean available potential energy to eddy available potential energy and further transferred to eddy kinetic energy over the southern (northern) areas of the storm track, contributing to the southward (northward) shift of the storm track. Additionally, the increased (decreased) conversion from mean-flow kinetic energy to eddy kinetic energy over the north-eastern Pacific region is also in favor of the southward (northward) shift of the storm track.

Correlation of proton irradiation induced threshold voltage shifts to deep level traps in AlGaN/GaN heterostructures

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

Zhang, Z.; Cardwell, D.; Sasikumar, A.

2016-04-28

The impact of proton irradiation on the threshold voltage (V{sub T}) of AlGaN/GaN heterostructures is systematically investigated to enhance the understanding of a primary component of the degradation of irradiated high electron mobility transistors. The value of V{sub T} was found to increase monotonically as a function of 1.8 MeV proton fluence in a sub-linear manner reaching 0.63 V at a fluence of 1 × 10{sup 14} cm{sup −2}. Silvaco Atlas simulations of V{sub T} shifts caused by GaN buffer traps using experimentally measured introduction rates, and energy levels closely match the experimental results. Different buffer designs lead to different V{sub T} dependences on protonmore » irradiation, confirming that deep, acceptor-like defects in the GaN buffer are primarily responsible for the observed V{sub T} shifts. The proton irradiation induced V{sub T} shifts are found to depend on the barrier thickness in a linear fashion; thus, scaling the barrier thickness could be an effective way to reduce such degradation.« less

Generation of multi-millijoule red-shifted pulses for seeding stimulated Raman backscattering amplifiers.

PubMed

Landgraf, Björn; Hoffmann, Andreas; Kartashov, Daniil; Gärtner, Felix; Samsonova, Zhanna; Polynkin, Pavel; Jacoby, Joachim; Kühl, Thomas; Spielmann, Christian

2015-03-23

The efficient generation of redshifted pulses from chirped femtosecond joule level Bessel beam pulses in gases is studied. The redshift spans from a few 100 cm⁻¹ to several 1000 cm⁻¹ corresponding to a shift of 50-500 nm for Nd:glass laser systems. The generated pulses have an almost perfect Gaussian beam profile insensitive of the pump beam profile, and are much shorter than the pump pulses. The highest measured energy is as high as 30 mJ, which is significantly higher than possible with solid state nonlinear frequency shifters.

Divergent lactate dehydrogenase isoenzyme profile in cellular compartments of primate forebrain structures.

PubMed

Duka, Tetyana; Collins, Zachary; Anderson, Sarah M; Raghanti, Mary Ann; Ely, John J; Hof, Patrick R; Wildman, Derek E; Goodman, Morris; Grossman, Lawrence I; Sherwood, Chet C

2017-07-01

The compartmentalization and association of lactate dehydrogenase (LDH) with specific cellular structures (e.g., synaptosomal, sarcoplasmic or mitochondrial) may play an important role in brain energy metabolism. Our previous research revealed that LDH in the synaptosomal fraction shifts toward the aerobic isoforms (LDH-B) among the large-brained haplorhine primates compared to strepsirrhines. Here, we further analyzed the subcellular localization of LDH in primate forebrain structures using quantitative Western blotting and ELISA. We show that, in cytosolic and mitochondrial subfractions, LDH-B expression level was relatively elevated and LDH-A declined in haplorhines compared to strepsirrhines. LDH-B expression in mitochondrial fractions of the neocortex was preferentially increased, showing a particularly significant rise in the ratio of LDH-B to LDH-A in chimpanzees and humans. We also found a significant correlation between the protein levels of LDH-B in mitochondrial fractions from haplorhine neocortex and the synaptosomal LDH-B that suggests LDH isoforms shift from a predominance of A-subunits toward B-subunits as part of a system that spatially buffers dynamic energy requirements of brain cells. Our results indicate that there is differential subcellular compartmentalization of LDH isoenzymes that evolved among different primate lineages to meet the energy requirements in neocortical and striatal cells. Copyright © 2017 Elsevier Inc. All rights reserved.

Radiation-induced extrinsic photoconductivity in Li-doped Si.

NASA Technical Reports Server (NTRS)

Fenimore, E.; Mortka, T.; Corelli, J. C.

1972-01-01

Investigation of the effects of lithium on radiation-produced complexes having long-time stability by examining the localized energy levels in the forbidden gap which give rise to extrinsic photoconductivity. The levels are found to disappear and in some cases shift with annealing in the 100-450 C temperature range. Due to the complexity of the system and the present lack of adequate theory, no complete analysis of the data obtained could be made.

Polaron-to-Polaron Transitions in the Radio-Frequency Spectrum of a Quasi-Two-Dimensional Fermi Gas

NASA Astrophysics Data System (ADS)

Zhang, Y.; Ong, W.; Arakelyan, I.; Thomas, J. E.

2012-06-01

We measure radio-frequency spectra for a two-component mixture of a Li6 atomic Fermi gas in a quasi-two-dimensional regime with the Fermi energy comparable to the energy level spacing in the tightly confining potential. Near the Feshbach resonance, we find that the observed resonances do not correspond to transitions between confinement-induced dimers. The spectral shifts can be fit by assuming transitions between noninteracting polaron states in two dimensions.

Raman beam combining for laser brightness enhancement

DOEpatents

Dawson, Jay W.; Allen, Graham S.; Pax, Paul H.; Heebner, John E.; Sridharan, Arun K.; Rubenchik, Alexander M.; Barty, Chrisopher B. J.

2015-10-27

An optical source capable of enhanced scaling of pulse energy and brightness utilizes an ensemble of single-aperture fiber lasers as pump sources, with each such fiber laser operating at acceptable pulse energy levels. Beam combining involves stimulated Raman scattering using a Stokes' shifted seed beam, the latter of which is optimized in terms of its temporal and spectral properties. Beams from fiber lasers can thus be combined to attain pulses with peak energies in excess of the fiber laser self-focusing limit of 4 MW while retaining the advantages of a fiber laser system of high average power with good beam quality.

Union Carbide's PECOP cops $500,000 fuel cut

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

Crawford, E.

1979-10-29

Union Carbide's Plant Energy Cost Optimization Program (POCOP) is saving $500,000 a year at a Taft, Louisiana chemical complex. Day-to-day decisions affecting fuel costs and plant operations are based on a system of computerized data-gathering and processing. Although Carbide's system is not unique, it is more extensive and more comprehensive than the systems used by other chemical companies. The plant has decreased its energy consumption 12% below the 1972 level while increasing production by 30%. The system was initiated in response to the shift from raw materials to energy as the major production cost.

Atomic states in optical traps near a planar surface

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

Messina, Riccardo; Pelisson, Sophie; Angonin, Marie-Christine

2011-05-15

In this paper, we discuss the atomic states in a vertical optical lattice in proximity of a surface. We study the modifications to the ordinary Wannier-Stark states in the presence of a surface, and we characterize the energy shifts produced by the Casimir-Polder interaction between atom and mirror. In this context, we introduce an effective model describing the finite size of the atom in order to regularize the energy corrections. In addition, the modifications to the energy levels due to a hypothetical non-Newtonian gravitational potential as well as their experimental observability are investigated.

Probing Bioluminescence Resonance Energy Transfer in Quantum Rod-Luciferase Nanoconjugates.

PubMed

Alam, Rabeka; Karam, Liliana M; Doane, Tennyson L; Coopersmith, Kaitlin; Fontaine, Danielle M; Branchini, Bruce R; Maye, Mathew M

2016-02-23

We describe the necessary design criteria to create highly efficient energy transfer conjugates containing luciferase enzymes derived from Photinus pyralis (Ppy) and semiconductor quantum rods (QRs) with rod-in-rod (r/r) microstructure. By fine-tuning the synthetic conditions, CdSe/CdS r/r-QRs were prepared with two different emission colors and three different aspect ratios (l/w) each. These were hybridized with blue, green, and red emitting Ppy, leading to a number of new BRET nanoconjugates. Measurements of the emission BRET ratio (BR) indicate that the resulting energy transfer is highly dependent on QR energy accepting properties, which include absorption, quantum yield, and optical anisotropy, as well as its morphological and topological properties, such as aspect ratio and defect concentration. The highest BR was found using r/r-QRs with lower l/w that were conjugated with red Ppy, which may be activating one of the anisotropic CdSe core energy levels. The role QR surface defects play on Ppy binding, and energy transfer was studied by growth of gold nanoparticles at the defects, which indicated that each QR set has different sites. The Ppy binding at those sites is suggested by the observed BRET red-shift as a function of Ppy-to-QR loading (L), where the lowest L results in highest efficiency and furthest shift.

Energy levels of one-dimensional systems satisfying the minimal length uncertainty relation

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

Bernardo, Reginald Christian S., E-mail: rcbernardo@nip.upd.edu.ph; Esguerra, Jose Perico H., E-mail: jesguerra@nip.upd.edu.ph

2016-10-15

The standard approach to calculating the energy levels for quantum systems satisfying the minimal length uncertainty relation is to solve an eigenvalue problem involving a fourth- or higher-order differential equation in quasiposition space. It is shown that the problem can be reformulated so that the energy levels of these systems can be obtained by solving only a second-order quasiposition eigenvalue equation. Through this formulation the energy levels are calculated for the following potentials: particle in a box, harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well. For the particle in a box, the second-order quasiposition eigenvalue equation is a second-ordermore » differential equation with constant coefficients. For the harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well, a method that involves using Wronskians has been used to solve the second-order quasiposition eigenvalue equation. It is observed for all of these quantum systems that the introduction of a nonzero minimal length uncertainty induces a positive shift in the energy levels. It is shown that the calculation of energy levels in systems satisfying the minimal length uncertainty relation is not limited to a small number of problems like particle in a box and the harmonic oscillator but can be extended to a wider class of problems involving potentials such as the Pöschl–Teller and Gaussian wells.« less

S-Matrix to potential inversion of low-energy α-12C phase shifts

NASA Astrophysics Data System (ADS)

Cooper, S. G.; Mackintosh, R. S.

1990-10-01

The IP S-matrix to potential inversion procedure is applied to phase shifts for selected partial waves over a range of energies below the inelastic threshold for α-12C scattering. The phase shifts were determined by Plaga et al. Potentials found by Buck and Rubio to fit the low-energy alpha cluster resonances need only an increased attraction in the surface to accurately reproduce the phase-shift behaviour. Substantial differences between the potentials for odd and even partial waves are necessary. The surface tail of the potential is postulated to be a threshold effect.

Cycom 977-2 Composite Material: Impact Test Results

NASA Technical Reports Server (NTRS)

Engel, Carl D.; Herald, Stephen; Watkins, Casey

2005-01-01

The reaction frequency data from 13A testing by MSFC and WSTF appear well behaved for the sample number used by each and exhibit the same type of energy level dependency. The reaction frequency shift in energy level is unexplained at this time. All the 13A data suggest that only a small amount of material is consumed when reactions take place. At ambient pressure, most of not all reactions are quenched as indicated by the small mass loss. As test pressure is increased in LOX using 13B results. Cycom does not support initiation of reactions or propagations of reactions in GOX at 100 psis based on tests at MSFC and WSTF at 72 ft-lb impact energy. No batch effect was identified in LOX or GOX.

Nuclear field shift in natural environments

NASA Astrophysics Data System (ADS)

Moynier, Frédéric; Fujii, Toshiyuki; Brennecka, Gregory A.; Nielsen, Sune G.

2013-03-01

The nuclear field shift (NFS) is an isotope shift in atomic energy levels caused by a combination of differences in nuclear size and shape and electron densities at the nucleus. The effect of NFS in isotope fractionation was theoretically established by Bigeleisen in 1996 [Bigeleisen J. (1996) J. Am. Chem. Soc. 118:3676-3680] and has been analytically measured in laboratory chemical exchange reactions. More recently, some isotopic variations of heavy elements (Hg, Tl, U) measured in natural systems as well as isotopic anomalies measured for lower-mass elements in meteorites have been attributed to the NFS effect. These isotopic variations open up new and exciting fields of investigations in Earth sciences. In this paper, we review the different natural systems in which NFS has been proposed to be the origin of isotopic variations.

Selective and context-dependent effects of chemical stress across trophic levels at the basis of marine food webs.

PubMed

Mensens, Christoph; De Laender, Frederik; Janssen, Colin R; Rivera, Frances Camille; Sabbe, Koen; De Troch, Marleen

2018-04-26

Human activities increasingly impact the functioning of marine food webs, but anthropogenic stressors are seldom included in ecological study designs. Diet quality, as distinct from just diet quantity, has moreover rarely been highlighted in food web studies in a stress context. We measured the effects of metal and pesticide stress (copper and atrazine) on the contribution of a benthic intertidal diatom community to two processes that are key to the functioning of intertidal systems: biomass (diet quantity) and lipid (diet quality) production. We then examined if stressors affected diatom functioning by selectively targeting the species contributing most to functioning (selective stress effects) or by changing the species' functional contribution (context-dependent effects). Finally, we tested if stress-induced changes in diet quality altered the energy flow to the diatoms' main grazers (harpacticoid copepods). Diatom diet quantity was reduced by metal stress but not by low pesticide levels due to the presence of an atrazine-tolerant, mixotrophic species. Selective effects of the pesticide reduced diatom diet quality by 60% and 75% at low and high pesticide levels respectively, by shifting diatom community structure from dominance by lipid-rich species toward dominance by an atrazine-tolerant, but lipid-poor, species. Context-dependent effects did not affect individual diatom lipid content at low levels of both stressors, but caused diatoms to lose 40% of their lipids at high copper stress. Stress-induced changes in diet quality predicted the energy flow from the diatoms to their copepod consumers, which lost half of their lipids when feeding on diatoms grown under low and high pesticide and high metal stress. Selective pesticide effects were a more important threat for trophic energy transfer than context-dependent effects of both stressors, with shifts in diatom community structure affecting the energy flow to their copepod grazers at stress levels where no changes in diatom lipid content were detected. © 2018 by the Ecological Society of America.

Probing the Energy Level Alignment and the Correlation with Open-Circuit Voltage in Solution-Processed Polymeric Bulk Heterojunction Photovoltaic Devices.

PubMed

Yang, Qing-Dan; Li, Ho-Wa; Cheng, Yuanhang; Guan, Zhiqiang; Liu, Taili; Ng, Tsz-Wai; Lee, Chun-Sing; Tsang, Sai-Wing

2016-03-23

Energy level alignment at the organic donor and acceptor interface is a key to determine the photovoltaic performance in organic solar cells, but direct probing of such energy alignment is still challenging especially for solution-processed bulk heterojunction (BHJ) thin films. Here we report a systematic investigation on probing the energy level alignment with different approaches in five commonly used polymer:[6,6]-phenyl-C71-butyric acid methyl ester (PCBM) BHJ systems. We find that by tuning the weight ratio of polymer to PCBM the electronic features from both polymer and PCBM can be obtained by photoemission spectroscopy. Using this approach, we find that some of the BHJ blends simply follow vacuum level alignment, but others show strong energy level shifting as a result of Fermi level pinning. Independently, by measuring the temperature-dependent open-circuit voltage (VOC), we find that the effective energy gap (Eeff), the energy difference between the highest occupied molecular orbital of the polymer donor (EHOMO-D) and lowest unoccupied molecular orbital of the PCBM acceptor (ELUMO-A), obtained by photoemission spectroscopy in all polymer:PCBM blends has an excellent agreement with the extrapolated VOC at 0 K. Consequently, the photovoltage loss of various organic BHJ photovoltaic devices at room temperature is in a range of 0.3-0.6 V. It is believed that the demonstrated direct measurement approach of the energy level alignment in solution-processed organic BHJ will bring deeper insight into the origin of the VOC and the corresponding photovoltage loss mechanism in organic photovoltaic cells.

Higher-Order Binding Corrections to the Lamb Shift

NASA Astrophysics Data System (ADS)

Pachucki, K.

1993-08-01

In this work a new analytical method for calculating the one-loop self-energy correction to the Lamb shift is presented in detail. The technique relies on division into the low and the high energy parts. The low energy part is calculated using the multipole expansion and the high energy part is calculated by expanding the Dirac-Coulomb propagator in powers of the Coulomb field. The obtained results are in agreement with those previously known, but are more accurate. A new theoretical value of the Lamb shift is also given.

Reconsidering Dark Matter

NASA Astrophysics Data System (ADS)

Aisenberg, Sol

2012-02-01

There is a difference between (a) distances of remote standard candles, SN Type Ia, and (b) distances based upon their red shifts. It was believed that these galaxies had accelerated and used Dark Energy. There are 2 assumptions not supported by observations. The first is that the red shifts for remote galaxies are due to the Doppler Effect associated with receding velocity. Hubble only observed red shifts as a function of distances of known stars, and never measured receding velocities. He suggested the Doppler Effect as a cause, but expressed doubt about the suggestion. There are other causes for a red shift - gravity red shift of light from the sun, and loss of photon energy by gravity interaction of photons with dust and gas in interstellar space. The second assumption is that Hubble's linear relationship between the observed red shift and the distance will be valid at very large distances. Increasing red shift corresponds to a decrease of photon energy towards zero, and cannot be used for very remote stars - where the photon energy approaches zero and the red shift dependence becomes nonlinear and asymptotic to a constant value. This predicts the difference between the galaxy distances and the distances determined from their observed red shifts. The recent Nobel Prize (to Schmidt, Reis, and Perlmutter) needs reexamination. Two basic assumptions that are the foundation of their work may not be accurate. Details are in my earlier essays in ``The Misunderstood Universe'', 2009. .

Electron transport in high aspect ratio semiconductor nanowires and metal-semiconductor interfaces

NASA Astrophysics Data System (ADS)

Sun, Zhuting

We are facing variability problems for modern semiconductor transistors due to the fact that the performances of nominally identical devices in the scale of 10 100 nm could be dramatically different attributed to the small manufacturing variations. Different doping strategies give statistical variations in the number of dopant atom density ND in the channel. The material size gives variations in wire diameter dW. And the immediate environment of the material leads to an additional level of variability. E.g. vacuum-semiconductor interface causes variations in surface state density Ds, metal-semiconductor interface causes variations in Schottky barrier and dielectric semiconductor interface induces dielectric confinement at small scales. To approach these variability problems, I choose Si-doped GaAs nanowires as an example. I investigate transport in Si-doped GaAs nanowire (NW) samples contacted by lithographically patterned Gold-Titanium films as function of temperature T. I find a drastically different temperature dependence between the wire resistance RW, which is relatively weak, and the zero bias resistance RC, which is strong. I show that the data are consistent with a model based on a sharp donor energy level slightly above the bottom of the semiconductor conduction band and develop a simple method for using transport measurements for estimates of the doping density after nanowire growth. I discuss the predictions of effective free carrier density n eff as function of the surface state density Ds and wire size dW. I also describe a correction to the widely used model of Schottky contacts that improves thermodynamic consistency of the Schottky tunnel barrier profile and show that the original theory may underestimate the barrier conductance under certain conditions. I also provide analytical calculations for shallow silicon dopant energy in GaAs crystals, and find the presence of dielectrics (dielectric screening) and free carriers (Coulomb screening) cause a reduction of ionization energy and shift the donor energy level ED upward, accompanying conduction band EC shift downward due to band gap narrowing for doped semiconductor material. The theoretical results are in a reasonable agreement with previous experimental data. I also find that when the material reduces to nanoscale, dielectric confinement and surface depletion compete with both Coulomb screening and dielectric screening that shift the donor level ED down towards the band gap. The calculation should be appropriate for all types of semiconductors and dopant species.

Energy Level Alignment of N-Doping Fullerenes and Fullerene Derivatives Using Air-Stable Dopant.

PubMed

Bao, Qinye; Liu, Xianjie; Braun, Slawomir; Li, Yanqing; Tang, Jianxin; Duan, Chungang; Fahlman, Mats

2017-10-11

Doping has been proved to be one of the powerful technologies to achieve significant improvement in the performance of organic electronic devices. Herein, we systematically map out the interface properties of solution-processed air-stable n-type (4-(1,3-dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)phenyl) doping fullerenes and fullerene derivatives and establish a universal energy level alignment scheme for this class of n-doped system. At low doping levels at which the charge-transfer doping induces mainly bound charges, the energy level alignment of the n-doping organic semiconductor can be described by combining integer charger transfer-induced shifts with a so-called double-dipole step. At high doping levels, significant densities of free charges are generated and the charge flows between the organic film and the conducting electrodes equilibrating the Fermi level in a classic "depletion layer" scheme. Moreover, we demonstrate that the model holds for both n- and p-doping of π-backbone molecules and polymers. With the results, we provide wide guidance for identifying the application of the current organic n-type doping technology in organic electronics.

Origin of the energy level alignment at organic/organic interfaces: The role of structural defects

NASA Astrophysics Data System (ADS)

Bussolotti, Fabio; Yang, Jinpeng; Hinderhofer, Alexander; Huang, Yuli; Chen, Wei; Kera, Satoshi; Wee, Andrew T. S.; Ueno, Nobuo

2014-03-01

In this paper, the electronic properties of as-deposited and N2-exposedCuPc/F16CuPc interface, a prototype system for organic photovoltaic applications, are investigated by using ultralow background, high-sensitivity photoemission spectroscopy. It is found that (i) N2 exposure significantly modifies the energy level alignment (ELA) at the interface between CuPc and F16CuPc layer and (ii) the direction of the N2-induced energy level shift of the CuPc depends on the position of the Fermi level (EF) in the CuPc highest occupied molecular orbital-lowest unoccupied molecular orbital gap of the as-deposited film. These observations are related to the changes in the density of gap states (DOGS) produced by structural imperfections in the molecular packing geometry, as introduced by the N2 penetration into the CuPc layer. This result demonstrates the key role of structure-induced DOGS in controlling the ELA at organic/organic interfaces.

Energy Levels and Co-evolution of Product Innovation in Supply Chain Clusters

NASA Astrophysics Data System (ADS)

Ji, Guojun

In the last decade supply chain clusters phenomenon has emerged as a new approach in product innovation studies. This article makes three contributions to the approach by addressing some open issues. The first contribution is to explicitly incorporate the energy levels in the analysis. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. The second contribution is to suggest an analytical distinction between different evolution method, actors involved in them, and the institutions which guide actor's perceptions and activities. Thirdly, the article opens up the black box of institutions, making them an integral part of supply chain. The article provides a coherent conceptual multi-level perspective, using insights from sociology, institutional theory and innovation studies. The perspective is particularly useful to analyze long-term dynamics supply chain clusters phenomenon, shifts from one energy level to another and the co-evolution of product innovation.

Energy Structure and Energy Security under Climate Mitigation Scenarios in China

PubMed Central

Matsumoto, Ken’ichi

2015-01-01

This study investigates how energy structure and energy security in China will change in the future under climate mitigation policy scenarios using Representative Concentration Pathways in a computable general equilibrium model. The findings suggest that to reduce greenhouse gas emissions, China needs to shift its energy structure from fossil fuel dominance to renewables and nuclear. The lower the allowable emissions, the larger the shifts required. Among fossil fuels, coal use particularly must significantly decrease. Such structural shifts will improve energy self-sufficiency, thus enhancing energy security. Under the policy scenarios, energy-source diversity as measured by the Herfindahl Index improves until 2050, after which diversity declines because of high dependence on a specific energy source (nuclear and biomass). Overall, however, it is revealed that energy security improves along with progress in climate mitigation. These improvements will also contribute to the economy by reducing energy procurement risks. PMID:26660094

Madelung and Hubbard interactions in polaron band model of doped organic semiconductors

PubMed Central

Png, Rui-Qi; Ang, Mervin C.Y.; Teo, Meng-How; Choo, Kim-Kian; Tang, Cindy Guanyu; Belaineh, Dagmawi; Chua, Lay-Lay; Ho, Peter K.H.

2016-01-01

The standard polaron band model of doped organic semiconductors predicts that density-of-states shift into the π–π* gap to give a partially filled polaron band that pins the Fermi level. This picture neglects both Madelung and Hubbard interactions. Here we show using ultrahigh workfunction hole-doped model triarylamine–fluorene copolymers that Hubbard interaction strongly splits the singly-occupied molecular orbital from its empty counterpart, while Madelung (Coulomb) interactions with counter-anions and other carriers markedly shift energies of the frontier orbitals. These interactions lower the singly-occupied molecular orbital band below the valence band edge and give rise to an empty low-lying counterpart band. The Fermi level, and hence workfunction, is determined by conjunction of the bottom edge of this empty band and the top edge of the valence band. Calculations are consistent with the observed Fermi-level downshift with counter-anion size and the observed dependence of workfunction on doping level in the strongly doped regime. PMID:27582355

Determination of n-Type Doping Level in Single GaAs Nanowires by Cathodoluminescence.

PubMed

Chen, Hung-Ling; Himwas, Chalermchai; Scaccabarozzi, Andrea; Rale, Pierre; Oehler, Fabrice; Lemaître, Aristide; Lombez, Laurent; Guillemoles, Jean-François; Tchernycheva, Maria; Harmand, Jean-Christophe; Cattoni, Andrea; Collin, Stéphane

2017-11-08

We present an effective method of determining the doping level in n-type III-V semiconductors at the nanoscale. Low-temperature and room-temperature cathodoluminescence (CL) measurements are carried out on single Si-doped GaAs nanowires. The spectral shift to higher energy (Burstein-Moss shift) and the broadening of luminescence spectra are signatures of increased electron densities. They are compared to the CL spectra of calibrated Si-doped GaAs layers, whose doping levels are determined by Hall measurements. We apply the generalized Planck's law to fit the whole spectra, taking into account the electron occupation in the conduction band, the bandgap narrowing, and band tails. The electron Fermi levels are used to determine the free electron concentrations, and we infer nanowire doping of 6 × 10 17 to 1 × 10 18  cm -3 . These results show that cathodoluminescence provides a robust way to probe carrier concentrations in semiconductors with the possibility of mapping spatial inhomogeneities at the nanoscale.

Understanding the electronic structure of CdSe quantum dot-fullerene (C{sub 60}) hybrid nanostructure for photovoltaic applications

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

Sarkar, Sunandan; Rajbanshi, Biplab; Sarkar, Pranab, E-mail: pranab.sarkar@visva-bharati.ac.in

2014-09-21

By using the density-functional tight binding method, we studied the electronic structure of CdSe quantum dot(QD)-buckminsterfullerene (C{sub 60}) hybrid systems as a function of both the size of the QD and concentration of the fullerene molecule. Our calculation reveals that the lowest unoccupied molecular orbital energy level of the hybrid CdSeQD-C{sub 60} systems lies on the fullerene moiety, whereas the highest occupied molecular orbital (HOMO) energy level lies either on the QD or the fullerene depending on size of the CdSe QD. We explored the possibility of engineering the energy level alignment by varying the size of the CdSe QD.more » With increase in size of the QD, the HOMO level is shifted upward and crosses the HOMO level of the C{sub 60}-thiol molecule resulting transition from the type-I to type-II band energy alignment. The density of states and charge density plot support these types of band gap engineering of the CdSe-C{sub 60} hybrid systems. This type II band alignment indicates the possibility of application of this nanohybrid for photovoltaic purpose.« less

Analysis of Household Electricity Consumption Patterns and Economy of Water Heating Shifting and Saving Bulbs

NASA Astrophysics Data System (ADS)

Rosin, Argo; Moller, Taavi; Lehtla, Madis; Hoimoja, Hardi

2010-01-01

This article analyses household electricity consumption based on an object in Estonia. Energy consumption of workday and holiday by loads (including high and low tariff energy consumption) is discussed. The final part describes the evaluation of profitability of common investments of consumption shifting and replacing inefficient devices with more efficient ones. Additionally it describes shifting problems and shifting equipment profitability in real-time tariff system.

Pan Am gets big savings at no cost

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

Tanz, D.

Pan American World Airways' contract with an energy management control systems distributor enabled the company's terminal and maintenance facilities at JFK airport in New York to shift from housekeeping to major savings without additional cost. Energy savings from a pneumatic control system were split almost equally between Pan Am and Thomas S. Brown Associates (TSBA) Inc., and further savings are expected from a planned computer-controlled system. A full-time energy manager, able to give top priority to energy-consumption problems, was considered crucial to the program's success. Early efforts in light-level reduction and equipment scheduling required extensive persuasion and policing, but successfulmore » energy savings allowed the manager to progress to the more-extensive plants with TSBA.« less

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy

NASA Astrophysics Data System (ADS)

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-05-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy.

PubMed

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-01-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

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

NASA Astrophysics Data System (ADS)

Lin, C.; Reinholz, H.; Röpke, G.

2017-02-01

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

Semiclassical approach to atomic decoherence by gravitational waves

NASA Astrophysics Data System (ADS)

Quiñones, D. A.; Varcoe, B. T. H.

2018-01-01

A new heuristic model of interaction of an atomic system with a gravitational wave (GW) is proposed. In it, the GW alters the local electromagnetic field of the atomic nucleus, as perceived by the electron, changing the state of the system. The spectral decomposition of the wave function is calculated, from which the energy is obtained. The results suggest a shift in the difference of the atomic energy levels, which will induce a small detuning to a resonant transition. The detuning increases with the quantum numbers of the levels, making the effect more prominent for Rydberg states. We performed calculations on the Rabi oscillations of atomic transitions, estimating how they would vary as a result of the proposed effect.

Quantum chemical calculations of glycine glutaric acid

NASA Astrophysics Data System (ADS)

Arioǧlu, ćaǧla; Tamer, Ömer; Avci, Davut; Atalay, Yusuf

2017-02-01

Density functional theory (DFT) calculations of glycine glutaric acid were performed by using B3LYP levels with 6-311++G(d,p) basis set. The theoretical structural parameters such as bond lengths and bond angles are in a good agreement with the experimental values of the title compound. HOMO and LUMO energies were calculated, and the obtained energy gap shows that charge transfer occurs in the title compound. Vibrational frequencies were calculated and compare with experimental ones. 3D molecular surfaces of the title compound were simulated using the same level and basis set. Finally, the 13C and 1H NMR chemical shift values were calculated by the application of the gauge independent atomic orbital (GIAO) method.

Boron difluoride dibenzoylmethane derivatives: Electronic structure and luminescence

NASA Astrophysics Data System (ADS)

Tikhonov, Sergey A.; Vovna, Vitaliy I.; Osmushko, Ivan S.; Fedorenko, Elena V.; Mirochnik, Anatoliy G.

2018-01-01

Electronic structure and optical properties of boron difluoride dibenzoylmethanate and four of its derivatives have been studied by X-ray photoelectron spectroscopy, absorption and luminescence spectroscopy and quantum chemistry (DFT, TDDFT). The relative quantum luminescence yields have been revealed to correlate with charge transfers of HOMO-LUMO transitions, energy barriers of aromatic substituents rotation and the lifetime of excited states in the investigated complexes. The bathochromic shift of intensive bands in the optical spectra has been observed to occur when the functional groups are introduced into p-positions of phenyl cycles due to destabilizing HOMO levels. Calculated energy intervals between electronic levels correlate well with XPS spectra structure of valence and core electrons.

Exciton and core-level electron confinement effects in transparent ZnO thin films

PubMed Central

Mosquera, Adolfo A.; Horwat, David; Rashkovskiy, Alexandr; Kovalev, Anatoly; Miska, Patrice; Wainstein, Dmitry; Albella, Jose M.; Endrino, Jose L.

2013-01-01

The excitonic light emission of ZnO films have been investigated by means of photoluminescence measurements in ultraviolet-visible region. Exciton confinement effects have been observed in thin ZnO coatings with thickness below 20 nm. This is enhanced by a rise of the intensity and a blue shift of the photoluminescence peak after extraction of the adsorbed species upon annealing in air. It is found experimentally that the free exciton energy (determined by the photoluminescence peak) is inversely proportional to the square of the thickness while core-level binding energy is inversely proportional to the thickness. These findings correlate very well with the theory of kinetic and potential confinements.

Energy use in Poland, 1970--1991: Sectoral analysis and international comparison

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

Meyers, S.; Schipper, L.; Salay, J.

This report provides an analysis of how and why energy use has changed in Poland since the 1970s, with particular emphasis on changes since the country began its transition from a centrally planned to a market economy in 1989. The most important factors behind the large decline in Polish energy use in 1990 were a sharp fall in industrial output and a huge drop in residential coal use driven by higher prices. The structural shift away from heavy industry was slight. Key factors that worked to increase energy use were the rise in energy intensity in many heavy industries andmore » the shift toward more energy intensive modes of transport. The growth in private activities in 1991 was nearly sufficient to balance out continued decline in industrial energy use in that year. We compared energy use in Poland and the factors that shape it with similar elements in the West. We made a number of modifications to the Polish energy data to bring it closer to a Western energy accounting framework, and augmented these with a variety of estimates in order to construct a sufficiently detailed portrait of Polish energy use to allow comparison with Western data. Per capita energy use in Poland was not much below W. European levels despite Poland`s much lower GDP per capita. Poland has comparatively high energy intensities in manufacturing and residential space heating, and a large share of heavy industries in manufacturing output, all factors that contribute to higher energy use per capita. The structure of passenger and freight transportation and the energy intensity of automobiles contribute to lower energy use per capita in Poland than in Western Europe, but the patterns in Poland are moving closer to those that prevail in the West.« less

Understanding and controlling the rest potential of carbon nanotube-based supercapacitors for energy density enhancement

NASA Astrophysics Data System (ADS)

Yoo, Young-Eun; Park, Jinwoo; Kim, Woong

2018-03-01

We present a novel method for enhancing the energy density of an electrical double layer capacitor (EDLC). Surface modification of single-walled carbon nanotube (SWNT) electrodes significantly affects the rest potential (E0) of EDLCs; acid treatment and polyethyleneimine (PEI) coating of SWNTs shift E0 toward more positive and more negative values, respectively. Adjusting E0 towards the center of the electrolyte stability window can increase the cell voltage and hence the energy density. PEI coating on SWNTs increases the cell voltage from 0.8 V to 1.7 V in tetrabutylammonium perchlorate (TBAP)/tetrahydrofuran (THF) electrolyte, and from 2.5 V to 3.1 V in tetraethylammonium tetrafluoroborate (TEABF4)/3-cyanopropionic acid methyl ester (CPAME), respectively. Moreover, PEI-SWNT EDLCs exhibit excellent cycling stability (92% of capacitance retention over 10000 cycles). We attribute the shift in E0 to a change in the Fermi level of SWNTs owing to the surface charge modification. Injection of electrical charge into PEI-SWNTs consistently yielded similar trends and thus validated our hypothesis. Our results may help to push various electrolytes that have been overlooked so far to new frontiers for obtaining high energy-density supercapacitors.

Higher-order binding corrections to the Lamb shift

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

Pachucki, K.

1993-08-15

In this work a new analytical method for calculating the one-loop self-energy correction to the Lamb shift is presented in detail. The technique relies on division into the low and the high energy parts. The low energy part is calculated using the multipole expansion and the high energy part is calculated by expanding the Dirac-Coulomb propagator in powers of the Coulomb field. The obtained results are in agreement with those previously known, but are more accurate. A new theoretical value of the Lamb shift is also given. 47 refs., 2 figs., 1 tab.

Meals, snacks and food choices in Brazilian shift workers with high energy expenditure.

PubMed

de Assis, M A A; Nahas, M V; Bellisle, F; Kupek, E

2003-08-01

To describe the food intake of garbage collectors, who works in three shifts, in terms of meal and snack frequency, content, time distribution and the contribution of various popular foods to the total diet. Sixty-six Brazilian garbage collectors, who work in morning, afternoon, and night shift, participated in the present study. The quantitative methods used were a combination of one 24-h recall and two 24-h records during three nonconsecutive work days. The qualitative method used was the food-based classification of eating episodes model modified in order to define meals or snacks in three categories of events: meals with three food groups of high nutrient density (three HND meals), meals with two food groups of high nutrient density (two HND meals) and snacks, composed of only one food category of high nutrient density. The total number of eating events per day was significantly higher for night shift workers. Over 24-h, 'two HND meals' were the most common events and contributed the most energy, in all three shifts. Night shift workers ate more at dawn and less in the morning than other shifts. In all three shifts, meat was the most important food contributing to energy intake. Different work schedules did not affect the relative frequency of meal types and snacks or their contribution to daily energy intake, but affected the daily distribution of eating events, with a redistribution of intake from day to night in night shift workers.

The limits of applicability of the sound exposure level (SEL) metric to temporal threshold shifts (TTS) in beluga whales, Delphinapterus leucas.

PubMed

Popov, Vladimir V; Supin, Alexander Ya; Rozhnov, Viatcheslav V; Nechaev, Dmitry I; Sysueva, Evgenia V

2014-05-15

The influence of fatiguing sound level and duration on post-exposure temporary threshold shift (TTS) was investigated in two beluga whales (Delphinapterus leucas). The fatiguing sound was half-octave noise with a center frequency of 22.5 kHz. TTS was measured at a test frequency of 32 kHz. Thresholds were measured by recording rhythmic evoked potentials (the envelope following response) to a test series of short (eight cycles) tone pips with a pip rate of 1000 s(-1). TTS increased approximately proportionally to the dB measure of both sound pressure (sound pressure level, SPL) and duration of the fatiguing noise, as a product of these two variables. In particular, when the noise parameters varied in a manner that maintained the product of squared sound pressure and time (sound exposure level, SEL, which is equivalent to the overall noise energy) at a constant level, TTS was not constant. Keeping SEL constant, the highest TTS appeared at an intermediate ratio of SPL to sound duration and decreased at both higher and lower ratios. Multiplication (SPL multiplied by log duration) better described the experimental data than an equal-energy (equal SEL) model. The use of SEL as a sole universal metric may result in an implausible assessment of the impact of a fatiguing sound on hearing thresholds in odontocetes, including under-evaluation of potential risks. © 2014. Published by The Company of Biologists Ltd.

Roles of safety climate and shift work on perceived injury risk: a multi-level analysis.

PubMed

Huang, Yueng-Hsiang; Chen, Jiu-Chiuan; DeArmond, Sarah; Cigularov, Konstantin; Chen, Peter Y

2007-11-01

This study evaluated the relationship between employees' work shift (i.e., day shift versus night shift) and perceptions of injury risk, and how the relationship is affected by company level safety climate and injury frequency. The results showed that night shift workers perceived a higher level of injury risk compared to day shift workers. Both company level safety climate and injury frequency played critical roles in predicting individual perceived work injury risk. Perception of injury risk of night shift workers was significantly lower when they perceived high-level rather than low-level safety climate. However, this pattern was not noticeable for day shift workers. These findings highlighted the importance of considering company level factors when attempting to understand the differences between day shift and night shift work on an individual's perception of injury risk.

Enlightening the ultrahigh electrical conductivities of doped double-wall carbon nanotube fibers by Raman spectroscopy and first-principles calculations.

PubMed

Tristant, Damien; Zubair, Ahmed; Puech, Pascal; Neumayer, Frédéric; Moyano, Sébastien; Headrick, Robert J; Tsentalovich, Dmitri E; Young, Colin C; Gerber, Iann C; Pasquali, Matteo; Kono, Junichiro; Leotin, Jean

2016-12-01

Highly aligned, packed, and doped carbon nanotube (CNT) fibers with electrical conductivities approaching that of copper have recently become available. These fibers are promising for high-power electrical applications that require light-weight, high current-carrying capacity cables. However, a microscopic understanding of how doping affects the electrical conductance of such CNT fibers in a quantitative manner has been lacking. Here, we performed Raman spectroscopy measurements combined with first-principles calculations to determine the position of the average Fermi energy and to obtain the temperature of chlorosulfonic-acid-doped double-wall CNT fibers under high current. Due to the unique way in which double-wall CNT Raman spectra depend on doping, it is possible to use Raman data to determine the doping level quantitatively. The correspondence between the Fermi level shift and the carbon charge transfer is derived from a tight-binding model and validated by several calculations. For the doped fiber, we were able to associate an average Fermi energy shift of ∼-0.7 eV with a conductance increase by a factor of ∼5. Furthermore, since current induces heating, local temperature determination is possible. Through the Stokes-to-anti-Stokes intensity ratio of the G-band peaks, we estimated a temperature rise at the fiber surface of ∼135 K at a current density of 2.27 × 10 8 A m -2 identical to that from the G-band shift, suggesting that thermalization between CNTs is well achieved.

Experimental whole-stream warming alters community size structure.

PubMed

Nelson, Daniel; Benstead, Jonathan P; Huryn, Alexander D; Cross, Wyatt F; Hood, James M; Johnson, Philip W; Junker, James R; Gíslason, Gísli M; Ólafsson, Jón S

2017-07-01

How ecological communities respond to predicted increases in temperature will determine the extent to which Earth's biodiversity and ecosystem functioning can be maintained into a warmer future. Warming is predicted to alter the structure of natural communities, but robust tests of such predictions require appropriate large-scale manipulations of intact, natural habitat that is open to dispersal processes via exchange with regional species pools. Here, we report results of a two-year whole-stream warming experiment that shifted invertebrate assemblage structure via unanticipated mechanisms, while still conforming to community-level metabolic theory. While warming by 3.8 °C decreased invertebrate abundance in the experimental stream by 60% relative to a reference stream, total invertebrate biomass was unchanged. Associated shifts in invertebrate assemblage structure were driven by the arrival of new taxa and a higher proportion of large, warm-adapted species (i.e., snails and predatory dipterans) relative to small-bodied, cold-adapted taxa (e.g., chironomids and oligochaetes). Experimental warming consequently shifted assemblage size spectra in ways that were unexpected, but consistent with thermal optima of taxa in the regional species pool. Higher temperatures increased community-level energy demand, which was presumably satisfied by higher primary production after warming. Our experiment demonstrates how warming reassembles communities within the constraints of energy supply via regional exchange of species that differ in thermal physiological traits. Similar responses will likely mediate impacts of anthropogenic warming on biodiversity and ecosystem function across all ecological communities. © 2016 John Wiley & Sons Ltd.

Effects of emission layer doping on the spatial distribution of charge and host recombination rate density in organic light emitting devices: A numerical study

NASA Astrophysics Data System (ADS)

Li, Yanli; Zhou, Maoqing; Zheng, Tingcai; Yao, Bo; Peng, Yingquan

2013-12-01

Based on drift-diffusion theory, a numerical model of the doping of a single energy level trap in the emission layer of an organic light emitting device (OLED) was developed, and the effects of doping of this single energy level trap on the distribution of the charge density, the recombination rate density, and the electric field in single- and double-layer OLEDs were studied numerically. The results show that by doping the n-type (p-type) emission layer with single energy electron (hole) traps, the distribution of the recombination rate density can be tuned and shifted, which is useful for improvement of the device performance by reduced electrode quenching or for realization of desirable special functions, e.g., emission spectrum tuning in multiple dye-doped white OLEDs.

Lifetimes of $sup 55$Co excited levels

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

Neal, G.F.; Chagnon, P.R.

1976-02-01

Gamma-rays deexciting $sup 55$CO levels have been studied in coincidence with deuterons detected in a particle telescope, in the $sup 54$Fe($sup 3$He,d$gamma$)$sup 55$Co reaction. Excitation energies, relative $gamma$-ray intensities, and Doppler-shift attenuations of 12 levels have been measured. Mean lifetimes and transition strengths are reported. The Doppler-shifted line shape of the 2164$Yields$0-keV transition has been analyzed and has been found consistent with the assumption of a single level. Lifetimes of selected levels are: 2164 keV, 125$sup +25$/sub -//sub 2//sub 0/ fs; 3301 keV, 50$sup +20$/sub -// sub 1//sub 5/ fs; 3322 keV, 45$sup +15$/sub -//sub 1//sub 0/ fs; 3641 keV,more » 300$sup +150$/sub -//sub 1//sub 0//sub 0/ fs; 4163 keV, 30$sup +15$/sub -//sub 1// sub 0/ fs; 4714 keV, 300$sup +200$/sub -//sub 1//sub 5//sub 0/ fs; 4719 keV, <30 fs; and 5172 keV, 10$sup +10$/sub -//sub 5/ fs. (AIP)« less

Autotrophic and heterotrophic nitrification-anoxic denitrification dominated the anoxic/oxic sewage treatment process during optimization for higher loading rate and energy savings.

PubMed

Zhang, Xueyu; Zheng, Shaokui; Zhang, Hangyu; Duan, Shoupeng

2018-04-30

This study clarified the dominant nitrogen (N)-transformation pathway and the key ammonia-oxidizing microbial species at three loading levels during optimization of the anoxic/oxic (A/O) process for sewage treatment. Comprehensive N-transformation activity analysis showed that ammonia oxidization was performed predominantly by aerobic chemolithotrophic and heterotrophic ammonia oxidization, whereas N 2 production was performed primarily by anoxic denitrification in the anoxic unit. The abundances of ammonia-oxidizing bacteria (AOB), nitrite-oxidizing bacteria, and anaerobic AOB in activated sludge reflected their activities on the basis of high-throughput sequencing data. AOB amoA gene clone libraries revealed that the predominant AOB species in sludge samples shifted from Nitrosomonas europaea (61% at the normal loading level) to Nitrosomonas oligotropha (58% and 81% at the two higher loading levels). Following isolation and sequencing, the predominant culturable heterotrophic AOB in sludge shifted from Agrobacterium tumefaciens (42% at the normal loading level) to Acinetobacter johnsonii (52% at the highest loading level). Copyright © 2018 Elsevier Ltd. All rights reserved.

Reconstructing the metric of the local Universe from number counts observations

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

Vallejo, Sergio Andres; Romano, Antonio Enea, E-mail: antonio.enea.romano@cern.ch

Number counts observations available with new surveys such as the Euclid mission will be an important source of information about the metric of the Universe. We compute the low red-shift expansion for the energy density and the density contrast using an exact spherically symmetric solution in presence of a cosmological constant. At low red-shift the expansion is more precise than linear perturbation theory prediction. We then use the local expansion to reconstruct the metric from the monopole of the density contrast. We test the inversion method using numerical calculations and find a good agreement within the regime of validity ofmore » the red-shift expansion. The method could be applied to observational data to reconstruct the metric of the local Universe with a level of precision higher than the one achievable using perturbation theory.« less

On the Lamb shift in neutral muonic helium

NASA Astrophysics Data System (ADS)

Amusia, Miron; Karshenboim, Savely; Ivanov, Vladimir

2015-05-01

The neutral muonic helium is an exotic atomic system consisting of an electron, muon and a nucleus. We consider it as a hydrogen-like atom with a compound nucleus that is also hydrogen-like system. There are a number of corrections to the Bohr energy levels, which all can be treated as contributions of generic hydrogen-like theory. While the form of those contributions is the same for all hydrogen-like atoms, their relative numerical importance differs from an atom to an atom. Here, the leading contribution to the electronic Lamb shift in the neutral muonic helium is found in a close analytic form together with the most important corrections. We believe that the Lamb shift in the neutral muonic hydrogen is measurable, at least through a measurement of the electronic 1 s - 2 s transition. We present a theoretical prediction for the 1 s - 2 s transitions with the uncertainty of 2 ppm (4 GHz), as well as for the 2 s - 2 p Lamb shift with the uncertainty of 0.6 GHz.

ρ resonance from the I = 1 ππ potential in lattice QCD

NASA Astrophysics Data System (ADS)

Kawai, Daisuke

2018-03-01

We calculate the phase shift for the I = 1 ππ scattering in 2+1 flavor lattice QCD at mπ = 410 MeV, using all-to-all propagators with the LapH smearing. We first investigate the sink operator independence of the I = 2 ππ scattering phase shift to estimate the systematics in the LapH smearing scheme in the HAL QCD method at mπ = 870 MeV. The difference in the scattering phase shift in this channel between the conventional point sink scheme and the smeared sink scheme is reasonably small as long as the next-toleading analysis is employed in the smeared sink scheme with larger smearing levels. We then extract the I = 1 ππ potential with the smeared sink operator, whose scattering phase shift shows a resonant behavior (ρ resonance). We also examine the pole of the S-matrix corresponding to the ρ resonance in the complex energy plane.

Manifestation of intra-atomic 5d6s-4f exchange coupling in photoexcited gadolinium

NASA Astrophysics Data System (ADS)

Zhang, G. P.; Jenkins, T.; Bennett, M.; Bai, Y. H.

2017-12-01

Intra-atomic exchange couplings (IECs) between 5d6s and 4f electrons are ubiquitous in rare-earth metals and play a critical role in spin dynamics. However, detecting them in real time domain has been difficult. Here we show the direct evidence of IEC between 5d6s and 4f electrons in gadolinium. Upon femtosecond laser excitation, 5d6s electrons are directly excited; their majority bands shift toward the Fermi level while their minority bands do the opposite. For the first time, our first-principles minority shift now agrees with the experiment quantitatively. Excited 5d6s electrons lower the exchange potential barrier for 4f electrons, so the 4f states are also shifted in energy, a prediction that can be tested experimentally. Although a significant number of 5d6s electrons, some several eV below the Fermi level, are excited out of the Fermi sea, there is no change in the 4f states, a clear manifestation of intra-atomic exchange coupling.

Deep centers in AlGaN-based light emitting diode structures

NASA Astrophysics Data System (ADS)

Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V.; Mil'vidskii, M. G.; Usikov, A. S.; Pushnyi, B. V.; Lundin, W. V.

1999-10-01

Deep traps were studied in GaN homojunction and AlGaN/GaN heterojunction light emitting diode (LED) p-i-n structures by means of deep levels transient spectroscopy (DLTS), admittance and electroluminescence (EL) spectra measurements. It is shown that, in homojunction LED structures, the EL spectra comes from recombination involving Mg acceptors in-diffusing into the active i-layer. This Mg in-diffusion is strongly suppressed in heterostructures with the upper p-type layer containing about 5% of Al. As a result the main peak in the EL spectra of heterostructures is shifted toward higher energy compared to homojunctions. Joint doping of the i-layer with Zn and Si allows to shift the main EL peak to longer wavelength. The dominant electron traps observed in the studied LED structures had ionization energies of 0.55 and 0.85 eV. The dominant hole traps had apparent ionization energies of 0.85 and 0.4 eV. The latter traps were shown to be metastable and it is argued that they could be at least in part responsible for the persistent photoconductivity observed in p-GaN.

X-ray excited Auger transitions of Pu compounds

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

Nelson, Art J., E-mail: nelson63@llnl.gov; Grant, William K.; Stanford, Jeff A.

2015-05-15

X-ray excited Pu core–valence–valence and core–core–valence Auger line-shapes were used in combination with the Pu 4f photoelectron peaks to characterize differences in the oxidation state and local electronic structure for Pu compounds. The evolution of the Pu 4f core-level chemical shift as a function of sputtering depth profiling and hydrogen exposure at ambient temperature was quantified. The combination of the core–valence–valence Auger peak energies with the associated chemical shift of the Pu 4f photoelectron line defines the Auger parameter and results in a reliable method for definitively determining oxidation states independent of binding energy calibration. Results show that PuO{sub 2},more » Pu{sub 2}O{sub 3}, PuH{sub 2.7}, and Pu have definitive Auger line-shapes. These data were used to produce a chemical state (Wagner) plot for select plutonium oxides. This Wagner plot allowed us to distinguish between the trivalent hydride and the trivalent oxide, which cannot be differentiated by the Pu 4f binding energy alone.« less

A dynamic agent-based analysis for the environmental impacts of conventional and novel book retailing.

PubMed

Xu, Ming; Allenby, Braden; Kim, Junbeum; Kahhat, Ramzy

2009-04-15

The dynamics of an e-commerce market and the associated environmental impacts from a bottom-up perspective using an agent-based model is explored. A conceptual meta-theory from psychology is adopted to form the behavioral rules of artificial consumers choosing different methods of buying a book, including conventional bookstores, e-commerce, and a proposed self-pick-up option. Given the energy and emissions savings that result from a shift to e-commerce from bookstore purchase, it appears that reductions in environmental impacts are relatively probable. Additionally, our results suggest that the shift to e-commerce is mainly due to the growth of Internet users, which ties energy and emissions savings to Internet penetration. Moreover, under any scenario, the energy and emissions savings will be provided by the introduction of the proposed self-pick-up option. Our model thus provides insights into market behaviors and related environmental impacts of the growing use of e-commerce systems at the retail level, and provides a basis for the development and implementation of more sustainable policies and practices.

Molecular structure activity on pharmaceutical applications of Phenacetin using spectroscopic investigation

NASA Astrophysics Data System (ADS)

Madanagopal, A.; Periandy, S.; Gayathri, P.; Ramalingam, S.; Xavier, S.

2017-01-01

The pharmaceutical compound; Phenacetin was investigated by analyzing FT-IR, FT-Raman and 1H &13C NMR spectra. The hybrid efficient computational calculations performed for computing physical and chemical parameters. The cause of pharmaceutical activity due to the substitutions; carboxylic, methyl and amine groups in appropriate positions on the pedestal compound was deeply investigated. Moreover, 13C NMR and 1H NMR chemical shifts correlated with TMS standard to explain the truth of compositional ratio of base and ligand groups. The bathochromic shift due to chromophores over the energy levels in UV-Visible region was strongly emphasized the Anti-inflammatory chemical properties. The chemical stability was pronounced by the strong kubo gap which showed the occurring of charge transformation within the molecule. The occurrence of the chemical reaction was feasibly interpreted by Gibbs free energy profile. The standard vibrational analysis stressed the active participation of composed ligand groups for the existence of the analgesic as well as antipyretic properties of the Phenacetin compound. The strong dipole interaction energy utilization for the transition among non-vanishing donor and acceptor for composition of the molecular structure was interpreted.

Band line-up determination at p- and n-type Al/4H-SiC Schottky interfaces using photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Kohlscheen, J.; Emirov, Y. N.; Beerbom, M. M.; Wolan, J. T.; Saddow, S. E.; Chung, G.; MacMillan, M. F.; Schlaf, R.

2003-09-01

The band lineup of p- and n-type 4H-SiC/Al interfaces was determined using x-ray photoemission spectroscopy (XPS). Al was deposited in situ on ex situ cleaned SiC substrates in several steps starting at 1.2 Å up to 238 Å nominal film thickness. Before growth and after each growth step, the sample surface was characterized in situ by XPS. The analysis of the spectral shifts indicated that during the initial deposition stages the Al films react with the ambient surface contamination layer present on the samples after insertion into vacuum. At higher coverage metallic Al clusters are formed. The band lineups were determined from the analysis of the core level peak shifts and the positions of the valence bands maxima (VBM) depending on the Al overlayer thickness. Shifts of the Si 2p and C 1s XPS core levels occurred to higher (lower) binding energy for the p-(n-)type substrates, which was attributed to the occurrence of band bending due to Fermi-level equilibration at the interface. The hole injection barrier at the p-type interface was determined to be 1.83±0.1 eV, while the n-type interface revealed an electron injection barrier of 0.98±0.1 eV. Due to the weak features in the SiC valence bands measured by XPS, the VBM positions were determined using the Si 2p peak positions. This procedure required the determination of the Si 2p-to-VBM binding energy difference (99.34 eV), which was obtained from additional measurements.

Multi-resonance frequency spin dependent charge pumping and spin dependent recombination - applied to the 4H-SiC/SiO2 interface

NASA Astrophysics Data System (ADS)

Anders, M. A.; Lenahan, P. M.; Lelis, A. J.

2017-12-01

We report on a new electrically detected magnetic resonance (EDMR) approach involving spin dependent charge pumping (SDCP) and spin dependent recombination (SDR) at high (K band, about 16 GHz) and ultra-low (360 and 85 MHz) magnetic resonance frequencies to investigate the dielectric/semiconductor interface in 4H-SiC metal-oxide-semiconductor field-effect transistors (MOSFETs). A comparison of SDCP and SDR allows for a comparison of deep level defects and defects with energy levels throughout most of the bandgap. Additionally, a comparison of high frequency and ultra-low frequency measurements allows for (1) the partial separation of spin-orbit coupling and hyperfine effects on magnetic resonance spectra, (2) the observation of otherwise forbidden half-field effects, which make EDMR, at least, in principle, quantitative, and (3) the observation of Breit-Rabi shifts in superhyperfine measurements. (Observation of the Breit-Rabi shift helps in both the assignment and the measurement of superhyperfine parameters.) We find that, as earlier work also indicates, the SiC silicon vacancy is the dominating defect in n-MOSFETs with as-grown oxides and that post-oxidation NO anneals significantly reduce their population. In addition, we provide strong evidence that NO anneals result in the presence of nitrogen very close to a large fraction of the silicon vacancies. The results indicate that the presence of nearby nitrogen significantly shifts the silicon vacancy energy levels. Our results also show that the introduction of nitrogen introduces a disorder at the interface. This nitrogen induced disorder may provide at least a partial explanation for the relatively modest improvement in mobility after the NO anneals. Finally, we compare the charge pumping and SDCP response as a function of gate amplitude and charge pumping frequency.

Modal shifts in short-haul passenger travel and the consequent energy impacts. [Intercity travel under 500 miles

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

Not Available

1980-03-01

A study was performed to evaluate the impacts of strategies to effect modal shifts in short-haul passenger travel (defined herein as intercity travel under 500 miles) from energy-intensive modes to those modes that are less energy-intensive. A series of individual strategies, ranging from incentives to the less energy-intensive modes (bus, rail) to penalties to the more energy-intensive modes (auto, air) was examined to determine energy saved and policy implications relative to strategy implementation. The most effective of the individual strategies were then combined in all permutations, and the analysis was repeated. As part of the analytical process, effects of factorsmore » other than energy (user cost and time, emissions, government subsidy, and travel fatailities) were examined in a benefit/cost analysis. Finally, energy savings, benefit/cost impacts, implementation considerations, and policy implications were evaluated to arrive at conclusions as to the effectiveness of the more-influential strategies and to the overall effectiveness of induced modal shifts. The principal conclusion of the study is that the maximum 1980 energy saving that might be realized by modal shifts, discounting the concurrent effects of demand suppression and improvement of mode efficiency, is approximately 83 x 10/sup 12/ Btu (46,500 bbl gasoline per day), 3.8% of the total projected 1980 energy consumption in the short-haul transportation sector and 0.23% of the total US petroleum use. It was also concluded that strategies to achieve these small savings by modal shifts would result in significant economic, social, and business disruptions.« less

Night shift work and hormone levels in women.

PubMed

Davis, Scott; Mirick, Dana K; Chen, Chu; Stanczyk, Frank Z

2012-04-01

Night shift work may disrupt the normal nocturnal rise in melatonin, resulting in increased breast cancer risk, possibly through increased reproductive hormone levels. We investigated whether night shift work is associated with decreased levels of urinary 6-sulfatoxymelatonin, the primary metabolite of melatonin, and increased urinary reproductive hormone levels. Participants were 172 night shift and 151 day shift-working nurses, aged 20-49 years, with regular menstrual cycles. Urine samples were collected throughout work and sleep periods and assayed for 6-sulfatoxymelatonin, luteinizing hormone (LH), follicle-stimulating hormone (FSH), and estrone conjugate (E1C). 6-Sulfatoxymelatonin levels were 62% lower and FSH and LH were 62% and 58% higher, respectively, in night shift-working women during daytime sleep than in day shift-working women during nighttime sleep (P ≤ 0.0001). Nighttime sleep on off-nights was associated with 42% lower 6-sulfatoxymelatonin levels among the night shift workers, relative to the day shift workers (P < 0.0001); no significant differences in LH or FSH were observed. 6-Sulfatoxymelatonin levels during night work were approximately 69% lower and FSH and LH were 35% and 38% higher, compared with day shift workers during nighttime sleep. No differences in E1C levels between night and day shift workers were observed. Within night shift workers, 6-sulfatoxymelatonin levels were lower and reproductive hormone levels were higher during daytime sleep and nighttime work, relative to nighttime sleep (P < 0.05). These results indicate that night shift workers have substantially reduced 6-sulfatoxymelatonin levels during night work and daytime sleep and that levels remain low even when a night shift worker sleeps at night. Shift work could be an important risk factor for many other cancers in addition to breast cancer. ©2012 AACR.

Enhanced nitrogen diffusion induced by atomic attrition

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

Ochoa, E.A.; Figueroa, C.A.; Czerwiec, T.

2006-06-19

The nitrogen diffusion in steel is enhanced by previous atomic attrition with low energy xenon ions. The noble gas bombardment generates nanoscale texture surfaces and stress in the material. The atomic attrition increases nitrogen diffusion at lower temperatures than the ones normally used in standard processes. The stress causes binding energy shifts of the Xe 3d{sub 5/2} electron core level. The heavy ion bombardment control of the texture and stress of the material surfaces may be applied to several plasma processes where diffusing species are involved.

Time-Resolved Hot Electron Transport in Electronic Devices

DTIC Science & Technology

1988-12-01

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

LED lighting efficacy: Status and directions

DOE PAGES

Morgan Pattison, Paul; Hansen, Monica; Tsao, Jeffrey Y.

2017-12-28

A monumental shift from conventional lighting technologies (incandescent, fluorescent, high intensity discharge) to LED lighting is currently transpiring. The primary driver for this shift has been energy and associated cost savings. LED lighting is now more efficacious than any of the conventional lighting technologies with room to still improve. Near term, phosphor converted LED packages have the potential for efficacy improvement from 160 lm/W to 255 lm/W. Longer term, color-mixed LED packages have the potential for efficacy levels conceivably as high as 330 lm/W, though reaching these performance levels requires breakthroughs in green and amber LED efficiency. LED package efficacymore » sets the upper limit to luminaire efficacy, with the luminaire containing its own efficacy loss channels. In this paper, based on analyses performed through the U.S. Department of Energy Solid State Lighting Program, various LED and luminaire loss channels are elucidated, and critical areas for improvement identified. Beyond massive energy savings, LED technology enables a host of new applications and added value not possible or economical with previous lighting technologies. These include connected lighting, lighting tailored for human physiological responses, horticultural lighting, and ecologically conscious lighting. Finally, none of these new applications would be viable if not for the high efficacies that have been achieved, and are themselves just the beginning of what LED lighting can do.« less

LED lighting efficacy: Status and directions

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

Morgan Pattison, Paul; Hansen, Monica; Tsao, Jeffrey Y.

A monumental shift from conventional lighting technologies (incandescent, fluorescent, high intensity discharge) to LED lighting is currently transpiring. The primary driver for this shift has been energy and associated cost savings. LED lighting is now more efficacious than any of the conventional lighting technologies with room to still improve. Near term, phosphor converted LED packages have the potential for efficacy improvement from 160 lm/W to 255 lm/W. Longer term, color-mixed LED packages have the potential for efficacy levels conceivably as high as 330 lm/W, though reaching these performance levels requires breakthroughs in green and amber LED efficiency. LED package efficacymore » sets the upper limit to luminaire efficacy, with the luminaire containing its own efficacy loss channels. In this paper, based on analyses performed through the U.S. Department of Energy Solid State Lighting Program, various LED and luminaire loss channels are elucidated, and critical areas for improvement identified. Beyond massive energy savings, LED technology enables a host of new applications and added value not possible or economical with previous lighting technologies. These include connected lighting, lighting tailored for human physiological responses, horticultural lighting, and ecologically conscious lighting. Finally, none of these new applications would be viable if not for the high efficacies that have been achieved, and are themselves just the beginning of what LED lighting can do.« less

The Demand Reduction Potential of Smart Appliances in U.S. Homes

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

Makhmalbaf, Atefe; Srivastava, Viraj; Parker, Graham B.

The widespread deployment of demand respond (DR) enabled home appliances is expected to have significant reduction in the demand of electricity during peak hours. The work documented in this paper focuses on estimating the energy shift resulting from the installation of DR enabled smart appliances in the U.S. This estimation is based on analyzing the market for smart appliances and calculating the total energy demand that can potentially be shifted by DR control in appliances. Appliance operation is examined by considering their sub components individually to identify their energy consumptions and savings resulting from interrupting and shifting their load, e.g.,more » by delaying the refrigerator defrost cycle. In addition to major residential appliances, residential pool pumps are also included in this study given their energy consumption profiles that make them favorable for DR applications. In the market analysis study documented in this paper, the U.S. Energy Information Administration's (EIA) Residential Energy Consumption Survey (RECS) and National Association of Home Builders (NAHB) databases are used to examine the expected life of an appliance, the number of appliances installed in homes constructed in 10 year intervals after 1940 and home owner income. Conclusions about the effectiveness of the smart appliances in reducing electrical demand have been drawn and a ranking of appliances in terms of their contribution to load shift is presented. E.g., it was concluded that DR enabled water heaters result in the maximum load shift; whereas, dishwashers have the highest user elasticity and hence the highest potential for load shifting through DR. This work is part of a larger effort to bring novel home energy management concepts and technologies to reduce energy consumption, reduce peak electricity demand, integrate renewables and storage technology, and change homeowner behavior to manage and consume less energy and potentially save consumer energy costs.« less

Gain Shift Corrections at Chi-Nu

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

Brown, Tristan Brooks; Devlin, Matthew James

Ambient conditions have the potential to cause changes in liquid scintillator detector gain that vary with time and temperature. These gain shifts can lead to poor resolution in both energy as well as pulse shape discrimination. In order to correct for these shifts in the Chi-Nu high energy array, a laser system has been developed for calibration of the pulse height signals.

Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.

PubMed

Dracínský, Martin; Kaminský, Jakub; Bour, Petr

2009-03-07

Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.

Poole-Frenkel effect on electrical characterization of Al-doped ZnO films deposited on p-type GaN

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

Huang, Bohr-Ran; Liao, Chung-Chi; Ke, Wen-Cheng, E-mail: wcke@saturn.yzu.edu.tw

2014-03-21

This paper presents the electrical properties of Al-doped ZnO (AZO) films directly grown on two types of p-type GaN thin films. The low-pressure p-GaN thin films (LP-p-GaN) exhibited structural properties of high-density edge-type threading dislocations (TDs) and compensated defects (i.e., nitrogen vacancy). Compared with high-pressure p-GaN thin films (HP-p-GaN), X-ray photoemission spectroscopy of Ga 3d core levels indicated that the surface Fermi-level shifted toward the higher binding-energy side by approximately 0.7 eV. The high-density edge-type TDs and compensated defects enabled surface Fermi-level shifting above the intrinsic Fermi-level, causing the surface of LP-p-GaN thin films to invert to n-type semiconductor. A highlymore » nonlinear increase in leakage current regarding reverse-bias voltage was observed for AZO/LP-p-GaN. The theoretical fits for the reverse-bias voltage region indicated that the field-assisted thermal ionization of carriers from defect associated traps, which is known as the Poole-Frenkel effect, dominated the I-V behavior of AZO/LP-p-GaN. The fitting result estimated the trap energy level at 0.62 eV below the conduction band edge. In addition, the optical band gap increased from 3.50 eV for as-deposited AZO films to 3.62 eV for 300 °C annealed AZO films because of the increased carrier concentration. The increasing Fermi-level of the 300 °C annealed AZO films enabled the carrier transport to move across the interface into the LP-p-GaN thin films without any thermal activated energy. Thus, the Ohmic behavior of AZO contact can be achieved directly on the low-pressure p-GaN films at room temperature.« less

Poole-Frenkel effect on electrical characterization of Al-doped ZnO films deposited on p-type GaN

NASA Astrophysics Data System (ADS)

Huang, Bohr-Ran; Liao, Chung-Chi; Ke, Wen-Cheng; Chang, Yuan-Ching; Huang, Hao-Ping; Chen, Nai-Chuan

2014-03-01

This paper presents the electrical properties of Al-doped ZnO (AZO) films directly grown on two types of p-type GaN thin films. The low-pressure p-GaN thin films (LP-p-GaN) exhibited structural properties of high-density edge-type threading dislocations (TDs) and compensated defects (i.e., nitrogen vacancy). Compared with high-pressure p-GaN thin films (HP-p-GaN), X-ray photoemission spectroscopy of Ga 3d core levels indicated that the surface Fermi-level shifted toward the higher binding-energy side by approximately 0.7 eV. The high-density edge-type TDs and compensated defects enabled surface Fermi-level shifting above the intrinsic Fermi-level, causing the surface of LP-p-GaN thin films to invert to n-type semiconductor. A highly nonlinear increase in leakage current regarding reverse-bias voltage was observed for AZO/LP-p-GaN. The theoretical fits for the reverse-bias voltage region indicated that the field-assisted thermal ionization of carriers from defect associated traps, which is known as the Poole-Frenkel effect, dominated the I-V behavior of AZO/LP-p-GaN. The fitting result estimated the trap energy level at 0.62 eV below the conduction band edge. In addition, the optical band gap increased from 3.50 eV for as-deposited AZO films to 3.62 eV for 300 °C annealed AZO films because of the increased carrier concentration. The increasing Fermi-level of the 300 °C annealed AZO films enabled the carrier transport to move across the interface into the LP-p-GaN thin films without any thermal activated energy. Thus, the Ohmic behavior of AZO contact can be achieved directly on the low-pressure p-GaN films at room temperature.

Energy Level Engineering of MoS2 by Transition-Metal Doping for Accelerating Hydrogen Evolution Reaction.

PubMed

Shi, Yi; Zhou, Yue; Yang, Dong-Rui; Xu, Wei-Xuan; Wang, Chen; Wang, Feng-Bin; Xu, Jing-Juan; Xia, Xing-Hua; Chen, Hong-Yuan

2017-11-01

Water-splitting devices for hydrogen generation through electrolysis (hydrogen evolution reaction, HER) hold great promise for clean energy. However, their practical application relies on the development of inexpensive and efficient catalysts to replace precious platinum catalysts. We previously reported that HER can be largely enhanced through finely tuning the energy level of molybdenum sulfide (MoS 2 ) by hot electron injection from plasmonic gold nanoparticles. Under this inspiration, herein, we propose a strategy to improve the HER performance of MoS 2 by engineering its energy level via direct transition-metal doping. We find that zinc-doped MoS 2 (Zn-MoS 2 ) exhibits superior electrochemical activity toward HER as evidenced by the positively shifted onset potential to -0.13 V vs RHE. A turnover of 15.44 s -1 at 300 mV overpotential is achieved, which by far exceeds the activity of MoS 2 catalysts reported. The large enhancement can be attributed to the synergistic effect of electronic effect (energy level matching) and morphological effect (rich active sites) via thermodynamic and kinetic acceleration, respectively. This design opens up further opportunities for improving electrocatalysts by incorporating promoters, which broadens the understanding toward the optimization of electrocatalytic activity of these unique materials.

Using the Moist Static Energy Budget to Understand Storm Track Shifts across a Range of Timescales

NASA Astrophysics Data System (ADS)

Barpanda, P.; Shaw, T.

2017-12-01

Storm tracks shift meridionally in response to forcing across a range of time scales. Here we formulate a moist static energy (MSE) framework for storm track position and use it to understand storm track shifts in response to seasonal insolation, El Niño minus La Niña conditions, and direct (increased CO2 over land) and indirect (increased sea surface temperature) effects of increased CO2. Two methods (linearized Taylor series and imposed MSE flux divergence) are developed to quantify storm track shifts and decompose them into contributions from net energy (MSE input to the atmosphere minus atmospheric storage) and MSE flux divergence by the mean meridional circulation and stationary eddies. Net energy is not a dominant contribution across the time scales considered. The stationary eddy contribution dominates the storm-track shift in response to seasonal insolation, El Niño minus La Niña conditions, and CO2 direct effect in the Northern Hemisphere, whereas the mean meridional circulation contribution dominates the shift in response to CO2 indirect effect during northern winter and in the Southern Hemisphere during May and October. Overall, the MSE framework shows the seasonal storm-track shift in the Northern Hemisphere is connected to the stationary eddy MSE flux evolution. Furthermore, the equatorward storm-track shift during northern winter in response to El Niño minus La Niña conditions involves a different regime than the poleward shift in response to increased CO2 even though the tropical upper troposphere warms in both cases.

Symmetry-adapted perturbation theory interaction energy decomposition for some noble gas complexes

NASA Astrophysics Data System (ADS)

Cukras, Janusz; Sadlej, Joanna

2008-06-01

This Letter contains a study of the interaction energy in HArF⋯N 2 and HArF⋯P 2 complexes. Symmetry-adapted perturbation theory (SAPT) has been applied to analyze the electrostatic, induction, dispersion and exchange contributions to the total interaction energy. The interaction energy has also been obtained by supermolecular method at the MP2, MP4, CCSD, CCSD(T) levels. The interaction energy for the studied complexes results from a partial cancelation of large attractive electrostatic, induction, dispersion terms by a strong repulsive exchange contribution. The induction and dispersion effects proved to be crucial in establishing the preference for the colinear HArF⋯N 2 and HArF⋯P 2 structures and shift direction of νHAr stretching vibrations.

Electric and magnetic field modulated energy dispersion, conductivity and optical response in double quantum wire with spin-orbit interactions

NASA Astrophysics Data System (ADS)

Karaaslan, Y.; Gisi, B.; Sakiroglu, S.; Kasapoglu, E.; Sari, H.; Sokmen, I.

2018-02-01

We study the influence of electric field on the electronic energy band structure, zero-temperature ballistic conductivity and optical properties of double quantum wire. System described by double-well anharmonic confinement potential is exposed to a perpendicular magnetic field and Rashba and Dresselhaus spin-orbit interactions. Numerical results show up that the combined effects of internal and external agents cause the formation of crossing, anticrossing, camel-back/anomaly structures and the lateral, downward/upward shifts in the energy dispersion. The anomalies in the energy subbands give rise to the oscillation patterns in the ballistic conductance, and the energy shifts bring about the shift in the peak positions of optical absorption coefficients and refractive index changes.

Assessing the Energy and Emissions Implications of Alternative Population Scenarios Using a State-Level Integrated Assessment Model

NASA Astrophysics Data System (ADS)

Shi, W.; Nolte, C. G.; Loughlin, D. H.; Ou, Y.; Smith, S. J.

2017-12-01

We use GCAM-USA to examine the sensitivity of energy demands and resulting pollutant emissions and health impacts to differing population projections. The population projections are based on future fertility, mortality, migration and education assumptions consistent with the five Shared Socioeconomic Pathways (SSPs) (Jones and O'Neill, 2016). By using a state-level integrated assessment model, we capture the energy and emissions implications of population changes. Additionally, we overlay heating degree days and cooling degree days calculated from climate change projections to assess the individual and combined impacts of population shifts and climate change. A unique aspect of this work is the explicit representation of important regulatory drivers, such as the Cross-State Air Pollution Rule and vehicle efficiency standards. Preliminary results indicate there are significant differences across population scenarios in both U.S. national and state-level emissions. In this presentation, we will examine the influence of underlying factors such as climate, population, and technology changes on emissions and environmental impacts at 2050.

A Semimetal Nanowire Rectifier: Balancing Quantum Confinement and Surface Electronegativity.

PubMed

Sanchez-Soares, Alfonso; Greer, James C

2016-12-14

For semimetal nanowires with diameters on the order of 10 nm, a semimetal-to-semiconductor transition is observed due to quantum confinement effects. Quantum confinement in a semimetal lifts the degeneracy of the conduction and valence bands in a "zero" gap semimetal or shifts energy levels with a "negative" overlap to form conduction and valence bands. For semimetal nanowires with diameters less than 10 nm, the band gap energy can be significantly larger than the thermal energy at room temperature resulting in a new class of semiconductors suitable for nanoelectronics. As a nanowire's diameter is reduced, its surface-to-volume ratio increases rapidly leading to an increased impact of surface chemistry on its electronic structure. Energy level shifts to states in the vicinity of the Fermi energy with varying surface electronegativity are shown to be comparable in magnitude to quantum confinement effects arising in nanowires with diameters of a few nanometer; these two effects can counteract one another leading to semimetallic behavior at nanowire cross sections at which confinement effects would otherwise dominate. Abruptly changing the surface terminating species along the length of a nanowire can lead to an abrupt change in the surface electronegativity. This can result in the formation of a semimetal-semiconductor junction within a monomaterial nanowire without impurity doping nor requiring the formation of a heterojunction. Using density functional theory in tandem with a Green's function approach to determine electronic structure and charge transport, respectively, current rectification is calculated for such a junction. Current rectification ratios of the order of 10 3 -10 5 are predicted at applied biases as low as 300 mV. It is concluded that rectification can be achieved at essentially molecular length scales with conventional biasing, while rivaling the performance of macroscopic semiconductor diodes.

Blue- and Red-Shifting Hydrogen Bonding: A Gas Phase FTIR and Ab Initio Study of RR'CO···DCCl3 and RR'S···DCCl3 Complexes.

PubMed

Behera, B; Das, Puspendu K

2018-05-10

Blue-shifting H-bonded (C-D···O) complexes between CDCl 3 and CH 3 HCO, (CH 3 ) 2 CO, and C 2 H 5 (CH 3 )CO, and red-shifting H-bonded (C-D···S) complexes between CDCl 3 with (CH 3 ) 2 S and (C 2 H 5 ) 2 S have been identified by Fourier transform infrared spectroscopy in the gas phase at room temperature. With increasing partial pressure of the components, a new band appears in the C-D stretching region of the vibrational spectra. The intensity of this band decreases with an increase in temperature at constant pressure, which provides the basis for identification of the H-bonded bands in the spectrum. The C-D stretching frequency of CDCl 3 is blue-shifted by +7.1, +4, and +3.2 cm -1 upon complexation with CH 3 HCO, (CH 3 ) 2 CO, and C 2 H 5 (CH 3 )CO, respectively, and red-shifted by -14 and -19.2 cm -1 upon complexation with (CH 3 ) 2 S and (C 2 H 5 ) 2 S, respectively. By using quantum chemical calculations at the MP2/6-311++G** level, we predict the geometry, electronic structural parameters, binding energy, and spectral shift of H-bonded complexes between CDCl 3 and two series of compounds named RCOR' (H 2 CO, CH 3 HCO, (CH 3 ) 2 CO, and C 2 H 5 (CH 3 )CO) and RSR' (H 2 S, CH 3 HS, (CH 3 ) 2 S, and (C 2 H 5 ) 2 S) series. The calculated and observed spectral shifts follow the same trends. With an increase in basicity of the H-bond acceptor, the C-D bond length increases, force constant decreases, and the frequency shifts to the red from the blue. The potential energy scans of the above complexes are done, which show that electrostatic attraction between electropositive D and electron-rich O/S causes bond elongation and red shift, and the electronic and nuclear repulsions lead to bond contraction and blue shifts. The dominance of the two opposing forces at the equilibrium geometry of the complex determines the nature of the shift, which changes both in magnitude and in direction with the basicity of the hydrogen-bond acceptor.

Investigation of energy transport in DIII-D high- β P EAST-demonstration discharges with the TGLF turbulent and NEO neoclassical transport models [Investigation of energy transport in DIII-D high- β P EAST-demonstration discharges with turbulent and neoclassical transport models

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

Pan, Chengkang; Staebler, Gary M.; Lao, Lang L.

Here, energy transport analyses of DIII-D high-β P EAST-demonstration discharges have been performed using the TGYRO transport package with TGLF turbulent and NEO neoclassical transport models under the OMFIT integrated modeling framework. Ion energy transport is shown to be dominated by neoclassical transport and ion temperature profiles predicted by TGYRO agree closely with the experimental measured profiles for these high-β P discharges. Ion energy transport is largely insensitive to reductions in the E × B flow shear stabilization. The Shafranov shift is shown to play a role in the suppression of the ion turbulent energy transport below the neoclassical level.more » Electron turbulent energy transport is under-predicted by TGLF and a significant shortfall in the electron energy transport over the whole core plasma is found with TGLF predictions for these high-β P discharges. TGYRO can successfully predict the experimental ion and electron temperature profiles by artificially increasing the saturated turbulence level for ETG driven modes used in TGLF.« less

Investigation of energy transport in DIII-D high- β P EAST-demonstration discharges with the TGLF turbulent and NEO neoclassical transport models [Investigation of energy transport in DIII-D high- β P EAST-demonstration discharges with turbulent and neoclassical transport models

DOE PAGES

Pan, Chengkang; Staebler, Gary M.; Lao, Lang L.; ...

2017-01-11

Here, energy transport analyses of DIII-D high-β P EAST-demonstration discharges have been performed using the TGYRO transport package with TGLF turbulent and NEO neoclassical transport models under the OMFIT integrated modeling framework. Ion energy transport is shown to be dominated by neoclassical transport and ion temperature profiles predicted by TGYRO agree closely with the experimental measured profiles for these high-β P discharges. Ion energy transport is largely insensitive to reductions in the E × B flow shear stabilization. The Shafranov shift is shown to play a role in the suppression of the ion turbulent energy transport below the neoclassical level.more » Electron turbulent energy transport is under-predicted by TGLF and a significant shortfall in the electron energy transport over the whole core plasma is found with TGLF predictions for these high-β P discharges. TGYRO can successfully predict the experimental ion and electron temperature profiles by artificially increasing the saturated turbulence level for ETG driven modes used in TGLF.« less

Influences on Dietary Choices during Day versus Night Shift in Shift Workers: A Mixed Methods Study.

PubMed

Bonnell, Emily K; Huggins, Catherine E; Huggins, Chris T; McCaffrey, Tracy A; Palermo, Claire; Bonham, Maxine P

2017-02-26

Shift work is associated with diet-related chronic conditions such as obesity and cardiovascular disease. This study aimed to explore factors influencing food choice and dietary intake in shift workers. A fixed mixed method study design was undertaken on a convenience sample of firefighters who continually work a rotating roster. Six focus groups ( n = 41) were conducted to establish factors affecting dietary intake whilst at work. Dietary intake was assessed using repeated 24 h dietary recalls ( n = 19). Interviews were audio recorded, transcribed verbatim, and interpreted using thematic analysis. Dietary data were entered into FoodWorks and analysed using Wilcoxon signed-rank test; p < 0.05 was considered significant. Thematic analysis highlighted four key themes influencing dietary intake: shift schedule; attitudes and decisions of co-workers; time and accessibility; and knowledge of the relationship between food and health. Participants reported consuming more discretionary foods and limited availability of healthy food choices on night shift. Energy intakes (kJ/day) did not differ between days that included a day or night shift but greater energy density (ED energy , kJ/g/day) of the diet was observed on night shift compared with day shift. This study has identified a number of dietary-specific shift-related factors that may contribute to an increase in unhealthy behaviours in a shift-working population. Given the increased risk of developing chronic diseases, organisational change to support workers in this environment is warranted.

Effects of hydrostatic pressure on the donor impurity in a cylindrical quantum dot with Morse confining potential

NASA Astrophysics Data System (ADS)

Hayrapetyan, David B.; Kotanjyan, Tigran V.; Tevosyan, Hovhannes Kh.; Kazaryan, Eduard M.

2016-12-01

The effects of hydrostatic pressure and size quantization on the binding energies of a hydrogen-like donor impurity in cylindrical GaAs quantum dot (QD) with Morse confining potential are studied using the variational method and effective-mass approximation. In the cylindrical QD, the effect of hydrostatic pressure on the binding energy of electron has been investigated and it has been found that the application of the hydrostatic pressure leads to the blue shift. The dependence of the absorption edge on geometrical parameters of cylindrical QD is obtained. Selection rules are revealed for transitions between levels with different quantum numbers. It is shown that for the radial quantum number, transitions are allowed between the levels with the same quantum numbers, and any transitions between different levels are allowed for the principal quantum number.

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

Marchenko, A. V.; Terukov, E. I.; Egorova, A. Yu.

Impurity iron atoms in vitreous arsenic-selenide As{sub 2}Se{sub 3} films modified by iron form one-electron donor centers with an ionization energy of 0.24 (3) eV (the energy is counted from the conduction-band bottom). The Fermi level is shifted with an increase in the iron concentration from the mid-gap to the donorlevel position of iron due to the filling of one-electron states of the acceptor type lying below the Fermi level. At an iron concentration of ≥3 at %, the electron-exchange process is observed between neutral and ionized iron centers resulting in a change both in the electron density and inmore » the tensor of the electric-field gradient at iron-atom nuclei with increasing temperature above 350 K.« less

NMR Mapping of Protein Conformational Landscapes using Coordinated Behavior of Chemical Shifts upon Ligand Binding

PubMed Central

Cembran, Alessandro; Kim, Jonggul; Gao, Jiali; Veglia, Gianluigi

2014-01-01

Proteins exist as an ensemble of conformers that are distributed on free energy landscapes resembling folding funnels. While the most stable conformers populate low energy basins, protein function is often carried out through low-populated conformational states that occupy high energy basins. Ligand binding shifts the populations of these states, changing the distribution of these conformers. Understanding how the equilibrium among the states is altered upon ligand binding, interaction with other binding partners, and/or mutations and post-translational modifications is of critical importance for explaining allosteric signaling in proteins. Here, we propose a statistical analysis of the chemical shifts (CONCISE, COordiNated ChemIcal Shifts bEhavior) for the interpretation of protein conformational equilibria following linear trajectories of NMR chemical shifts. CONCISE enables one to quantitatively measure the population shifts associated with ligand titrations and estimate the degree of collectiveness of the protein residues’ response to ligand binding, giving a concise view of the structural transitions. The combination of CONCISE with thermocalorimetric and kinetic data allows one to depict a protein’s approximate conformational energy landscape. We tested this method with the catalytic subunit of cAMP-dependent protein kinase A, a ubiquitous enzyme that undergoes conformational transitions upon both nucleotide and pseudo-substrate binding. When complemented with chemical shift covariance analysis (CHESCA), this new method offers both collective response and residue-specific correlations for ligand binding to proteins. PMID:24604024

Temperature-Dependent Energy Gap Shift and Thermally Activated Transition in Multilayer CdTe/ZnTe Quantum Dots.

PubMed

Man, Minh Tan; Lee, Hong Seok

2015-10-01

We investigated the influence of growth conditions on carrier dynamics in multilayer CdTe/ZnTe quantum dots (QDs) by monitoring the temperature dependence of the photoluminescence emission energy. The results were analyzed using the empirical Varshni and O'Donnell relations for temperature variation of the energy gap shift. Best fit values showed that the thermally activated transition between two different states occurs due to band low-temperature quenching with values separated by 5.0-6.5 meV. The addition of stack periods in multilayer CdTe/ZnTe QDs plays an important role in the energy gap shift, where the exciton binding energy is enhanced, and, conversely, the exciton-phonon coupling strength is suppressed with an average energy of 19.3-19.8 meV.

Study of the Vibrational Modes of Subsurface Oxygen on Al (111) Using Diode Laser Infrared Reflection-Absorption Spectroscopy.

DTIC Science & Technology

1987-10-15

apparent shift of this band to higher energy with increasing coverage, observed at lower resolution (but higher sensitivity) in electron energy loss...apparent shift of this band to higher energy with increasing coverage, observed at lower resolution (but higher sen- sitivity) in electron energy ...11 using high-resolution electron energy -loss spectroscopy (EELS), is especially intriguing. 02 dissociates on this surface to populate two types of

Correlated electron-nuclear dynamics in above-threshold multiphoton ionization of asymmetric molecule.

PubMed

Wang, Zhuo; Li, Min; Zhou, Yueming; Lan, Pengfei; Lu, Peixiang

2017-02-20

The partition of the photon energy into the subsystems of molecules determines many photon-induced chemical and physical dynamics in laser-molecule interactions. The electron-nuclear energy sharing from multiphoton ionization of molecules has been used to uncover the correlated dynamics of the electron and fragments. However, most previous studies focus on symmetric molecules. Here we study the electron-nuclear energy sharing in strong-field photoionization of HeH 2+ by solving the one-dimensional time-dependent Schrödinger equation (TDSE). Compared with symmetric molecules, the joint electron-nuclear energy spectrum (JES) of HeH 2+ reveals an anomalous energy shift at certain nuclear energies, while it disappears at higher and lower nuclear energies. Through tracing the time evolution of the wavepacket of bound states, we identify that this energy shift originates from the joint effect of the Stark shift, associated with the permanent dipole, and the Autler-Townes effect due to the coupling of the 2pσ and 2sσ states in strong fields. The energy shift in the JES appears at certain nuclear distances only when both Stark effect and Autler-Townes effect play important roles. We further demonstrate that the electron-nuclei energy sharing can be controlled by varying laser intensity for asymmetric molecules, providing alternative approaches to manipulate photochemical reactions for more complex molecules.

European Union energy policy integration: A case of European Commission policy entrepreneurship and increasing supranationalism.

PubMed

Maltby, Tomas

2013-04-01

Focusing on gas, this article explores the role of the European Commission in the process of European Union energy security policy development, and the extent to which the policy area is becoming increasingly supranational. Situating the article within the literature on agenda-setting and framing, it is argued that a policy window was opened as a result of: enlargement to include more energy import dependent states, a trend of increasing energy imports and prices, and gas supply disruptions. From the mid-2000s, the Commission contributed to a shift in political norms, successfully framing import dependency as a problem requiring an EU-level solution, based on the institution's pre-existing preferences for a diversified energy supply and internal energy market. Whilst Member States retain significant sovereignty, the Commission has achieved since 2006 creeping competencies in the internal, and to a lesser extent external, dimensions of EU energy policy.

European Union energy policy integration: A case of European Commission policy entrepreneurship and increasing supranationalism

PubMed Central

Maltby, Tomas

2013-01-01

Focusing on gas, this article explores the role of the European Commission in the process of European Union energy security policy development, and the extent to which the policy area is becoming increasingly supranational. Situating the article within the literature on agenda-setting and framing, it is argued that a policy window was opened as a result of: enlargement to include more energy import dependent states, a trend of increasing energy imports and prices, and gas supply disruptions. From the mid-2000s, the Commission contributed to a shift in political norms, successfully framing import dependency as a problem requiring an EU-level solution, based on the institution’s pre-existing preferences for a diversified energy supply and internal energy market. Whilst Member States retain significant sovereignty, the Commission has achieved since 2006 creeping competencies in the internal, and to a lesser extent external, dimensions of EU energy policy. PMID:24926115

Assessment of contribution of Australia's energy production to CO2 emissions and environmental degradation using statistical dynamic approach.

PubMed

Sarkodie, Samuel Asumadu; Strezov, Vladimir

2018-10-15

Energy production remains the major emitter of atmospheric emissions, thus, in accordance with Australia's Emissions Projections by 2030, this study analyzed the impact of Australia's energy portfolio on environmental degradation and CO 2 emissions using locally compiled data on disaggregate energy production, energy imports and exports spanning from 1974 to 2013. This study employed the fully modified ordinary least squares, dynamic ordinary least squares, and canonical cointegrating regression estimators; statistically inspired modification of partial least squares regression analysis with a subsequent sustainability sensitivity analysis. The validity of the environmental Kuznets curve hypothesis proposes a paradigm shift from energy-intensive and carbon-intensive industries to less-energy-intensive and green energy industries and its related services, leading to a structural change in the economy. Thus, decoupling energy services provide better interpretation of the role of the energy sector portfolio in environmental degradation and CO 2 emissions assessment. The sensitivity analysis revealed that nonrenewable energy production above 10% and energy imports above 5% will dampen the goals for the 2030 emission reduction target. Increasing the share of renewable energy penetration in the energy portfolio decreases the level of CO 2 emissions, while increasing the share of non-renewable energy sources in the energy mix increases the level of atmospheric emissions, thus increasing climate change and their impacts. Copyright © 2018 Elsevier B.V. All rights reserved.

Fermi Level shifting, Charge Transfer and Induced Magnetic Coupling at La0.7Ca0.3MnO3/LaNiO3 Interface

PubMed Central

Ning, Xingkun; Wang, Zhanjie; Zhang, Zhidong

2015-01-01

A large magnetic coupling has been observed at the La0.7Ca0.3MnO3/LaNiO3 (LCMO/LNO) interface. The x-ray photoelectron spectroscopy (XPS) study results show that Fermi level continuously shifted across the LCMO/LNO interface in the interface region. In addition, the charge transfer between Mn and Ni ions of the type Mn3+ − Ni3+ → Mn4+ − Ni2+ with the oxygen vacancies are observed in the interface region. The intrinsic interfacial charge transfer can give rise to itinerant electrons, which results in a “shoulder feature” observed at the low binding energy in the Mn 2p core level spectra. Meanwhile, the orbital reconstruction can be mapped according to the Fermi level position and the charge transfer mode. It can be considered that the ferromagnetic interaction between Ni2+ and Mn4+ gives rise to magnetic regions that pin the ferromagnetic LCMO and cause magnetic coupling at the LCMO/LNO interface. PMID:25676088

Interfacial Electronic Structures of Photodetectors Based on C8BTBT/Perovskite.

PubMed

Li, Lin; Tong, Sichao; Zhao, Yuan; Wang, Can; Wang, Shitan; Lyu, Lu; Huang, Yingbao; Huang, Han; Yang, Junliang; Niu, Dongmei; Liu, Xiaoliang; Gao, Yongli

2018-06-07

Comprehensive measurements of ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, X-ray diffraction, and atomic force microscopy are adopted to investigate the corelevance of energy level alignment, molecular orientation, and film growth of Au/C8BTBT/perovskite interfaces. A small energy offset of valence band maximum of 0.06 eV between perovskite and C8BTBT makes hole transportation feasible. About 0.65 eV upward shift of energy levels is observed with the deposition of the Au film on C8BTBT, which enhances hole transportation to the Au electrode. The observations from the interface analysis are supported by a prototype photodetector of Au (80 nm)/C8BTBT (20 nm)/perovskite (100 nm) that exhibits excellent performances whose responsivity can reach up to 2.65 A W -1 , 4 times higher than the best CH 3 NH 3 PbI 3 photodetectors.

Transition energy measurements in hydrogenlike and heliumlike ions strongly supporting bound-state QED calculations

NASA Astrophysics Data System (ADS)

Kubiček, K.; Mokler, P. H.; Mäckel, V.; Ullrich, J.; López-Urrutia, J. R. Crespo

2014-09-01

For the hydrogenlike Ar17+ ion, the 1s Lamb shift was absolutely determined with a 1.4% accuracy based on Lyman-α wavelength measurements that have negligible uncertainties from nuclear size effects. The result agrees with state-of-the-art quantum electrodynamics (QED) calculations, and demonstrates the suitability of Lyman-α transitions in highly charged ions as x-ray energy standards, accurate at the five parts-per-million level. For the heliumlike Ar16+ ion the transition energy for the 1s2p1P1→1s21S0 line was also absolutely determined on an even higher level of accuracy. Additionally, we present relative measurements of transitions in S15+,S14+, and Fe24+ ions. The data for the heliumlike S14+,Ar16+, and Fe24+ ions stringently confirm advanced bound-state QED predictions including screened QED terms that had recently been contested.

An ab initio study of some binary complexes containing methyl fluoride and difluoromethane: red-shifting and blue-shifting hydrogen bonds

NASA Astrophysics Data System (ADS)

Ramasami, Ponnadurai; Ford, Thomas A.

2018-07-01

The properties of a number of hydrogen-bonded complexes of methyl fluoride and difluoromethane with a range of hydrides of the first two rows of the periodic table have been computed using ab initio molecular orbital theory. The aim of this work was to identify possible examples of blue-shifting hydrogen-bonded species analogous to those formed between fluoroform and ammonia, water, phosphine and hydrogen sulphide, reported earlier. The calculations were carried out using the Gaussian-09 program, at the second-order level of Møller-Plesset perturbation theory, and with the aug-cc-pVTZ basis sets of Dunning. The properties studied include the molecular structures, the hydrogen bond energies and the vibrational spectra. The results have been interpreted with the aid of natural bond orbital theory and the quantum theory of atoms in molecules.

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

Chu, S.; Wang, K.; Layton, E.

In this paper we accomplish three goals. First, we present new nonperturbative results of complex quasi-energies (shifts and widths) for several low-lying excited states of atomic H in strong fields, using the {ital L}{sup 2} non-Hermitian Floquet matrix technique. Second, we present a new nonperturbative {ital L}{sup 2} technique for the treatment of ac Stark shifts of arbitrary excited states. We found that all the Rydberg states in weak fields are upshifted and closely follow the quadratic field dependence described by the ponderomotive potential {ital e}{sup 2}{ital F}{sup 2}/4{ital mgw}{sup 2}. Large deviation from the ponderomotive shift and intricate level-shiftmore » behaviors, however, occur in strong fields. Finally, we present a classical nonperturbative treatment of the electronic motion in intense laser fields. We show that the spectral analysis of classical trajectories can provide detailed insights regarding the mechanisms responsible for the multiple-harmonic generation recently observed in high-intensity experiments.« less

Can storage reduce electricity consumption? A general equation for the grid-wide efficiency impact of using cooling thermal energy storage for load shifting

NASA Astrophysics Data System (ADS)

Deetjen, Thomas A.; Reimers, Andrew S.; Webber, Michael E.

2018-02-01

This study estimates changes in grid-wide, energy consumption caused by load shifting via cooling thermal energy storage (CTES) in the building sector. It develops a general equation for relating generator fleet fuel consumption to building cooling demand as a function of ambient temperature, relative humidity, transmission and distribution current, and baseline power plant efficiency. The results present a graphical sensitivity analysis that can be used to estimate how shifting load from cooling demand to cooling storage could affect overall, grid-wide, energy consumption. In particular, because power plants, air conditioners and transmission systems all have higher efficiencies at cooler ambient temperatures, it is possible to identify operating conditions such that CTES increases system efficiency rather than decreasing it as is typical for conventional storage approaches. A case study of the Dallas-Fort Worth metro area in Texas, USA shows that using CTES to shift daytime cooling load to nighttime cooling storage can reduce annual, system-wide, primary fuel consumption by 17.6 MWh for each MWh of installed CTES capacity. The study concludes that, under the right circumstances, cooling thermal energy storage can reduce grid-wide energy consumption, challenging the perception of energy storage as a net energy consumer.

Transcriptome dynamics during the transition from anaerobic photosynthesis to aerobic respiration in Rhodobacter sphaeroides 2.4.1.

PubMed

Arai, Hiroyuki; Roh, Jung Hyeob; Kaplan, Samuel

2008-01-01

Rhodobacter sphaeroides 2.4.1 is a facultative photosynthetic anaerobe that grows by anoxygenic photosynthesis under anaerobic-light conditions. Changes in energy generation pathways under photosynthetic and aerobic respiratory conditions are primarily controlled by oxygen tensions. In this study, we performed time series microarray analyses to investigate transcriptome dynamics during the transition from anaerobic photosynthesis to aerobic respiration. Major changes in gene expression profiles occurred in the initial 15 min after the shift from anaerobic-light to aerobic-dark conditions, with changes continuing to occur up to 4 hours postshift. Those genes whose expression levels changed significantly during the time series were grouped into three major classes by clustering analysis. Class I contained genes, such as that for the aa3 cytochrome oxidase, whose expression levels increased after the shift. Class II contained genes, such as those for the photosynthetic apparatus and Calvin cycle enzymes, whose expression levels decreased after the shift. Class III contained genes whose expression levels temporarily increased during the time series. Many genes for metabolism and transport of carbohydrates or lipids were significantly induced early during the transition, suggesting that those endogenous compounds were initially utilized as carbon sources. Oxidation of those compounds might also be required for maintenance of redox homeostasis after exposure to oxygen. Genes for the repair of protein and sulfur groups and uptake of ferric iron were temporarily upregulated soon after the shift, suggesting they were involved in a response to oxidative stress. The flagellar-biosynthesis genes were expressed in a hierarchical manner at 15 to 60 min after the shift. Numerous transporters were induced at various time points, suggesting that the cellular composition went through significant changes during the transition from anaerobic photosynthesis to aerobic respiration. Analyses of these data make it clear that numerous regulatory activities come into play during the transition from one homeostatic state to another.

Engineering in the 21st century

NASA Technical Reports Server (NTRS)

Mccarthy, J. F., Jr.

1978-01-01

Reasonable evolutionary trends in federal outlays for aerospace research and development predict a continuing decline in real resources (1970 dollars) until the mid eighties, and a growth thereafter to the 1970 level by 2000, still well below the 1966 peak. Employment levels will parallel this trend with no shortage of available personnel foreseen. These trends characterize a maturing industry. Shifts in outlook toward the economic use of resources, rather than minimum risk at any cost, and toward missions aligned with societal needs and broad national goals will accompany these trends. These shifts in outlook will arise in part in academia, and will, in turn, influence engineering education. By 2000, space technology will have achieved major advances in the management of information, in space transportation, in space structures, and in energy. The economics of space systems must be the primary consideration if the space program foreseen for the 21st century is to become an actuality.

Exploring the core level shift origin of sulfur and thiolates on Pd(111) surfaces.

PubMed

Salvarezza, Roberto Carlos; Carro, Pilar

2015-10-07

Thiol molecules on planar metal surfaces are widely used for building sensing and electronic devices and also as capping agents to protect and to control the size and shape of nanoparticles. In the case of Pd the thiol molecules exhibit a complex behavior because C-S bond scission is possible, resulting in a significant amount of co-adsorbed S. Therefore identification of these species on Pd is a key point for many applications, a task that is usually achieved by XPS. Here we show, from DFT calculations, that the core level shift (CLS) of the S 2p binding energy (BE) of thiol and sulfur on different thiol-Pd(111) surface models strongly depends on the adsorbed or subsurface state of sulfur atoms. Our results reflect the complexity of S 2p BE behavior and contribute to understanding and reanalyzing the experimental data of thiolated Pd surfaces.

Negligible shift of 3Ag- potential in longer-chain carotenoids as revealed by a single persistent peak of 3Ag-→1Ag- stimulated emission followed by 3Ag-←1Ag- transient-absorption

NASA Astrophysics Data System (ADS)

Li, Chunyong; Miki, Takeshi; Kakitani, Yoshinori; Koyama, Yasushi; Nagae, Hiroyoshi

2007-12-01

Upon excitation of lycopene, anhydrorhodovibrin or spirilloxanthin to the 1Bu+(0) state, stimulated emission followed by transient-absorption was observed as a single peak with the 3Ag-(0) energy that had been determined by measurement of resonance-Raman excitation profiles. This observation was explained in terms of negligible shift of the 3Ag- potential, in reference to the 1Ag- potential, where only the 3Ag-(υ)→1Ag-(υ) emission and the 3Ag-(υ)←1Ag-(υ) absorption become allowed during the vibrational relaxation of υ = 2 → 1 → 0, starting from the 3Ag-(2) level generated by diabatic internal conversion from the 1Bu+(0) level, in anhydrorhodovibrin, for example.

Transport Barriers in Bootstrap Driven Tokamaks

NASA Astrophysics Data System (ADS)

Staebler, Gary

2017-10-01

Maximizing the bootstrap current in a tokamak, so that it drives a high fraction of the total current, reduces the external power required to drive current by other means. Improved energy confinement, relative to empirical scaling laws, enables a reactor to more fully take advantage of the bootstrap driven tokamak. Experiments have demonstrated improved energy confinement due to the spontaneous formation of an internal transport barrier in high bootstrap fraction discharges. Gyrokinetic analysis, and quasilinear predictive modeling, demonstrates that the observed transport barrier is due to the suppression of turbulence primarily due to the large Shafranov shift. ExB velocity shear does not play a significant role in the transport barrier due to the high safety factor. It will be shown, that the Shafranov shift can produce a bifurcation to improved confinement in regions of positive magnetic shear or a continuous reduction in transport for weak or negative magnetic shear. Operation at high safety factor lowers the pressure gradient threshold for the Shafranov shift driven barrier formation. The ion energy transport is reduced to neoclassical and electron energy and particle transport is reduced, but still turbulent, within the barrier. Deeper into the plasma, very large levels of electron transport are observed. The observed electron temperature profile is shown to be close to the threshold for the electron temperature gradient (ETG) mode. A large ETG driven energy transport is qualitatively consistent with recent multi-scale gyrokinetic simulations showing that reducing the ion scale turbulence can lead to large increase in the electron scale transport. A new saturation model for the quasilinear TGLF transport code, that fits these multi-scale gyrokinetic simulations, can match the data if the impact of zonal flow mixing on the ETG modes is reduced at high safety factor. This work was supported by the U.S. Department of Energy under DE-FG02-95ER54309 and DE-FC02-04ER54698.

The bioinformatics of nucleotide sequence coding for proteins requiring metal coenzymes and proteins embedded with metals

NASA Astrophysics Data System (ADS)

Tremberger, G.; Dehipawala, Sunil; Cheung, E.; Holden, T.; Sullivan, R.; Nguyen, A.; Lieberman, D.; Cheung, T.

2015-09-01

All metallo-proteins need post-translation metal incorporation. In fact, the isotope ratio of Fe, Cu, and Zn in physiology and oncology have emerged as an important tool. The nickel containing F430 is the prosthetic group of the enzyme methyl coenzyme M reductase which catalyzes the release of methane in the final step of methano-genesis, a prime energy metabolism candidate for life exploration space mission in the solar system. The 3.5 Gyr early life sulfite reductase as a life switch energy metabolism had Fe-Mo clusters. The nitrogenase for nitrogen fixation 3 billion years ago had Mo. The early life arsenite oxidase needed for anoxygenic photosynthesis energy metabolism 2.8 billion years ago had Mo and Fe. The selection pressure in metal incorporation inside a protein would be quantifiable in terms of the related nucleotide sequence complexity with fractal dimension and entropy values. Simulation model showed that the studied metal-required energy metabolism sequences had at least ten times more selection pressure relatively in comparison to the horizontal transferred sequences in Mealybug, guided by the outcome histogram of the correlation R-sq values. The metal energy metabolism sequence group was compared to the circadian clock KaiC sequence group using magnesium atomic level bond shifting mechanism in the protein, and the simulation model would suggest a much higher selection pressure for the energy life switch sequence group. The possibility of using Kepler 444 as an example of ancient life in Galaxy with the associated exoplanets has been proposed and is further discussed in this report. Examples of arsenic metal bonding shift probed by Synchrotron-based X-ray spectroscopy data and Zn controlled FOXP2 regulated pathways in human and chimp brain studied tissue samples are studied in relationship to the sequence bioinformatics. The analysis results suggest that relatively large metal bonding shift amount is associated with low probability correlation R-sq outcome in the bioinformatics simulation.

Redox Flow Batteries, Hydrogen and Distributed Storage.

PubMed

Dennison, C R; Vrubel, Heron; Amstutz, Véronique; Peljo, Pekka; Toghill, Kathryn E; Girault, Hubert H

2015-01-01

Social, economic, and political pressures are causing a shift in the global energy mix, with a preference toward renewable energy sources. In order to realize widespread implementation of these resources, large-scale storage of renewable energy is needed. Among the proposed energy storage technologies, redox flow batteries offer many unique advantages. The primary limitation of these systems, however, is their limited energy density which necessitates very large installations. In order to enhance the energy storage capacity of these systems, we have developed a unique dual-circuit architecture which enables two levels of energy storage; first in the conventional electrolyte, and then through the formation of hydrogen. Moreover, we have begun a pilot-scale demonstration project to investigate the scalability and technical readiness of this approach. This combination of conventional energy storage and hydrogen production is well aligned with the current trajectory of modern energy and mobility infrastructure. The combination of these two means of energy storage enables the possibility of an energy economy dominated by renewable resources.

Two-Proton Widths of 12O, 16Ne, and Three-Body Mechanism of Thomas-Ehrman Shift

NASA Astrophysics Data System (ADS)

Grigorenko, L. V.; Mukha, I. G.; Thompson, I. J.; Zhukov, M. V.

2002-01-01

Two-proton decays of 12O and 16Ne ground states are studied in a three-body model. We have found that the two-proton widths for the states should be much less than the existing experimental values (about 10 times for 12O and about 100 times for 16Ne). We also have found that the structure of these states differs significantly from the mirror isobaric analog states (IAS): breaking of isobaric symmetry is at the level of tens of percents. Together with a corresponding decrease of the Coulomb energy, this effect can be considered as a three-body mechanism of the Thomas-Ehrman shift.

Standing economy: does the heterogeneity in the energy cost of posture maintenance reside in differential patterns of spontaneous weight-shifting?

PubMed

Miles-Chan, Jennifer L; Fares, Elie-Jacques; Berkachy, Redina; Jacquet, Philippe; Isacco, Laurie; Schutz, Yves; Montani, Jean-Pierre; Dulloo, Abdul G

2017-04-01

Due to sedentarity-associated disease risks, there is much interest in methods to increase low-intensity physical activity. In this context, it is widely assumed that altering posture allocation can modify energy expenditure (EE) to impact body-weight regulation and health. However, we have recently shown the existence of two distinct phenotypes pertaining to the energy cost of standing-with most individuals having no sustained increase in EE during steady-state standing relative to sitting comfortably. Here, we investigated whether these distinct phenotypes are related to the presence/absence of spontaneous "weight-shifting", i.e. the redistribution of body-weight from one foot to the other. Using indirect calorimetry to measure EE in young adults during sitting and 10 min of steady-state standing, we examined: (i) heterogeneity in EE during standing (n = 36); (ii) EE and spontaneous weight-shifting patterns (n = 18); (iii) EE during spontaneous weight-shifting versus experimentally induced weight-shifting (n = 7), and; (iv) EE during spontaneous weight-shifting versus intermittent leg/body displacement (n = 6). Despite heterogeneity in EE response to steady-state standing, no differences were found in the amount or pattern of spontaneous weight-shifting between the two phenotypes. Whilst experimentally induced weight-shifting resulted in a mean EE increase of only 11% (range: 0-25%), intermittent leg/body displacement increased EE to >1.5 METs in all participants. Although the variability in spontaneous weight-shifting signatures between individuals does not appear to underlie heterogeneity in the energy cost of standing posture maintenance, these studies underscore the fact that leg/body displacement, rather than standing posture alone, is needed to increase EE above the currently defined sedentary threshold.

Shifted energy fluxes, increased Bowen ratios, and reduced thaw depths linked with drainage-induced changes in permafrost ecosystem structure

NASA Astrophysics Data System (ADS)

Göckede, Mathias; Kittler, Fanny; Kwon, Min Jung; Burjack, Ina; Heimann, Martin; Kolle, Olaf; Zimov, Nikita; Zimov, Sergey

2017-12-01

Hydrologic conditions are a key factor in Arctic ecosystems, with strong influences on ecosystem structure and related effects on biogeophysical and biogeochemical processes. With systematic changes in water availability expected for large parts of the northern high-latitude region in the coming centuries, knowledge on shifts in ecosystem functionality triggered by altered water levels is crucial for reducing uncertainties in climate change predictions. Here, we present findings from paired ecosystem observations in northeast Siberia comprising a drained and a control site. At the drainage site, the water table has been artificially lowered by up to 30 cm in summer for more than a decade. This sustained primary disturbance in hydrologic conditions has triggered a suite of secondary shifts in ecosystem properties, including vegetation community structure, snow cover dynamics, and radiation budget, all of which influence the net effects of drainage. Reduced thermal conductivity in dry organic soils was identified as the dominating drainage effect on energy budget and soil thermal regime. Through this effect, reduced heat transfer into deeper soil layers leads to shallower thaw depths, initially leading to a stabilization of organic permafrost soils, while the long-term effects on permafrost temperature trends still need to be assessed. At the same time, more energy is transferred back into the atmosphere as sensible heat in the drained area, which may trigger a warming of the lower atmospheric surface layer.

Luminescence of BaBrI and SrBrI single crystals doped with Eu2+

NASA Astrophysics Data System (ADS)

Shalaev, A. A.; Shendrik, R.; Myasnikova, A. S.; Bogdanov, A.; Rusakov, A.; Vasilkovskyi, A.

2018-05-01

The crystal growth procedure and luminescence properties of pure and Eu2+-doped BaBrI and SrBrI crystals are reported. Emission and excitation spectra were recorded under ultraviolet and vacuum ultraviolet excitations. The energy of the first Eu2+ 4f-5d transition and SrBrI band gap are obtained. The electronic structure calculations were performed within GW approximation as implemented in the Vienna Ab Initio Simulation Package. The energy between lowest Eu2+ 5d state and the bottom of conduction band are found based on luminescence quenching parameters. The vacuum referred binding energy diagram of lanthanide levels was constructed using the chemical shift model.

Night shift work and levels of 6-sulfatoxymelatonin and cortisol in men.

PubMed

Mirick, Dana K; Bhatti, Parveen; Chen, Chu; Nordt, Frank; Stanczyk, Frank Z; Davis, Scott

2013-06-01

Night shift work is associated with cancer among men, but the biologic mechanism is unclear. We investigated whether male night shift workers showed changes in levels of melatonin and cortisol, potential biomarkers of cancer risk. Urine was collected from 185 night shift and 158 day shift-working male healthcare providers, aged 22 to 55 years, throughout work and sleep periods, and assayed for 6-sulfatoxymelatonin and cortisol. Morning serum was collected within 90 minutes of completing the night and assayed for cortisol. Night shift workers had significantly lower 6-sulfatoxymelatonin levels during daytime sleep, nighttime work, and nighttime sleep on off-nights (57%, 62%, and 40% lower, respectively), relative to the day shift workers during nighttime sleep (P < 0.0001); urinary cortisol in night shift workers was 16% higher during daytime sleep and 13% lower during nighttime sleep on off-nights (P < 0.05). Morning serum cortisol post-work and post-sleep in night shift workers were 24% and 43% lower, respectively, than post-sleep levels among day shift workers (P < 0.0001). Within-subject comparisons among the night shift workers revealed significantly lower melatonin levels and significantly higher urinary cortisol levels during daytime sleep and nighttime work, relative to nighttime sleep (P < 0.01); morning serum cortisol levels post-work were lower than those post-sleep. Night shift workers have substantially lower 6-sulfatoxymelatonin during night work and daytime sleep, and levels remain low when night shift workers sleep at night. Chronic reduction in melatonin among night shift workers may be an important carcinogenic mechanism. Cortisol secretion patterns may be impacted by night shift work, which could affect cancer risk. Shift work could be an important risk factor for many types of cancer.

Apollo mission experience

NASA Technical Reports Server (NTRS)

Schaefer, H. J.

1972-01-01

Dosimetric implications for manned space flight are evaluated by analyzing the radiation field behind the heavy shielding of a manned space vehicle on a near-earth orbital mission and how it compares with actual exposure levels recorded on Apollo missions. Emphasis shifts from flux densities and energy spectra to incident radiation and absorbed doses and dose equivalents as they are recorded within the ship at locations close to crew members.

Measurement of the Lamb shift in the O-16/7+/ ion.

NASA Technical Reports Server (NTRS)

Lawrence, G. P.; Fan, C. Y.; Bashkin, S.

1972-01-01

The energy difference between the 2S(sub 1/2) levels in the O-16(7+) ion has been determined by means of a Stark-quenching experiment to be 2215.6 plus or minus 7.5 GHz. The uncertainty is based on measured quantities only. This result is shown to be in agreement with the results of similar measurements made by other authors.

Diaryl-substituted norbornadienes with red-shifted absorption for molecular solar thermal energy storage.

PubMed

Gray, Victor; Lennartson, Anders; Ratanalert, Phasin; Börjesson, Karl; Moth-Poulsen, Kasper

2014-05-25

Red-shifting the absorption of norbornadienes (NBDs), into the visible region, enables the photo-isomerization of NBDs to quadricyclanes (QCs) to be driven by sunlight. This is necessary in order to utilize the NBD-QC system for molecular solar thermal (MOST) energy storage. Reported here is a study on five diaryl-substituted norbornadienes. The introduced aryl-groups induce a significant red-shift of the UV/vis absorption spectrum of the norbornadienes, and device experiments using a solar-simulator set-up demonstrate the potential use of these compounds for MOST energy storage.

The impact of chronotype on melatonin levels among shift workers.

PubMed

Bhatti, Parveen; Mirick, Dana K; Davis, Scott

2014-03-01

The association between shift work and cancer, which is thought to be mediated by effects on circulating melatonin levels, may be modified by chronotype (ie, the inherent preference for activity in the morning or the evening); however, few studies have examined the potential impact of chronotype on the carcinogenic effects of shift work. The authors analysed the impact of chronotype on previously reported differences in melatonin levels among healthcare workers that exclusively worked night or day shifts. The cross-sectional study included 664 men and women (310 day shift and 354 night shift workers) from which urine samples were collected throughout work and sleep periods and were assayed for 6-sulfatoxymelatonin. Participants also completed the Composite Scale of Morningness, a questionnaire used to assess chronotype. Among both morning and evening-type night shift workers, 6-sulfatoxymelatonin levels were constitutively lower during daytime sleep, night-time sleep and night work compared with day shift workers during night-time sleep. However, morning-type night shift workers consistently showed 6-sulfatoxymelatonin levels that were closer to levels in day shift workers than did evening-type night shift workers. Differences in 6-sulfatoxymelatonin levels between morning-type and evening-type night shift workers relative to day shift workers were statistically significant in every instance (p<0.05). These results suggest that morning-type night shift workers may be better able to maintain a 'normal' circadian pattern of melatonin production as compared with evening-type night shift workers. The impact of this chronotype effect on cancer risk among shift workers requires further study.

A theoretical study of hydrogen complexes of the XH-pi type between propyne and HF, HCL or HCN.

PubMed

Tavares, Alessandra M; da Silva, Washington L V; Lopes, Kelson C; Ventura, Elizete; Araújo, Regiane C M U; do Monte, Silmar A; da Silva, João Bosco P; Ramos, Mozart N

2006-05-15

The present manuscript reports a systematic investigation of the basis set dependence of some properties of hydrogen-bonded (pi type) complexes formed by propyne and a HX molecule, where X=F, Cl and CN. The calculations have been performed at Hartree-Fock, MP2 and B3LYP levels. Geometries, H-bond energies and vibrational have been considered. The more pronounced effects on the structural parameters of the isolated molecules, as a result of complexation, are verified on RCtriple bondC and HX bond lengths. As compared to double-zeta (6-31G**), triple-zeta (6-311G**) basis set leads to an increase of RCtriple bondC bond distance, at all three computational levels. In the case where diffuse functions are added to both hydrogen and 'heavy' atoms, the effect is more pronounced. The propyne-HX structural parameters are quite similar to the corresponding parameters of acetylene-HX complexes, at all levels. The largest difference is obtained for hydrogen bond distance, RH, with a smaller value for propyne-HX complex, indicating a stronger bond. Concerning the electronic properties, the results yield the following ordering for H-bond energies, DeltaE: propynecdots, three dots, centeredHF>propynecdots, three dots, centeredHCl>propynecdots, three dots, centeredHCN. It is also important to point out that the inclusion of BSSE and zero-point energies (ZPE) corrections cause significant changes on DeltaE. The smaller effect of ZPE is obtained for propynecdots, three dots, centeredHCN at HF/6-311++G** level, while the greatest difference is obtained at MP2/6-31G** level for propynecdots, three dots, centeredHF system. Concerning the IR vibrational it was obtained that larger shift can be associated with stronger hydrogen bonds. The more pronounced effect on the normal modes of the isolated molecule after the complexation is obtained for HX stretching frequency, which is shifted downward.

A theoretical study of hydrogen complexes of the X sbnd H-π type between propyne and HF, HCL or HCN

NASA Astrophysics Data System (ADS)

Tavares, Alessandra M.; da Silva, Washington L. V.; Lopes, Kelson C.; Ventura, Elizete; Araújo, Regiane C. M. U.; do Monte, Silmar A.; da Silva, João Bosco P.; Ramos, Mozart N.

2006-05-01

The present manuscript reports a systematic investigation of the basis set dependence of some properties of hydrogen-bonded (π type) complexes formed by propyne and a HX molecule, where X = F, Cl and CN. The calculations have been performed at Hartree-Fock, MP2 and B3LYP levels. Geometries, H-bond energies and vibrational have been considered. The more pronounced effects on the structural parameters of the isolated molecules, as a result of complexation, are verified on RC tbnd C and HX bond lengths. As compared to double-ζ (6-31G **), triple-ζ (6-311G **) basis set leads to an increase of RC tbnd C bond distance, at all three computational levels. In the case where diffuse functions are added to both hydrogen and 'heavy' atoms, the effect is more pronounced. The propyne-HX structural parameters are quite similar to the corresponding parameters of acetylene-HX complexes, at all levels. The largest difference is obtained for hydrogen bond distance, RH, with a smaller value for propyne-HX complex, indicating a stronger bond. Concerning the electronic properties, the results yield the following ordering for H-bond energies, Δ E: propyne⋯HF > propyne⋯HCl > propyne⋯HCN. It is also important to point out that the inclusion of BSSE and zero-point energies (ZPE) corrections cause significant changes on Δ E. The smaller effect of ZPE is obtained for propyne⋯HCN at HF/6-311++G ** level, while the greatest difference is obtained at MP2/6-31G ** level for propyne⋯HF system. Concerning the IR vibrational it was obtained that larger shift can be associated with stronger hydrogen bonds. The more pronounced effect on the normal modes of the isolated molecule after the complexation is obtained for H sbnd X stretching frequency, which is shifted downward.

Anomalous center of mass shift: gravitational dipole moment.

NASA Astrophysics Data System (ADS)

Jeong, Eue Jin

1997-02-01

The anomalous, energy dependent shift of the center of mass of an idealized, perfectly rigid, uniformly rotating hemispherical shell which is caused by the relativistic mass increase effect is investigated in detail. It is shown that a classical object on impact which has the harmonic binding force between the adjacent constituent particles has the similar effect of the energy dependent, anomalous shift of the center of mass. From these observations, the general mode of the linear acceleration is suggested to be caused by the anomalous center of mass shift whether it's due to classical or relativistic origin. The effect of the energy dependent center of mass shift perpendicular to the plane of rotation of a rotating hemisphere appears as the non zero gravitational dipole moment in general relativity. Controlled experiment for the measurement of the gravitational dipole field and its possible links to the cylindrical type line formation of a worm hole in the extreme case are suggested. The jets from the black hole accretion disc and the observed anomalous red shift from far away galaxies are considered to be the consequences of the two different aspects of the dipole gravity.

Attosecond transient absorption of argon atoms in the vacuum ultraviolet region: line energy shifts versus coherent population transfer

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

Cao, Wei; Warrick, Erika R.; Neumark, Daniel M.

Using attosecond transient absorption, the dipole response of an argon atom in the vacuum ultraviolet (VUV) region is studied when an external electromagnetic field is present. An isolated attosecond VUV pulse populates Rydberg states lying 15 eV above the argon ground state. A synchronized few-cycle near infrared (NIR) pulse modifies the oscillating dipoles of argon impulsively, leading to alterations in the VUV absorption spectra. As the NIR pulse is delayed with respect to the VUV pulse, multiple features in the absorption profile emerge simultaneously including line broadening, sideband structure, sub-cycle fast modulations, and 5-10 fs slow modulations. These features indicatemore » the coexistence of two general processes of the light-matter interaction: the energy shift of individual atomic levels and coherent population transfer between atomic eigenstates, revealing coherent superpositions. Finally, an intuitive formula is derived to treat both effects in a unifying framework, allowing one to identify and quantify the two processes in a single absorption spectrogram.« less

Attosecond transient absorption of argon atoms in the vacuum ultraviolet region: line energy shifts versus coherent population transfer

NASA Astrophysics Data System (ADS)

Cao, Wei; Warrick, Erika R.; Neumark, Daniel M.; Leone, Stephen R.

2016-01-01

Using attosecond transient absorption, the dipole response of an argon atom in the vacuum ultraviolet (VUV) region is studied when an external electromagnetic field is present. An isolated attosecond VUV pulse populates Rydberg states lying 15 eV above the argon ground state. A synchronized few-cycle near infrared (NIR) pulse modifies the oscillating dipoles of argon impulsively, leading to alterations in the VUV absorption spectra. As the NIR pulse is delayed with respect to the VUV pulse, multiple features in the absorption profile emerge simultaneously including line broadening, sideband structure, sub-cycle fast modulations, and 5-10 fs slow modulations. These features indicate the coexistence of two general processes of the light-matter interaction: the energy shift of individual atomic levels and coherent population transfer between atomic eigenstates, revealing coherent superpositions. An intuitive formula is derived to treat both effects in a unifying framework, allowing one to identify and quantify the two processes in a single absorption spectrogram.

Attosecond transient absorption of argon atoms in the vacuum ultraviolet region: line energy shifts versus coherent population transfer

DOE PAGES

Cao, Wei; Warrick, Erika R.; Neumark, Daniel M.; ...

2016-01-18

Using attosecond transient absorption, the dipole response of an argon atom in the vacuum ultraviolet (VUV) region is studied when an external electromagnetic field is present. An isolated attosecond VUV pulse populates Rydberg states lying 15 eV above the argon ground state. A synchronized few-cycle near infrared (NIR) pulse modifies the oscillating dipoles of argon impulsively, leading to alterations in the VUV absorption spectra. As the NIR pulse is delayed with respect to the VUV pulse, multiple features in the absorption profile emerge simultaneously including line broadening, sideband structure, sub-cycle fast modulations, and 5-10 fs slow modulations. These features indicatemore » the coexistence of two general processes of the light-matter interaction: the energy shift of individual atomic levels and coherent population transfer between atomic eigenstates, revealing coherent superpositions. Finally, an intuitive formula is derived to treat both effects in a unifying framework, allowing one to identify and quantify the two processes in a single absorption spectrogram.« less

A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions

NASA Astrophysics Data System (ADS)

Solimannejad, Mohammad; Massahi, Shokofeh; Alkorta, Ibon

2009-07-01

Ab initio calculations at MP2/aug-cc-pVTZ level were used to analyze the interactions between nitrosyl hydride (HNO) dimers and trimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Nine different structures have been obtained for the trimers. Three types of interactions are observed, NH⋯N and NH⋯O hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the nitrogen atom. Stabilization energies of dimers and trimers including BSSE and ZPE are in the range 4-8 kJ mol -1 and 12-19 kJ mol -1, respectively. Blue shift of NH bond upon complex formation in the ranges between 30-80 and 14,114 cm -1 is predicted for dimers and trimers, respectively.

Electronic structure of Fe- vs. Ru-based dye molecules

NASA Astrophysics Data System (ADS)

Johnson, Phillip S.; Cook, Peter L.; Zegkinoglou, Ioannis; García-Lastra, J. M.; Rubio, Angel; Ruther, Rose E.; Hamers, Robert J.; Himpsel, F. J.

2013-01-01

In order to explore whether Ru can be replaced by inexpensive Fe in dye molecules for solar cells, the differences in the electronic structure of Fe- and Ru-based dyes are investigated by X-ray absorption spectroscopy and first-principles calculations. Molecules with the metal in a sixfold, octahedral N cage, such as tris(bipyridines) and tris(phenanthrolines), exhibit a systematic downward shift of the N 1s-to-π* transition when Ru is replaced by Fe. This shift is explained by an extra transfer of negative charge from the metal to the N ligands in the case of Fe, which reduces the binding energy of the N 1s core level. The C 1s-to-π* transitions show the opposite trend, with an increase in the transition energy when replacing Ru by Fe. Molecules with the metal in a fourfold, planar N cage (porphyrins) exhibit a more complex behavior due to a subtle competition between the crystal field, axial ligands, and the 2+ vs. 3+ oxidation states.

Rotating night shifts too quickly may cause anxiety and decreased attentional performance, and impact prolactin levels during the subsequent day: a case control study.

PubMed

Chang, Yu-San; Chen, Hsiang-Lan; Wu, Yu-Hsuan; Hsu, Chung-Yao; Liu, Ching-Kuan; Hsu, Chin

2014-08-05

We investigated circadian changes and effects on mood, sleep-related hormones and cognitive performance when nurses worked consecutive night shifts in a rapidly rotating shift system. Daytime cognitive function, sleep propensity and sleep-related hormones (growth hormone, cortisol, prolactin, thyrotropin) were compared after participants worked two and four consecutive night shifts. Twenty-three off-duty nurses, 20 nurses working two consecutive night shifts and 16 nurses working four consecutive night shifts were enrolled. All participants completed the Maintenance of Wakefulness Test, State-Trait Anxiety Inventory, Stanford Sleepiness Scale, visual attention tasks (VAT), Wisconsin Card Sorting Test, and modified Multiple Sleep Latency Test. Hormone levels were also measured four times throughout the day, at 2-h intervals. During the day, the participants in the night shift groups were less able to maintain wakefulness, had poor performance on VAT, and higher thyrotropin levels than did those in the off-duty group. Participants who worked two night shifts were better able to maintain wakefulness, had higher anxiety scale scores, poorer initial performance and lack of learning effect on VAT, and higher prolactin levels compared with those who worked four night shifts. There were no differences in cortisol levels between the two- and four- shift groups. Rotating night shifts too quickly may cause anxiety and decreased attentional performance, and may impact daytime prolactin levels after night shifts. It is possible that the two-shift group had a higher cortisol level than did the four-shift group, which would be consistent with the group's higher state anxiety scores. The negative findings may be due to the small sample size. Further studies on the effects of consecutive night shifts on mood and cortisol levels during the daytime after sleep restriction would be valuable.

Nuclear Spin Nanomagnet in an Optically Excited Quantum Dot

NASA Astrophysics Data System (ADS)

Korenev, V. L.

2007-12-01

Linearly polarized light tuned slightly below the optical transition of the negatively charged exciton (trion) in a single quantum dot causes the spontaneous nuclear spin polarization (self-polarization) at a level close to 100%. The effective magnetic field of spin-polarized nuclei shifts the optical transition energy close to resonance with photon energy. The resonantly enhanced Overhauser effect sustains the stability of the nuclear self-polarization even in the absence of spin polarization of the quantum dot electron. As a result the optically selected single quantum dot represents a tiny magnet with the ferromagnetic ordering of nuclear spins—the nuclear spin nanomagnet.

Nuclear spin nanomagnet in an optically excited quantum dot.

PubMed

Korenev, V L

2007-12-21

Linearly polarized light tuned slightly below the optical transition of the negatively charged exciton (trion) in a single quantum dot causes the spontaneous nuclear spin polarization (self-polarization) at a level close to 100%. The effective magnetic field of spin-polarized nuclei shifts the optical transition energy close to resonance with photon energy. The resonantly enhanced Overhauser effect sustains the stability of the nuclear self-polarization even in the absence of spin polarization of the quantum dot electron. As a result the optically selected single quantum dot represents a tiny magnet with the ferromagnetic ordering of nuclear spins-the nuclear spin nanomagnet.

Approximation method for a spherical bound system in the quantum plasma

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

Mehramiz, A.; Sobhanian, S.; Mahmoodi, J.

2010-08-15

A system of quantum hydrodynamic equations has been used for investigating the dielectric tensor and dispersion equation of a semiconductor as a quantum magnetized plasma. Dispersion relations and their modifications due to quantum effects are derived for both longitudinal and transverse waves. The number of states and energy levels are analytically estimated for a spherical bound system embedded in a semiconductor quantum plasma. The results show that longitudinal waves decay rapidly and do not interact with the spherical bound system. The energy shifts caused by the spin-orbit interaction and the Zeeman effect are calculated.

Injection current dependences of electroluminescence transition energy in InGaN/GaN multiple quantum wells light emitting diodes under pulsed current conditions

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

Zhang, Feng; Ikeda, Masao, E-mail: mikeda2013@sinano.ac.cn; Liu, Jianping

2015-07-21

Injection current dependences of electroluminescence transition energy in blue InGaN/GaN multiple quantum wells light emitting diodes (LEDs) with different quantum barrier thicknesses under pulsed current conditions have been analyzed taking into account the related effects including deformation caused by lattice strain, quantum confined Stark effects due to polarization field partly screened by carriers, band gap renormalization, Stokes-like shift due to compositional fluctuations which are supposed to be random alloy fluctuations in the sub-nanometer scale, band filling effect (Burstein-Moss shift), and quantum levels in finite triangular wells. The bandgap renormalization and band filling effect occurring at high concentrations oppose one another,more » however, the renormalization effect dominates in the concentration range studied, since the band filling effect arising from the filling in the tail states in the valence band of quantum wells is much smaller than the case in the bulk materials. In order to correlate the carrier densities with current densities, the nonradiative recombination rates were deduced experimentally by curve-fitting to the external quantum efficiencies. The transition energies in LEDs both with 15 nm quantum barriers and 5 nm quantum barriers, calculated using full strengths of theoretical macroscopic polarization given by Barnardini and Fiorentini [Phys. Status Solidi B 216, 391 (1999)] are in excellent accordance with experimental results. The LED with 5 nm barriers has been shown to exhibit a higher transition energy and a smaller blue shift than those of LED with 15 nm barriers, which is mainly caused by the smaller internal polarization field in the quantum wells.« less

Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

NASA Astrophysics Data System (ADS)

Frisch, Michael J.; Binkley, J. Stephen; Schaefer, Henry F., III

1984-08-01

The relative energies of the stationary points on the FH2 and H2CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Møller-Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H2→FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol-1 of the experimental value using the largest basis set considered. The qualitative features of the H2CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended.

Internal swells in the tropics: Near-inertial wave energy fluxes and dissipation during CINDY

NASA Astrophysics Data System (ADS)

Soares, S. M.; Natarov, A.; Richards, K. J.

2016-05-01

A developing MJO event in the tropical Indian Ocean triggered wind disturbances that generated inertial oscillations in the surface mixed layer. Subsequent radiation of near-inertial waves below the mixed layer produced strong turbulence in the pycnocline. Linear plane wave dynamics and spectral analysis are used to explain these observations, with the ultimate goal of estimating the wave energy flux in relation to both the energy input by the wind and the dissipation by turbulence. The results indicate that the wave packets carry approximately 30-40% of the wind input of inertial kinetic energy, and propagate in an environment conducive to the occurrence of a critical level set up by a combination of vertical gradients in background relative vorticity and Doppler shifting of wave frequency. Turbulent kinetic energy dissipation measurements demonstrate that the waves lose energy as they propagate in the transition layer as well as in the pycnocline, where approaching this critical level may have dissipated approximately 20% of the wave packet energy in a single event. Our analysis, therefore, supports the notion that appreciable amounts of wind-induced inertial kinetic energy escape the surface boundary layer into the interior. However, a large fraction of wave energy is dissipated within the pycnocline, limiting its penetration into the abyssal ocean.

Franck Condon shift assessment in 2D MoS₂.

PubMed

Gupta, Sunny; Shirodkar, Sharmila N; Kaplan, Daniel; Swaminathan, Venkataraman; Yakobson, Boris I

2018-01-19

Optical spectroscopy (OS) techniques are often coupled with first-principles density functional theoretical (DFT) calculations for determining the precise influence of defects on the electronic and structural properties of two dimensional (2D) TMDs. Such calculations are carried out presuming there is little or no effect of vibrational transitions on the observed electronic spectrum. However, if the effect of change in vibrational energy [Franck Condon (FC) shift] associated with such a transition is large, it could possibly lead to a different origin for the observed peak. One such instance is the attribution of the 0.75 eV cathodoluminescence peak by Fabbri et. al. [Nat. Commun. 7, 13044 (2016)]. to an optical transition from an S vacancy level in the band gap, under the assumption that the FC shift is negligible. Here, by first principles constrained DFT calculations using hybrid HSE06 functional we show that this combined prediction of OS and DFT calculations is valid for 2D MoS2 since the FC shift associated with electronic transitions from a sulfur vacancy is, indeed, small ~28 meV. Based on our calculations we conclude that it is reasonable to make a direct connection between DFT calculations and optical spectroscopy techniques in this material, hence, establishing a one to one relation between defect related emission bands and electronic transitions from the defect levels. © 2018 IOP Publishing Ltd.

Franck Condon shift assessment in 2D MoS2

NASA Astrophysics Data System (ADS)

Gupta, Sunny; Shirodkar, Sharmila N.; Kaplan, Daniel; Swaminathan, Venkataraman; Yakobson, Boris I.

2018-03-01

Optical spectroscopy (OS) techniques are often coupled with first-principles density functional theoretical (DFT) calculations for determining the precise influence of defects on the electronic and structural properties of two-dimensional (2D) transition metal dichalcogenides. Such calculations are carried out presuming there is little or no effect of vibrational transitions on the observed electronic spectrum. However, if the effect of change in vibrational energy (Franck Condon (FC) shift) associated with such a transition is large, it could possibly lead to a different origin for the observed peak. One such instance is the attribution of the 0.75 eV cathodoluminescence peak by Fabbri et al (2016 Nat. Commun. 7 13044) to an optical transition from an S vacancy level in the band gap, under the assumption that the FC shift is negligible. Here, by first principles constrained DFT calculations using hybrid HSE06 functional we show that this combined prediction of OS and DFT calculations is valid for 2D MoS2 since the FC shift associated with electronic transitions from a sulfur vacancy is indeed small ~28 meV. Based on our calculations we conclude that it is reasonable to make a direct connection between DFT calculations and optical spectroscopy techniques in this material, hence, establishing a one to one relation between defect related emission bands and electronic transitions from the defect levels.

Rapid, Robust Characterization of Subduction Zone Earthquakes

NASA Astrophysics Data System (ADS)

Irwin, Tisha Christine

Energy is an important factor in international relations and recently the global energy paradigm has been seen to be shifting towards the East. In light of such change, a comparative assessment of the role of energy in Qatar' East Asian foreign relations will be conducted by taking China, Japan and South Korea as case studies. The research aimed to assess each of the bilateral relationship in terms of their origin and development in the energy sector generating an interpretation of their growing interdependence, taking into consideration the various domestic, regional and international influencing factors. At this level, LNG development and trade was adopted to see the extent of energy cooperation. In general, energy cooperation played the leading role in the three relationships, but to different degrees. Furthermore, all three bilateral relationship pertain to the 'complex interdependence approach' that is supported by the use of institutionalism and soft power.

The Impact of Chronotype on Melatonin Levels Among Shift Workers

PubMed Central

Bhatti, Parveen; Mirick, Dana K.; Davis, Scott

2015-01-01

Objectives The association between shift work and cancer, which is thought to be mediated by effects on circulating melatonin levels, may be modified by chronotype (i.e. the inherent preference for activity in the morning or the evening); however, few studies have examined the potential impact of chronotype on the carcinogenic effects of shift work. The authors analyzed the impact of chronotype on previously reported differences in melatonin levels among healthcare workers that exclusively worked night or day shifts. Methods The cross-sectional study included 664 men and women (310 day shift and 354 night shift workers) from which urine samples were collected throughout work and sleep periods and were assayed for 6-sulfatoxymelatonin. Participants also completed the Composite Scale of Morningness, a questionnaire used to assess chronotype. Results Among both morning and evening-type night shift workers, 6-sulfatoxymelatonin levels were constitutively lower during daytime sleep, nighttime sleep and night work compared to dayshift workers during nighttime sleep. However, morning-type shift workers consistently showed 6-sulfatoxymelatonin levels that were closer to levels in day shift workers than did evening-type night shift workers. Differences in 6-sulfatoxymelatonin levels between morning-type and evening-type night shift workers relative to day shift workers were statistically significant in every instance (p < 0.05). Conclusion These results suggest that morning-type night shift workers may be better able to maintain a ‘normal’ circadian pattern of melatonin production as compared to evening-type night shift workers. The impact of this chronotype effect on cancer risk among shift workers requires further study. PMID:24399070

Calcium doped MAPbI3 with better energy state alignment in perovskite solar cells

NASA Astrophysics Data System (ADS)

Lu, Chaojie; Zhang, Jing; Hou, Dagang; Gan, Xinlei; Sun, Hongrui; Zeng, Zhaobing; Chen, Renjie; Tian, Hui; Xiong, Qi; Zhang, Ying; Li, Yuanyuan; Zhu, Yuejin

2018-05-01

The organic-inorganic perovskite material with better energy alignment in the solar cell device will have a profound impact on the solar cell performance. It is valuable to tune the energy states by element substitution and doping in perovskites. Here, we present that Ca2+ is incorporated into CH3NH3PbI3, which up-shifts the valence band maximum and the conduction band minimum, leading to a difference between the bandgap and the Fermi level in the device. Consequently, Ca2+ incorporation results in an enhancement of the photovoltage and photocurrent, achieving a summit efficiency of 18.3% under standard 1 sun (AM 1.5). This work reveals the doped perovskite to improve the solar cell performance by tuning the energy state.

Energy levels of double triangular graphene quantum dots

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

Liang, F. X.; Jiang, Z. T., E-mail: ztjiang616@hotmail.com; Zhang, H. Y.

2014-09-28

We investigate theoretically the energy levels of the coupled double triangular graphene quantum dots (GQDs) based on the tight-binding Hamiltonian model. The double GQDs including the ZZ-type, ZA-type, and AA-type GQDs with the two GQDs having the zigzag or armchair boundaries can be coupled together via different interdot connections, such as the direct coupling, the chains of benzene rings, and those of carbon atoms. It is shown that the energy spectrum of the coupled double GQDs is the amalgamation of those spectra of the corresponding two isolated GQDs with the modification triggered by the interdot connections. The interdot connection ismore » inclined to lift up the degeneracies of the energy levels in different degree, and as the connection changes from the direct coupling to the long chains, the removal of energy degeneracies is suppressed in ZZ-type and AA-type double GQDs, which indicates that the two coupled GQDs are inclined to become decoupled. Then we consider the influences on the spectra of the coupled double GQDs induced by the electric fields applied on the GQDs or the connection, which manifests as the global spectrum redistribution or the local energy level shift. Finally, we study the symmetrical and asymmetrical energy spectra of the double GQDs caused by the substrates supporting the two GQDs, clearly demonstrating how the substrates affect the double GQDs' spectrum. This research elucidates the energy spectra of the coupled double GQDs, as well as the mechanics of manipulating them by the electric field and the substrates, which would be a significant reference for designing GQD-based devices.« less

Robust recognition of loud and Lombard speech in the fighter cockpit environment

NASA Astrophysics Data System (ADS)

Stanton, Bill J., Jr.

1988-08-01

There are a number of challenges associated with incorporating speech recognition technology into the fighter cockpit. One of the major problems is the wide range of variability in the pilot's voice. That can result from changing levels of stress and workload. Increasing the training set to include abnormal speech is not an attractive option because of the innumerable conditions that would have to be represented and the inordinate amount of time to collect such a training set. A more promising approach is to study subsets of abnormal speech that have been produced under controlled cockpit conditions with the purpose of characterizing reliable shifts that occur relative to normal speech. Such was the initiative of this research. Analyses were conducted for 18 features on 17671 phoneme tokens across eight speakers for normal, loud, and Lombard speech. It was discovered that there was a consistent migration of energy in the sonorants. This discovery of reliable energy shifts led to the development of a method to reduce or eliminate these shifts in the Euclidean distances between LPC log magnitude spectra. This combination significantly improved recognition performance of loud and Lombard speech. Discrepancies in recognition error rates between normal and abnormal speech were reduced by approximately 50 percent for all eight speakers combined.

Under-the-barrier dynamics in laser-induced relativistic tunneling.

PubMed

Klaiber, Michael; Yakaboylu, Enderalp; Bauke, Heiko; Hatsagortsyan, Karen Z; Keitel, Christoph H

2013-04-12

The tunneling dynamics in relativistic strong-field ionization is investigated with the aim to develop an intuitive picture for the relativistic tunneling regime. We demonstrate that the tunneling picture applies also in the relativistic regime by introducing position dependent energy levels. The quantum dynamics in the classically forbidden region features two time scales, the typical time that characterizes the probability density's decay of the ionizing electron under the barrier (Keldysh time) and the time interval which the electron spends inside the barrier (Eisenbud-Wigner-Smith tunneling time). In the relativistic regime, an electron momentum shift as well as a spatial shift along the laser propagation direction arise during the under-the-barrier motion which are caused by the laser magnetic field induced Lorentz force. The momentum shift is proportional to the Keldysh time, while the wave-packet's spatial drift is proportional to the Eisenbud-Wigner-Smith time. The signature of the momentum shift is shown to be present in the ionization spectrum at the detector and, therefore, observable experimentally. In contrast, the signature of the Eisenbud-Wigner-Smith time delay disappears at far distances for pure quasistatic tunneling dynamics.

Measuring Gravitation Using Polarization Spectroscopy

NASA Technical Reports Server (NTRS)

Matsko, Andrey; Yu, Nan; Maleki, Lute

2004-01-01

A proposed method of measuring gravitational acceleration would involve the application of polarization spectroscopy to an ultracold, vertically moving cloud of atoms (an atomic fountain). A related proposed method involving measurements of absorption of light pulses like those used in conventional atomic interferometry would yield an estimate of the number of atoms participating in the interferometric interaction. The basis of the first-mentioned proposed method is that the rotation of polarization of light is affected by the acceleration of atoms along the path of propagation of the light. The rotation of polarization is associated with a phase shift: When an atom moving in a laboratory reference interacts with an electromagnetic wave, the energy levels of the atom are Doppler-shifted, relative to where they would be if the atom were stationary. The Doppler shift gives rise to changes in the detuning of the light from the corresponding atomic transitions. This detuning, in turn, causes the electromagnetic wave to undergo a phase shift that can be measured by conventional means. One would infer the gravitational acceleration and/or the gradient of the gravitational acceleration from the phase measurements.

Lamb shift of electronic states in neutral muonic helium, an electron-muon-nucleus system

NASA Astrophysics Data System (ADS)

Karshenboim, Savely G.; Ivanov, Vladimir G.; Amusia, Miron

2015-03-01

Neutral muonic helium is an exotic atomic system consisting of an electron, a muon, and a nucleus. Being a three-body system, it possesses a clear hierarchy. This allows us to consider it as a hydrogenlike atom with a compound nucleus, which is, in turn, another hydrogenlike system. There are a number of corrections to the Bohr energy levels, all of which can be treated as contributions of generic hydrogenlike theory. While the form of those contributions is the same for all hydrogenlike atoms, their relative numerical importance differs from atom to atom. Here, the leading contribution to the (electronic) Lamb shift in neutral muonic helium is found in a closed analytic form together with the most important corrections. We believe that the Lamb shift in neutral muonic hydrogen is measurable, at least through a measurement of the (electronic) 1 s -2 s transition. We present a theoretical prediction for the 1 s -2 s transitions with an uncertainty of 3 ppm (9 GHz ), as well as for the 2 s -2 p Lamb shift with an uncertainty of 1.3 GHz .

Effect of temperature on the spectral properties of InP/ZnS nanocrystals

NASA Astrophysics Data System (ADS)

Savchenko, S. S.; Vokhmintsev, A. S.; Weinstein, I. A.

2018-01-01

Optical absorption (OA) and photoluminescence (PL) spectra of InP/ZnS core/shell nanocrystals with 2.3 nm average size were investigated in the temperature range of 6.5-296 K. Using second derivative spectrophotometry technique energies of the OA transitions at 296 K in quantum dot (QD) solutions and films are evaluated to be E 1 = 2.37, E 2 = 4.10 and E 3 = 4.68 eV. Temperature shifts of the E 1 and E 2 levels are found to result from interaction with effective phonons of 59 and 37 meV energies, respectively. Herewith the 370 meV half-width of the first exciton absorption peak remains constant due to the dominance of inhomogeneous broadening effects caused by QD parameters distribution. Measured PL spectra have a complex structure and can be described in 6.5-296 K range by two independent Gaussian components associated with exciton and defect-related states. In addition, Stokes shift of 320 meV is observed to decrease at T > 200 K. PL thermal quenching analysis in frame of Mott mechanism points to presence of non-radiative relaxation channel with an activation energy of 74 meV.

Resonant tunneling through discrete quantum states in stacked atomic-layered MoS2.

PubMed

Nguyen, Linh-Nam; Lan, Yann-Wen; Chen, Jyun-Hong; Chang, Tay-Rong; Zhong, Yuan-Liang; Jeng, Horng-Tay; Li, Lain-Jong; Chen, Chii-Dong

2014-05-14

Two-dimensional crystals can be assembled into three-dimensional stacks with atomic layer precision, which have already shown plenty of fascinating physical phenomena and been used for prototype vertical-field-effect-transistors.1,2 In this work, interlayer electron tunneling in stacked high-quality crystalline MoS2 films were investigated. A trilayered MoS2 film was sandwiched between top and bottom electrodes with an adjacent bottom gate, and the discrete energy levels in each layer could be tuned by bias and gate voltages. When the discrete energy levels aligned, a resonant tunneling peak appeared in the current-voltage characteristics. The peak position shifts linearly with perpendicular magnetic field, indicating formation of Landau levels. From this linear dependence, the effective mass and Fermi velocity are determined and are confirmed by electronic structure calculations. These fundamental parameters are useful for exploitation of its unique properties.

Silicon K-edge XANES spectra of silicate minerals

NASA Astrophysics Data System (ADS)

Li, Dien; Bancroft, G. M.; Fleet, M. E.; Feng, X. H.

1995-03-01

Silicon K-edge x-ray absorption near-edge structure (XANES) spectra of a selection of silicate and aluminosilicate minerals have been measured using synchrotron radiation (SR). The spectra are qualitatively interpreted based on MO calculation of the tetrahedral SiO{4/4-}cluster. The Si K-edge generally shifts to higher energy with increased polymerization of silicates by about 1.3 eV, but with considerable overlap for silicates of different polymerization types. The substitution of Al for Si shifts the Si K-edge to lower energy. The chemical shift of Si K-edge is also sensitive to cations in more distant atom shells; for example, the Si K-edge shifts to lower energy with the substitution of Al for Mg in octahedral sites. The shifts of the Si K-edge show weak correlation with average Si-O bond distance (dSi-O), Si-O bond valence (sSi-O) and distortion of SiO4 tetrahedra, due to the crystal structure complexity of silicate minerals and multiple factors effecting the x-ray absorption processes.

Majors' Shift to Natural Gas, The

EIA Publications

2001-01-01

The Majors' Shift to Natural Gas investigates the factors that have guided the United States' major energy producers' growth in U.S. natural gas production relative to oil production. The analysis draws heavily on financial and operating data from the Energy Information Administration's Financial Reporting System (FRS)

Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

PubMed

Sharpe, Daniel J; Levy, Mel; Tozer, David J

2018-02-13

Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital energies, obtained from Kohn-Sham-like orbital equations involving a shifted Hartree-exchange-correlation potential, which must be approximated. In the present study, density scaling homogeneity considerations are used to facilitate DEKS calculations on a series of atoms and molecules, leading to three nonlocal approximations to the shifted potential. The first two rely on preliminary Kohn-Sham calculations using a standard generalized gradient approximation (GGA) exchange-correlation functional and the results illustrate the benefit of describing the dominant Hartree component of the shift exactly. A uniform electron gas analysis is used to eliminate the need for these preliminary Kohn-Sham calculations, leading to a potential with an unconventional form that yields encouraging results, providing strong motivation for further research in DEKS theory.

Graphene Quantum Dot Layers with Energy-Down-Shift Effect on Crystalline-Silicon Solar Cells.

PubMed

Lee, Kyung D; Park, Myung J; Kim, Do-Yeon; Kim, Soo M; Kang, Byungjun; Kim, Seongtak; Kim, Hyunho; Lee, Hae-Seok; Kang, Yoonmook; Yoon, Sam S; Hong, Byung H; Kim, Donghwan

2015-09-02

Graphene quantum dot (GQD) layers were deposited as an energy-down-shift layer on crystalline-silicon solar cell surfaces by kinetic spraying of GQD suspensions. A supersonic air jet was used to accelerate the GQDs onto the surfaces. Here, we report the coating results on a silicon substrate and the GQDs' application as an energy-down-shift layer in crystalline-silicon solar cells, which enhanced the power conversion efficiency (PCE). GQD layers deposited at nozzle scan speeds of 40, 30, 20, and 10 mm/s were evaluated after they were used to fabricate crystalline-silicon solar cells; the results indicate that GQDs play an important role in increasing the optical absorptivity of the cells. The short-circuit current density was enhanced by about 2.94% (0.9 mA/cm(2)) at 30 mm/s. Compared to a reference device without a GQD energy-down-shift layer, the PCE of p-type silicon solar cells was improved by 2.7% (0.4 percentage points).

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

PubMed Central

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

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

PubMed

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/.

Experimental and Theoretical Investigation of the Function of 4- tert-Butyl Pyridine for Interface Energy Level Adjustment in Efficient Solid-State Dye-Sensitized Solar Cells.

PubMed

Yang, Lei; Lindblad, Rebecka; Gabrielsson, Erik; Boschloo, Gerrit; Rensmo, Håkan; Sun, Licheng; Hagfeldt, Anders; Edvinsson, Tomas; Johansson, Erik M J

2018-04-11

4- tert-Butylpyridine ( t-BP) is commonly used in solid state dye-sensitized solar cells (ssDSSCs) to increase the photovoltaic performance. In this report, the mechanism how t-BP functions as a favorable additive is investigated comprehensively. ssDSSCs were prepared with different concentrations of t-BP, and a clear increase in efficiency was observed up to a maximum concentration and for higher concentrations the efficiency thereafter decreases. The energy level alignment in the complete devices was measured using hard X-ray photoelectron spectroscopy (HAXPES). The results show that the energy levels of titanium dioxide are shifted further away from the energy levels of spiro-OMeTAD as the t-BP concentration is increased. This explains the higher photovoltage obtained in the devices with higher t-BP concentration. In addition, the electron lifetime was measured for the devices and the electron lifetime was increased when adding t-BP, which can be explained by the recombination blocking effect at the surface of TiO 2 . The results from the HAXPES measurements agree with those obtained from density functional theory calculations and give an understanding of the mechanism for the improvement, which is an important step for the future development of solar cells including t-BP.

Radiation Susceptibility Assessment of Off the Shelf (OTS) Hardware

NASA Technical Reports Server (NTRS)

Culpepper, William X.; Nicholson, Leonard L. (Technical Monitor)

2000-01-01

The reduction in budgets, shortening of schedules and necessity of flying near state of the art technology have forced projects and designers to utilize not only modern, non-space rated EEE parts but also OTS boards, subassemblies and systems. New instrumentation, communications, portable computers and navigation systems for the International Space Station, Space Shuttle, and Crew Return Vehicle are examples of the realization of this paradigm change at the Johnson Space Center. Because of this change, there has been a shift in the radiation assessment methodology from individual part testing using low energy heavy ions to board and box level testing using high-energy particle beams. Highlights of several years of board and system level testing are presented along with lessons learned, present areas of concern, insights into test costs, and future challenges.

Synthesis, photophysical, structural and electronic properties of novel regioisomerically pure 1,7-disubstituted perylene-3,4,9,10-tetracarboxylic monoimide dibutylester derivatives

NASA Astrophysics Data System (ADS)

Ozser, Mustafa E.; Mohiuddin, Obaidullah

2018-04-01

Three new isomerically pure 1,7-disubstituted perylene-3,4,9,10-tetracarboxylic monoimide dibutylester derivatives namely; N-[2-(diethylamino)ethyl]-1,7-dibromoperylene-3,4,9,10-tetracarboxy monoimide dibutylester (PMD-1), N-[2-(diethylamino)ethyl]-1,7-di(4-tert-butylphenoxy)perylene-3,4,9,10-tetracarboxy monoimide dibutylester (PMD-2) and N-[2-(diethylamino)ethyl]-1,7-di(pyrrolidinyl)perylene-3,4,9,10-tetracarboxy monoimide dibutylester (PMD-3), have been synthesized and their electronic absorption spectra, and steady-state fluorescence were investigated experimentally as well as by using density functional theory (DFT) calculations. All three compounds show good solubility in toluene and chloroform. Attachment of two tert-butylphenoxy groups at the 1,7-positions in PMD-2 resulted in a red shifted absorption band with an absorption maximum at 518 nm. UV/Vis absorption spectrum of PMD-3 bearing electron donating pyrrolidinyl groups at the 1,7-positions shows a broad absorption band within the visible region, extending to red region. Absorption maximum of lowest energy transition now shifts to 653 nm. In addition to the S0 → S1 absorption bands, bands belonging to S0 → S2 electronic transitions were observed at 378, 386, and 411 nm for PMD-1, PMD-2, and PMD-3 respectively. Compounds PMD-1, PMD-2 and PMD-3 display low fluorescence quantum yields of 0.027, 0.040 and 0.001, respectively in chloroform. DFT calculations revealed that the attachment of electron donating groups at 1,7-positions of perylene core, results in an increase in frontier orbitals energy levels. Observed energy increase in HOMO level is larger in each case, compared to the energy increase in LUMO levels, due to the higher contribution of side groups to HOMO. DFT calculated band gaps for PMD-1, PMD-2 and PMD-3 are 2.68, 2.63 and 2.29 eV respectively.

Explaining observed red and blue-shifts using multi-stranded coronal loops

NASA Astrophysics Data System (ADS)

Regnier, S.; Walsh, R. W.; Pearson, J.

2012-03-01

Magnetic plasma loops have been termed the building blocks of the solar atmosphere. However, it must be recognised that if the range of loop structures we can observe do consist of many ''sub-resolution'' elements, then current one-dimensional hydrodynamic models are really only applicable to an individual plasma element or strand. Thus a loop should be viewed is an amalgamation of these strands. They could operate in thermal isolation from one another with a wide range of temperatures occurring across the structural elements. This scenario could occur when the energy release mechanism consists of localised, discrete bursts of energy that are due to small scale reconnection sites within the coronal magnetic field- the nanoflare coronal heating mechanism. These energy bursts occur in a time-dependent manner, distributed along the loop/strand length, giving a heating function that depends on space and time. An important observational discovery with the Hinode/EIS spectrometer is the existence of red and blue-shifts in coronal loops depending on the location of the footpoints (inner or outer parts of the active region), and the temperature of the emission line in which the Doppler shifts are measured. Based on the multi-stranded model developed by Sarkar and Walsh (2008, ApJ, 683, 516), we show that red and blue-shifts exist in different simulated Hinode/EIS passbands: cooler lines (OV-SiVII) being dominated by red-shifts, whilst hotter lines (FeXV-CaXVII) are a combination of both. The distribution of blue-shifts depends on the energy input and not so much on the heating location. Characteristic Doppler shifts generated fit well with observed values. We also simulate the Hinode/EIS rasters to closely compare our simulation with the observations. Even if not statistically significant, loops can have footpoints with opposite Doppler shifts.

Reactions of Atmospheric Species with Clean and H, C, and O Implanted Species

DTIC Science & Technology

1989-07-27

energy shifts of the XFS core level spectra. Atomic concentration measurements were used to estimate the surface compositions. These results are...of the target surface, desorption of adsorbate atoms by hyperthermal physical/chemical interaction, and accumulation of a high surface concentration ...8217chemrical interactiosn, and accumulation of a high surface concentration of the pruijettile spCies. Vi1 film depsistion t-hcse studies investigate the

Multicolor fluorescence of a styrylquinoline dye tuned by metal cations.

PubMed

Shiraishi, Yasuhiro; Ichimura, Chizuru; Sumiya, Shigehiro; Hirai, Takayuki

2011-07-18

A styrylquinoline dye with a dipicolylamine (DPA) moiety (1) has been synthesized. The dye 1 in acetonitrile demonstrates multicolor fluorescence upon addition of different metal cations. Compound 1 shows a green fluorescence without cations. Coordination of 1 with Cd(2+) shows a blue emission, while with Hg(2+) and Pb(2+) exhibits yellow and orange emissions, respectively. The different fluorescence spectra are due to the change in intramolecular charge transfer (ICT) properties of 1 upon coordination with different cations. The DPA and quinoline moieties of 1 behave as the electron donor and acceptor units, respectively, and both units act as the coordination site for metal cations. Cd(2+) coordinates with the DPA unit. This reduces the donor ability of the unit and decreases the energy level of HOMO. This results in an increase in HOMO-LUMO gap and blue shifts the emission. Hg(2+) or Pb(2+) coordinate with both DPA and quinoline units. The coordination with the quinoline unit decreases the energy level of LUMO. This results in a decrease in HOMO-LUMO gap and red shifts the emission. Addition of two different metal cations successfully creates intermediate colors; in particular, the addition of Cd(2+) and Pb(2+) at once creates a bright white fluorescence. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Performance of spectral MSE diagnostic on C-Mod and ITER

NASA Astrophysics Data System (ADS)

Liao, Ken; Rowan, William; Mumgaard, Robert; Granetz, Robert; Scott, Steve; Marchuk, Oleksandr; Ralchenko, Yuri; Alcator C-Mod Team

2015-11-01

Magnetic field was measured on Alcator C-mod by applying spectral Motional Stark Effect techniques based on line shift (MSE-LS) and line ratio (MSE-LR) to the H-alpha emission spectrum of the diagnostic neutral beam atoms. The high field of Alcator C-mod allows measurements to be made at close to ITER values of Stark splitting (~ Bv⊥) with similar background levels to those expected for ITER. Accurate modeling of the spectrum requires a non-statistical, collisional-radiative analysis of the excited beam population and quadratic and Zeeman corrections to the Stark shift. A detailed synthetic diagnostic was developed and used to estimate the performance of the diagnostic at C-Mod and ITER parameters. Our analysis includes the sensitivity to view and beam geometry, aperture and divergence broadening, magnetic field, pixel size, background noise, and signal levels. Analysis of preliminary experiments agree with Kinetic+(polarization)MSE EFIT within ~2° in pitch angle and simulations predict uncertainties of 20 mT in | B | and <2° in pitch angle. This material is based upon work supported by the U.S. Department of Energy Office of Science, Office of Fusion Energy Sciences under Award Number DE-FG03-96ER-54373 and DE-FC02-99ER54512.

Quantum size and magnesium composition effects on the optical absorption in the MgxZn(1-x)O/ZnO quantum well

NASA Astrophysics Data System (ADS)

Dakhlaoui, Hassen ben Bechir; Mouna, Nefzi

2018-02-01

In this work, we investigated the effects of polarizations and structural parameters on the optical absorption coefficient (OAC) and the intersubband transition between the three lowest energy levels E1,E2 , and E3 in the MgxZn(1-x)O/ZnO single quantum well. The energy of the electron in each level and its respective wavefunction are calculated by the numerical solution of Schrödinger and Poisson equations self-consistently using an effective mass approximation. Our findings exhibit that the intersubband transitions, ΔE12 and ΔE13 , can be altered and controlled by varying the quantum well width and the magnesium composition, x. Moreover, our results suggest that the optical absorption coefficients, α12 and α13 , can be modulated principally by adjusting the quantum well width, especially the optical absorption coefficient (α12), which presents a red shift by raising the quantum well thickness. Contrary to α12 , the optical absorption coefficient, α13 , can present either a red or a blue shift by increasing the quantum well width. The process responsible for this behavior, which can be suitable for optoelectronic device applications, is discussed here in detail.

Photoprotective Energy Dissipation in Higher Plants Involves Alteration of the Excited State Energy of the Emitting Chlorophyll(s) in the Light Harvesting Antenna II (LHCII)*

PubMed Central

Johnson, Matthew P.; Ruban, Alexander V.

2009-01-01

Non-photochemical quenching (NPQ), a mechanism of energy dissipation in higher plants protects photosystem II (PSII) reaction centers from damage by excess light. NPQ involves a reduction in the chlorophyll excited state lifetime in the PSII harvesting antenna (LHCII) by a quencher. Yet, little is known about the effect of the quencher on chlorophyll excited state energy and dynamics. Application of picosecond time-resolved fluorescence spectroscopy demonstrated that NPQ involves a red-shift (60 ± 5 cm−1) and slight enhancement of the vibronic satellite of the main PSII lifetime component present in intact chloroplasts. Whereas this fluorescence red-shift was enhanced by the presence of zeaxanthin, it was not dependent upon it. The red-shifted fluorescence of intact chloroplasts in the NPQ state was accompanied by red-shifted chlorophyll a absorption. Nearly identical absorption and fluorescence changes were observed in isolated LHCII complexes quenched in a low detergent media, suggesting that the mechanism of quenching is the same in both systems. In both cases, the extent of the fluorescence red-shift was shown to correlate with the lifetime of a component. The alteration in the energy of the emitting chlorophyll(s) in intact chloroplasts and isolated LHCII was also accompanied by changes in lutein 1 observed in their 77K fluorescence excitation spectra. We suggest that the characteristic red-shifted fluorescence emission reflects an altered environment of the emitting chlorophyll(s) in LHCII brought about by their closer interaction with lutein 1 in the quenching locus. PMID:19567871

Photoprotective energy dissipation in higher plants involves alteration of the excited state energy of the emitting chlorophyll(s) in the light harvesting antenna II (LHCII).

PubMed

Johnson, Matthew P; Ruban, Alexander V

2009-08-28

Non-photochemical quenching (NPQ), a mechanism of energy dissipation in higher plants protects photosystem II (PSII) reaction centers from damage by excess light. NPQ involves a reduction in the chlorophyll excited state lifetime in the PSII harvesting antenna (LHCII) by a quencher. Yet, little is known about the effect of the quencher on chlorophyll excited state energy and dynamics. Application of picosecond time-resolved fluorescence spectroscopy demonstrated that NPQ involves a red-shift (60 +/- 5 cm(-1)) and slight enhancement of the vibronic satellite of the main PSII lifetime component present in intact chloroplasts. Whereas this fluorescence red-shift was enhanced by the presence of zeaxanthin, it was not dependent upon it. The red-shifted fluorescence of intact chloroplasts in the NPQ state was accompanied by red-shifted chlorophyll a absorption. Nearly identical absorption and fluorescence changes were observed in isolated LHCII complexes quenched in a low detergent media, suggesting that the mechanism of quenching is the same in both systems. In both cases, the extent of the fluorescence red-shift was shown to correlate with the lifetime of a component. The alteration in the energy of the emitting chlorophyll(s) in intact chloroplasts and isolated LHCII was also accompanied by changes in lutein 1 observed in their 77K fluorescence excitation spectra. We suggest that the characteristic red-shifted fluorescence emission reflects an altered environment of the emitting chlorophyll(s) in LHCII brought about by their closer interaction with lutein 1 in the quenching locus.

Role of non-fossil energy in meeting China's energy and climate target for 2020

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

Zhou, Sheng; Tong, Qing; Yu, Sha

2012-12-01

China is the largest energy consumer and CO2 emitter in the world. The Chinese government faces growing challenges of ensuring energy security and reducing greenhouse gas emissions. To address these two issues, the Chinese government has announced two ambitious domestic indicative autonomous mitigation targets for 2020: increasing the ratio of non-fossil energy to 15% and reducing carbon dioxide emissions per unit of GDP by 40-45% from 2005 levels. To explore the role of non-fossil energy in achieving these two targets, this paper first provides an overview of current status of non-fossil energy development in China; then gives a brief reviewmore » of GDP and primary energy consumption; next assesses in detail the role of the non fossil energy in 2020, including the installed capacity and electricity generation of non-fossil energy sources, the share and role of non-fossil energy in the electricity structure, emissions reduction resulting from the shift to non-fossil energy, and challenges for accomplishing the mitigation targets in 2020 ; finally, conclusions and policy measures for non-fossil energy development are proposed.« less

Electric and magnetic superlattices in trilayer graphene

NASA Astrophysics Data System (ADS)

Uddin, Salah; Chan, K. S.

2016-01-01

The properties of one dimensional Kronig-Penney type of periodic electric and vector potential on ABC-trilayer graphene superlattices are investigated. The energy spectra obtained with periodic vector potentials shows the emergence of extra Dirac points in the energy spectrum with finite energies. For identical barrier and well widths, the original as well as the extra Dirac points are located in the ky = 0 plane. An asymmetry between the barrier and well widths causes a shift in the extra Dirac points away from the ky = 0 plane. Extra Dirac points having same electron hole crossing energy as that of the original Dirac point as well as finite energy Dirac points are generated in the energy spectrum when periodic electric potential is applied to the system. By applying electric and vector potential together, the symmetry of the energy spectrum about the Fermi level is broken. A tunable band gap is induced in the energy spectrum by applying both electric and vector potential simultaneously with different barrier and well widths.

Electronic Characterization of Defects in Narrow Gap Semiconductors-Comparison of Electronic Energy Levels and Formation Energies in Mercury Cadmium Telluride, Mercury Zinc Telluride, and Mercury Zinc Selenide

NASA Technical Reports Server (NTRS)

Patterson, James D.

1996-01-01

We have used a Green's function technique to calculate the energy levels and formation energy of deep defects in the narrow gap semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics). By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation for vacancies. Different charge states are considered and the charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that due to relaxation. Different charged states for vacancies were not calculated to have much effect on the formation energy. For all cases we find deep defects in the energy gap only for cation site s-like orbitals or anion site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For most cases for MCT, MZT, MZS, we consider x (the concentration of Cd or Zn) in the range appropriate for a band gap of 0.1 eV. For defect energy levels, the absolute accuracy of our results is limited, but the precision is good, and hence chemical trends are accurately predicted. For the same reason, defect formation energies are more accurately predicted than energy level position. We attempt, in Appendix B, to calculate vacancy formation energies using relatively simple chemical bonding ideas due to Harrison. However, these results are only marginally accurate for estimating vacancy binding energies. Appendix C lists all written reports and publications produced for the grant. We include abstracts and a complete paper that summarizes our work which is not yet available.

Anaerobic metabolism at thermal extremes: a metabolomic test of the oxygen limitation hypothesis in an aquatic insect.

PubMed

Verberk, W C E P; Sommer, U; Davidson, R L; Viant, M R

2013-10-01

Thermal limits in ectotherms may arise through a mismatch between supply and demand of oxygen. At higher temperatures, the ability of their cardiac and ventilatory activities to supply oxygen becomes insufficient to meet their elevated oxygen demand. Consequently, higher levels of oxygen in the environment are predicted to enhance tolerance of heat, whereas reductions in oxygen are expected to reduce thermal limits. Here, we extend previous research on thermal limits and oxygen limitation in aquatic insect larvae and directly test the hypothesis of increased anaerobic metabolism and lower energy status at thermal extremes. We quantified metabolite profiles in stonefly nymphs under varying temperatures and oxygen levels. Under normoxia, the concept of oxygen limitation applies to the insects studied. Shifts in the metabolome of heat-stressed stonefly nymphs clearly indicate the onset of anaerobic metabolism (e.g., accumulation of lactate, acetate, and alanine), a perturbation of the tricarboxylic acid cycle (e.g., accumulation of succinate and malate), and a decrease in energy status (e.g., ATP), with corresponding decreases in their ability to survive heat stress. These shifts were more pronounced under hypoxic conditions, and negated by hyperoxia, which also improved heat tolerance. Perturbations of metabolic pathways in response to either heat stress or hypoxia were found to be somewhat similar but not identical. Under hypoxia, energy status was greatly compromised at thermal extremes, but energy shortage and anaerobic metabolism could not be conclusively identified as the sole cause underlying thermal limits under hyperoxia. Metabolomics proved useful for suggesting a range of possible mechanisms to explore in future investigations, such as the involvement of leaking membranes or free radicals. In doing so, metabolomics provided a more complete picture of changes in metabolism under hypoxia and heat stress.

Microbial Regulation of Glucose Metabolism and Cell-Cycle Progression in Mammalian Colonocytes

PubMed Central

Donohoe, Dallas R.; Wali, Aminah; Brylawski, Bruna P.; Bultman, Scott J.

2012-01-01

A prodigious number of microbes inhabit the human body, especially in the lumen of the gastrointestinal (GI) tract, yet our knowledge of how they regulate metabolic pathways within our cells is rather limited. To investigate the role of microbiota in host energy metabolism, we analyzed ATP levels and AMPK phosphorylation in tissues isolated from germfree and conventionally-raised C57BL/6 mice. These experiments demonstrated that microbiota are required for energy homeostasis in the proximal colon to a greater extent than other segments of the GI tract that also harbor high densities of bacteria. This tissue-specific effect is consistent with colonocytes utilizing bacterially-produced butyrate as their primary energy source, whereas most other cell types utilize glucose. However, it was surprising that glucose did not compensate for butyrate deficiency. We measured a 3.5-fold increase in glucose uptake in germfree colonocytes. However, 13C-glucose metabolic-flux experiments and biochemical assays demonstrated that they shifted their glucose metabolism away from mitochondrial oxidation/CO2 production and toward increased glycolysis/lactate production, which does not yield enough ATPs to compensate. The mechanism responsible for this metabolic shift is diminished pyruvate dehydrogenase (PDH) levels and activity. Consistent with perturbed PDH function, the addition of butyrate, but not glucose, to germfree colonocytes ex vivo stimulated oxidative metabolism. As a result of this energetic defect, germfree colonocytes exhibited a partial block in the G1-to-S-phase transition that was rescued by a butyrate-fortified diet. These data reveal a mechanism by which microbiota regulate glucose utilization to influence energy homeostasis and cell-cycle progression of mammalian host cells. PMID:23029553

Paradoxical post-exercise responses of acylated ghrelin and leptin during a simulated night shift.

PubMed

Morris, Christopher J; Fullick, Sarah; Gregson, Warren; Clarke, Neil; Doran, Dominic; MacLaren, Don; Atkinson, Greg

2010-05-01

Approximately 10% of employees undertake night work, which is a significant predictor of weight gain, possibly because responses to activity and eating are altered at night. It is known that the appetite-related hormone, acylated ghrelin, is suppressed after an acute bout of exercise during the day, but no researcher has explored whether evening exercise alters acylated ghrelin and other appetite-related outcomes during a subsequent night shift. Six healthy men (mean +/- SD: age 30 +/- 8 yrs, body mass index 23.1 +/- 1.1 kg/m(2)) completed two crossover trials (control and exercise) in random order. Participants fasted from 10:00 h, consumed a test meal at 18:00 h, and then cycled at 50% peak oxygen uptake or rested between 19:00-20:00 h. Participants then completed light activities during a simulated night shift which ended at 05:00 h. Two small isocaloric meals were consumed at 22:00 and 02:00 h. Venous blood samples were drawn via cannulation at 1 h intervals between 19:00-05:00 h for the determination of acylated ghrelin, leptin, insulin, glucose, triglyceride, and non-esterified fatty acids concentrations. Perceived hunger and wrist actimetry were also recorded. During the simulated night shift, mean +/- SD acylated ghrelin concentration was 86.5 +/- 40.8 pg/ml following exercise compared with 71.7 +/- 37.7 pg/ml without prior exercise (p = 0.015). Throughout the night shift, leptin concentration was 263 +/- 242 pg/ml following exercise compared with 187 +/- 221 pg/ml without prior exercise (p = 0.017). Mean levels of insulin, triglyceride, non-esterified fatty acids, and wrist actimetry level were also higher during the night shift that followed exercise (p < 0.05). These data indicate that prior exercise increases acylated ghrelin and leptin concentrations during a subsequent simulated night shift. These findings differ from the known effects of exercise on acylated ghrelin and leptin during the day, and therefore have implications for energy balance during night work.

LETTER TO THE EDITOR: Landau levels on the hyperbolic plane

NASA Astrophysics Data System (ADS)

Fakhri, H.; Shariati, M.

2004-11-01

The quantum states of a spinless charged particle on a hyperbolic plane in the presence of a uniform magnetic field with a generalized quantization condition are proved to be the bases of the irreducible Hilbert representation spaces of the Lie algebra u(1, 1). The dynamical symmetry group U(1, 1) with the explicit form of the Lie algebra generators is extracted. It is also shown that the energy has an infinite-fold degeneracy in each of the representation spaces which are allocated to the different values of the magnetic field strength. Based on the simultaneous shift of two parameters, it is also noted that the quantum states realize the representations of Lie algebra u(2) by shifting the magnetic field strength.

Energy of the quasi-free electron in supercritical krypton near the critical point.

PubMed

Li, Luxi; Evans, C M; Findley, G L

2005-12-01

Field ionization measurements of high-n CH(3)I and C(2)H(5)I Rydberg states doped into krypton are presented as a function of krypton number density along the critical isotherm. These data exhibit a decrease in the krypton-induced shift of the dopant ionization energy near the critical point. This change in shift is modeled to within +/-0.2% of experiment using a theory that accounts for the polarization of krypton by the dopant ion, the polarization of krypton by the quasi-free electron that arises from field ionization of the dopant, and the zero point kinetic energy of the free electron. The overall decrease in the shift of the dopant ionization energy near the critical point of krypton, which is a factor of 2 larger than that observed in argon, is dominated by the increase in the zero point kinetic energy of the quasi-free electron.

Phase-shift parametrization and extraction of asymptotic normalization constants from elastic-scattering data

NASA Astrophysics Data System (ADS)

Ramírez Suárez, O. L.; Sparenberg, J.-M.

2017-09-01

We introduce a simplified effective-range function for charged nuclei, related to the modified K matrix but differing from it in several respects. Negative-energy zeros of this function correspond to bound states. Positive-energy zeros correspond to resonances and "echo poles" appearing in elastic-scattering phase-shifts, while its poles correspond to multiple-of-π phase shifts. Padé expansions of this function allow one to parametrize phase shifts on large energy ranges and to calculate resonance and bound-state properties in a very simple way, independently of any potential model. The method is first tested on a d -wave 12C+α potential model. It is shown to lead to a correct estimate of the subthreshold-bound-state asymptotic normalization constant (ANC) starting from the elastic-scattering phase shifts only. Next, the 12C+α experimental p -wave and d -wave phase shifts are analyzed. For the d wave, the relatively large error bars on the phase shifts do not allow one to improve the ANC estimate with respect to existing methods. For the p wave, a value agreeing with the 12C(6Li,d )16O transfer-reaction measurement and with the recent remeasurement of the 16Nβ -delayed α decay is obtained, with improved accuracy. However, the method displays two difficulties: the results are sensitive to the Padé-expansion order and the simplest fits correspond to an imaginary ANC, i.e., to a negative-energy "echo pole," the physical meaning of which is still debatable.

An inductor-based converter with EMI reduction for low-voltage thermoelectric energy harvesting

NASA Astrophysics Data System (ADS)

Wang, Chuang; Zhao, Kai; Li, Zunchao

2017-07-01

This paper presents a self-powered inductor-based converter which harvests thermoelectric energy and boosts extremely low voltage to a typical voltage level for supplying body sensor nodes. Electromagnetic interference (EMI) of the converter is reduced by spreading spectrum of fundamental frequency and harmonics via pseudo-random modulation, which is obtained via combining the linear feedback shift register and digitally controlled oscillator. Besides, the methods, namely extracting energy near MPP and reducing the power dissipation, are employed to improve the power efficiency. The presented inductor-based converter is designed and verified in CSMC CMOS 0.18-µm 1P6M process. The results reveal that it achieves the high efficiency and EMI reduction at the same time.

Synthesis and Properties of Water-Soluble Blue-Emitting Mn-Alloyed CdTe Quantum Dots

NASA Astrophysics Data System (ADS)

Tynkevych, Olena; Karavan, Volodymyr; Vorona, Igor; Filonenko, Svitlana; Khalavka, Yuriy

2018-05-01

In this work, we prepared CdTe quantum dots, and series of Cd1-xMnxTe-alloyed quantum dots with narrow size distribution by an ion-exchange reaction in water solution. We found that the photoluminescence peaks are shifted to higher energies with the increasing Mn2+ content. So far, this is the first report of blue-emitting CdTe-based quantum dots. By means of cyclic voltammetry, we detected features of electrochemical activity of manganese energy levels formed inside the Cd1-xMnxTe-alloyed quantum dot band gap. This allowed us to estimate their energy position. We also demonstrate paramagnetic behavior for Cd1-xMnxTe-alloyed quantum dots which confirmed the successful ion-exchange reaction.

Racial Differences in the Association Between Night Shift Work and Melatonin Levels Among Women

PubMed Central

Bhatti, Parveen; Mirick, Dana K.; Davis, Scott

2013-01-01

Reduced suppression of melatonin in response to working the night shift among people of Asian ancestry has been suggested as a possible explanation for the null results observed in a recent analysis of shift work and breast cancer risk in a Chinese cohort. The authors analyzed the impact of Asian versus white race on previously reported differences in urinary 6-sulfatoxymelatonin levels in a 2003–2008 study in Seattle, Washington, of female health-care workers that exclusively worked night or day shifts. A total of 225 white and 51 Asian participants were included in the analysis. Although 6-sulfatoxymelatonin levels were affected by night shift work in both racial groups, Asian night shift workers consistently showed 6-sulfatoxymelatonin levels that were closer to levels in day shift workers than did white night shift workers. Furthermore, differences in 6-sulfatoxymelatonin levels between white and Asian night shift workers relative to day shift workers were statistically significant in every instance (P < 0.05). These results suggest that Asians may be better able to maintain a “normal” circadian pattern of melatonin production compared with whites and suggest a biological mechanism by which Asian night shift workers may be at a reduced risk of cancer. PMID:23380044

Density of Electronic States in the Conduction Band of Ultrathin Films of Naphthalenedicarboxylic Anhydride and Naphthalenetetracarboxylic Dianhydride on the Surface of Oxidized Silicon

NASA Astrophysics Data System (ADS)

Komolov, A. S.; Lazneva, E. F.; Gerasimova, N. B.; Panina, Yu. A.; Baramygin, A. V.; Zashikhin, G. D.; Pshenichnyuk, S. A.

2018-04-01

The results of examination of the electronic structure of the conduction band of naphthalenedicarboxylic anhydride (NDCA) films in the process of their deposition on the surface of oxidized silicon are presented. These results were obtained using total current spectroscopy (TCS) in the energy range from 5 to 20 eV above the Fermi level. The energy position of the primary maxima of the density of unoccupied states (DOUS) of an NDCA film was determined based on the experimental TCS data and calculated data and compared with the position of the DOUS maxima of a naphthalenetetracarboxylic dianhydride (NTCDA) film. The theoretical analysis involved calculating the energies and the spatial distribution of orbitals of the molecules under study at the B3LYP/6-31G(d) DFT (density functional theory) level and correcting the obtained energies in accordance with the procedure that was proven effective in earlier studies of the conduction band of films of small conjugated organic molecules. It was found that the DOUS maxima of the NTCDA film in the studied energy interval from 5 to 20 eV above the Fermi level are shifted toward lower electron energies by 1-2 eV relative to the corresponding DOUS maxima of the NDCA film Subdivision of the Ufa Federal Research Centre of the.

Resummation of divergent perturbation series: Application to the vibrational states of H2CO molecule

NASA Astrophysics Data System (ADS)

Duchko, A. N.; Bykov, A. D.

2015-10-01

Large-order Rayleigh-Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H2CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ˜5000 cm-1), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.

Resummation of divergent perturbation series: Application to the vibrational states of H2CO molecule.

PubMed

Duchko, A N; Bykov, A D

2015-10-21

Large-order Rayleigh-Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H2CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm(-1)), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.

Comment on radiative magnetic energy shifts in hydrogen

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

Calmet, J.; Grotch, H.; Owen, D.A.

It is shown that the magnetic radiative energy shift derived from the relativistic-Lamb-shift expression of Erickson and Yennie reduces in the nonrelativistic limit to a formula given by Grotch and Hegstrom, which was derived starting from the nonrelativistic theory. This clears up a discrepancy between those two approaches. The corresponding correction to the g factor, which exists only for states with l not = 0, is estimated to be -0.24 ..cap alpha../sup 3/ for the 2P state of hydrogen.

Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

NASA Astrophysics Data System (ADS)

Vuckovic, Stefan; Levy, Mel; Gori-Giorgi, Paola

2017-12-01

The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shifted with respect to the standard exchange-correlation potential of the Kohn-Sham density functional theory by a density-dependent constant that makes the total energy become equal to the sum of the occupied orbital energies. In this work, we analyze several features of this approach, focusing on the limit of infinite coupling strength and studying the shift and the corresponding energy density at different correlation regimes. We present and discuss coordinate scaling properties of the augmented potential, study its connection to the response potential, and use the shift to analyze the classical jellium and uniform gas models. We also study other definitions of the energy densities in relation to the functional construction by local interpolations along the adiabatic connection. Our findings indicate that the energy density that is defined in terms of the electrostatic potential of the exchange-correlation hole is particularly well suited for this purpose.

Existence of both blue-shifting hydrogen bond and Lewis acid-base interaction in the complexes of carbonyls and thiocarbonyls with carbon dioxide.

PubMed

Nguyen, Tien Trung; Nguyen, Phi Hung; Tran, Thanh Hue; Minh, Tho Nguyen

2011-08-21

In this study, 16 gas phase complexes of the pairs of XCHZ and CO(2) (X = F, Cl, Br; Z = O, S) have been identified. Interaction energies calculated at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ level including both BSSE and ZPE corrections range from -5.6 to -10.5 kJ mol(-1) for XCHOCO(2) and from -5.7 to -9.1 kJ mol(-1) for XCHS···CO(2). Substitution of one H atom by one halogen in formaldehyde and thioformaldehyde reduces the interaction energy of XCHZ···CO(2), while a CH(3) substitution increases the interaction energy of both CH(3)CHO···CO(2) and CH(3)CHS···CO(2). NBO and AIM analyses also point out that the strength of Lewis acid-base interactions decreases going from >C1=S3···C6 to >C1=O3C6 and to >C1-X4···C6. This result suggests the higher capacity of solubility of thiocarbonyl compounds in scCO(2), providing an enormous potential application for designing CO(2)-philic materials based on the >C=S functional group in competition with >C=O. The Lewis acid-base interaction of the types >C=S···C, >C-Cl···C and >C-Br···C is demonstrated for the first time. The contribution of the hydrogen bonding interaction to the total interaction energy is larger for XCHS···CO(2) than for XCHO···CO(2). Upon complexation, a contraction of the C1-H2 bond length and a blue shift of its stretching frequency have been observed, as compared to the isolated monomer, indicating the existence of a blue-shifting hydrogen bond in all complexes examined. Calculated results also lend further support for the viewpoint that when acting as proton donor, a C-H bond having a weaker polarization will induce a stronger distance contraction and frequency blue shift upon complexation, and vice versa.

South Korea’s entry to the global food economy: Shifts in consumption of food between 1998 and 2009

PubMed Central

Lee, Haeng-Shin; Duffey, Kiyah J.; Popkin, Barry M.

2013-01-01

Korea has undergone a major opening of its food markets and economy in the past decade. Little is understood about the impact of these shifts on the diet of Koreans. This analysis studies the shifts in consumption of foods between 1998 and 2009 to provide a thorough understanding of the transition and insights into directions in the next decades in Korea. Data are from the Korea National Health and Nutrition Examination Survey (KNHANES), a nationally representative sample of individuals age ≥2 in 1998 and 2009 (n=10,267 and 9,264, respectively). The data are corrected for seasonality, and the original raw food data are regrouped into 53 food groups. SAS is used to adjust for design effects and weight the results. Despite a decade of efforts to increase whole grains intake and fruit and vegetable intake, the mean intake of whole grains increased only a small amount (+16 kcal/person/d); however, the proportion consuming any whole grains doubled from 24% to 46.3%. Rice declined significantly, and several important less healthful food trends emerged: total Alcohol intake increased from 39 kcal/person/d to 82 kcal/person/d. Also, energy from Sugar-Sweetened Beverages increased among teens and energy from Tea & Coffee increased among adults. Remarkably, compared to other Asian countries and a general worldwide trend, vegetable intake remained very high in South Korea during this last decade while fat energy increased modestly from very low levels. Dynamic causes of these trends and the government’s response are discussed. PMID:23017321

South Korea's entry to the global food economy: shifts in consumption of food between 1998 and 2009.

PubMed

Lee, Haeng-Shin; Duffey, Kiyah J; Popkin, Barry M

2012-01-01

Korea has undergone a major opening of its food markets and economy in the past decade. Little is understood about the impact of these shifts on the diet of Koreans. This analysis studies the shifts in consumption of foods between 1998 and 2009 to provide a thorough understanding of the transition and insights into directions in the next decades in Korea. Data are from the Korea National Health and Nutrition Examination Survey (KNHANES). The sample used was a nationally representative sample of individuals age ≥2 in 1998 and 2009 (n=10,267 and 9,264, respectively). The data was corrected for seasonality, and the original raw food data was regrouped into 53 food groups. SAS was used to adjust for design effects and weight. Despite a decade of efforts to increase whole grains intake, and fruit and vegetable intake, the mean intake of whole grains increased only a small amount (16 kcal/person/day); however, the proportion consuming any whole grains doubled from 24% to 46.3%. Rice declined significantly, and several important less healthful food trends emerged: total alcohol intake increased from 39 kcal/person/day to 82 kcal/person/day. Also, energy from sugar-sweetened beverages increased among teens and energy from tea and coffee increased among adults. Remarkably, compared to other Asian countries and a general worldwide trend, vegetable intake remained relative high in South Korea during this last decade while fat energy increased modestly from relative low levels. Dynamic causes of these trends and the government's response are discussed.

Electronic behaviour of Au-Pt alloys and the 4f binding energy shift anomaly in Au bimetallics- X-ray spectroscopy studies

NASA Astrophysics Data System (ADS)

Wang, Dongniu; Cui, Xiaoyu; Xiao, Qunfeng; Hu, Yongfeng; Wang, Zhiqiang; Yiu, Y. M.; Sham, T. K.

2018-06-01

The electronic structure and charge redistribution of 6s conduction charge and 5d charge in Au and Pt alloys, Au9Pt and AuPt9 have been investigated using a charge compensation model. It is found that, both the Au and Pt 4f binding energy (BE) exhibits a negative shift in the alloys relatively to the pure metal in apparent disagreement with electroneutrality considerations (Au is the most electronegative metallic element); more interestingly, the negative Au 4f BE shift in Au-Pt alloy is in contrast to previous observations for a large number of Au bimetallic systems with more electropositive hosts in which the more electropositive the host„ the more positive the Au 4f BE shift. This anomaly is counter intuitive to electronegativity considerations. This dilemma was resolved by the charge compensation model in which both electronegativity and charge neutrality can be satisfied and the overall charge flow δ, onto Au is small and positive and δ arises from charge flow of 6s conduction charge, Δnc onto Au site, which is partially compensated by the depletion of 6d charge Δnd at the Au site (δ = Δnc+ Δnd ˜0.1 >0). The much larger Coulomb interaction between 4f and 5d than that between 4f and 6s results in positive 4f BE shifts. The Au 4f BE shift in Au-Pt alloys together with 193Au Mössbauer data were used in the charge compensation model analysis which shows that the model is still valid in that the Au 4f shift in Au-Pt alloy arises from mainly conduction charge gain with little depletion of d charge at the Au site. The model also works for Pt. The Au and Pt 5d character in the alloys have been examined with valence band spectra which show both maintain their d characteristic in dilute alloys with Pt d piling up at the Fermi level, and the top of the Au valence band being pushed toward the Fermi level; this is confirmed with DFT densities of state calculations. When Pt is diluted in Au, it gains d charge as evident from the reduction in whiteline intensity at the Pt L3-edge XANES. What emerges from this work is a picture in which the s-d charge compensation in Au bimetallic alloys is triggered by electronegativity difference between Au and the host. For Au-Pt and Au-Pd systems, the difference in electronegativity is very small, conduction charge transfer dominates, and the Au 4f shift is negative whereas in most Au bimetallics, the larger the electronegativity difference, the larger the compensation and the larger the Au 4f shifts.

Phase-shift, stimuli-responsive drug carriers for targeted delivery

PubMed Central

O’Neill, Brian E; Rapoport, Natalya

2011-01-01

The intersection of particles and directed energy is a rich source of novel and useful technology that is only recently being realized for medicine. One of the most promising applications is directed drug delivery. This review focuses on phase-shift nanoparticles (that is, particles of submicron size) as well as micron-scale particles whose action depends on an external-energy triggered, first-order phase shift from a liquid to gas state of either the particle itself or of the surrounding medium. These particles have tremendous potential for actively disrupting their environment for altering transport properties and unloading drugs. This review covers in detail ultrasound and laser-activated phase-shift nano- and micro-particles and their use in drug delivery. Phase-shift based drug-delivery mechanisms and competing technologies are discussed. PMID:22059114

Depth of Ultra High Energy Cosmic Ray Induced Air Shower Maxima Measured by the Telescope Array Black Rock and Long Ridge FADC Fluorescence Detectors and Surface Array in Hybrid Mode

NASA Astrophysics Data System (ADS)

Abbasi, R. U.; Abe, M.; Abu-Zayyad, T.; Allen, M.; Azuma, R.; Barcikowski, E.; Belz, J. W.; Bergman, D. R.; Blake, S. A.; Cady, R.; Cheon, B. G.; Chiba, J.; Chikawa, M.; di Matteo, A.; Fujii, T.; Fujita, K.; Fukushima, M.; Furlich, G.; Goto, T.; Hanlon, W.; Hayashi, M.; Hayashi, Y.; Hayashida, N.; Hibino, K.; Honda, K.; Ikeda, D.; Inoue, N.; Ishii, T.; Ishimori, R.; Ito, H.; Ivanov, D.; Jeong, H. M.; Jeong, S. M.; Jui, C. C. H.; Kadota, K.; Kakimoto, F.; Kalashev, O.; Kasahara, K.; Kawai, H.; Kawakami, S.; Kawana, S.; Kawata, K.; Kido, E.; Kim, H. B.; Kim, J. H.; Kim, J. H.; Kishigami, S.; Kitamura, S.; Kitamura, Y.; Kuzmin, V.; Kuznetsov, M.; Kwon, Y. J.; Lee, K. H.; Lubsandorzhiev, B.; Lundquist, J. P.; Machida, K.; Martens, K.; Matsuyama, T.; Matthews, J. N.; Mayta, R.; Minamino, M.; Mukai, K.; Myers, I.; Nagasawa, K.; Nagataki, S.; Nakamura, R.; Nakamura, T.; Nonaka, T.; Oda, H.; Ogio, S.; Ogura, J.; Ohnishi, M.; Ohoka, H.; Okuda, T.; Omura, Y.; Ono, M.; Onogi, R.; Oshima, A.; Ozawa, S.; Park, I. H.; Pshirkov, M. S.; Rodriguez, D. C.; Rubtsov, G.; Ryu, D.; Sagawa, H.; Sahara, R.; Saito, K.; Saito, Y.; Sakaki, N.; Sakurai, N.; Scott, L. M.; Seki, T.; Sekino, K.; Shah, P. D.; Shibata, F.; Shibata, T.; Shimodaira, H.; Shin, B. K.; Shin, H. S.; Smith, J. D.; Sokolsky, P.; Stokes, B. T.; Stratton, S. R.; Stroman, T. A.; Suzawa, T.; Takagi, Y.; Takahashi, Y.; Takamura, M.; Takeda, M.; Takeishi, R.; Taketa, A.; Takita, M.; Tameda, Y.; Tanaka, H.; Tanaka, K.; Tanaka, M.; Thomas, S. B.; Thomson, G. B.; Tinyakov, P.; Tkachev, I.; Tokuno, H.; Tomida, T.; Troitsky, S.; Tsunesada, Y.; Tsutsumi, K.; Uchihori, Y.; Udo, S.; Urban, F.; Wong, T.; Yamamoto, M.; Yamane, R.; Yamaoka, H.; Yamazaki, K.; Yang, J.; Yashiro, K.; Yoneda, Y.; Yoshida, S.; Yoshii, H.; Zhezher, Y.; Zundel, Z.; Telescope Array Collaboration

2018-05-01

The Telescope Array (TA) observatory utilizes fluorescence detectors and surface detectors (SDs) to observe air showers produced by ultra high energy cosmic rays in Earth’s atmosphere. Cosmic-ray events observed in this way are termed hybrid data. The depth of air shower maximum is related to the mass of the primary particle that generates the shower. This paper reports on shower maxima data collected over 8.5 yr using the Black Rock Mesa and Long Ridge fluorescence detectors in conjunction with the array of SDs. We compare the means and standard deviations of the observed {X}\\max distributions with Monte Carlo {X}\\max distributions of unmixed protons, helium, nitrogen, and iron, all generated using the QGSJet II-04 hadronic model. We also perform an unbinned maximum likelihood test of the observed data, which is subjected to variable systematic shifting of the data {X}\\max distributions to allow us to test the full distributions, and compare them to the Monte Carlo to see which elements are not compatible with the observed data. For all energy bins, QGSJet II-04 protons are found to be compatible with TA hybrid data at the 95% confidence level after some systematic {X}\\max shifting of the data. Three other QGSJet II-04 elements are found to be compatible using the same test procedure in an energy range limited to the highest energies where data statistics are sparse.

Effects of shape, size, and pyrene doping on electronic properties of graphene nanoflakes.

PubMed

Kuamit, Thanawit; Ratanasak, Manussada; Rungnim, Chompoonut; Parasuk, Vudhichai

2017-11-25

Effects of size, shape, and pyrene doping on electronic properties of graphene nanoflakes (GNFs) were theoretically investigated using density functional theory method with PBE, B3PW91, and M06-2X functionals and cc-pVDZ basis set. Two shapes of zigzag GNFs, hexagonal (HGN) and rhomboidal (RGN), were considered. The energy band gap of GNF depends on shape and decreases with size. The HGN has larger band gap energy (1.23-3.96 eV) than the RGN (0.13-2.12 eV). The doping of pyrene and pyrene derivatives on both HGN and RGN was also studied. The adsorption energy of pyrene and pyrene derivatives on GNF does not depend on the shape of GNFs with energies between 21 and 27 kcal mol -1 . The substituent on pyrene enhances the binding to GNF but the strength does not depend on electron withdrawing or donating capability. The doping by pyrene and pyrene derivatives also shifts the HOMO and LUMO energies of GNFs. Both positive (destabilizing) and negative (stabilizing) shifts on HOMO and LUMO of GNFs were seen. The direction and magnitude of the shift do not follow the electron withdrawing and donating capability of pyrene substituents. However, only a slight shift was observed for doped RGN. A shift of 0.19 eV was noticed for HOMO of HGN doped with 1-aminopyrene (pyNH 2 ) and of 0.04 eV for LUMO of HGN doped with 1-pyrenecarboxylic acid (pyCOOH). Graphical Abstract HOMO and LUMO Energies of pyrene/pyrene derivatives doped Graphene Nanoflakes.

Time trends and factors in body mass index and obesity among children in China: 1997-2011.

PubMed

Wang, H; Xue, H; Du, S; Zhang, J; Wang, Y; Zhang, B

2017-06-01

Research on the shift in children's body mass index (BMI) distribution is limited and conditional mean models used in the previous research have limitations in capturing cross-distribution variations in effects. The objectives are to analyze the shift in Chinese children's BMI distribution and to test the associations between BMI distribution and other factors. We analyzed data collected from children 7 to 17 years old from the China Health and Nutrition Survey (CHNS) conducted in 1997, 2000, 2004, 2006, 2009 and 2011, from 2814 participants with 6799 observations. Longitudinal quantile regression (QR) was used to explore the effect of several factors on BMI trends in 2015. The BMI curves shift to the right in boys and girls, with the distributions becoming wider, indicating a higher proportion of children have become overweight. The 5th, 15th, 50th, 85th and 95th BMI percentile curves all shifted upward from 1997 to 2011, and the higher percentiles had greater increases. The prevalence of overweight and obesity increased in boys and girls between 1997 and 2011, from 6.5 to 15.5% in boys and from 4.6 to 10.4% in girls. Energy intake and parents' BMI levels had a positive association with children's BMI. Per capita income was positively associated with changes in BMI only at the upper percentiles of the BMI distributions in boys. Increased physical activity (PA) was associated with decreased BMI in girls. Children in China are becoming increasingly overweight. Energy intake, parental BMI, PA and early menarche age in girls are associated with elevated BMI in children.

A Comparative Assessment of the Role of Energy in Qatar's East Asian Foreign Relations: Case Studies on China, Japan and South Korea

NASA Astrophysics Data System (ADS)

Park, Rebekah

Energy is an important factor in international relations and recently the global energy paradigm has been seen to be shifting towards the East. In light of such change, a comparative assessment of the role of energy in Qatar' East Asian foreign relations will be conducted by taking China, Japan and South Korea as case studies. The research aimed to assess each of the bilateral relationship in terms of their origin and development in the energy sector generating an interpretation of their growing interdependence, taking into consideration the various domestic, regional and international influencing factors. At this level, LNG development and trade was adopted to see the extent of energy cooperation. In general, energy cooperation played the leading role in the three relationships, but to different degrees. Furthermore, all three bilateral relationship pertain to the 'complex interdependence approach' that is supported by the use of institutionalism and soft power.

Synthesis, NMR, FT-IR, X-ray structural characterization, DFT analysis and isomerism aspects of 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione.

PubMed

Barakat, Assem; Al-Najjar, Hany J; Al-Majid, Abdullah Mohammed; Soliman, Saied M; Mabkhot, Yahia Nasser; Shaik, Mohammed Rafi; Ghabbour, Hazem A; Fun, Hoong-Kun

2015-08-05

The synthesis and spectral characterization of the 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione;3 was reported. The solid state molecular structure of 3 was studied using X-ray crystallography. The relative stabilities of the seven possible isomers of 3 were calculated by DFT/B3LYP method using 6-311 G(d,p) basis set. The calculated total energies and thermodynamic parameters were used to predict the relative stabilities of these isomers. The effect of solvent polarity on the relative stability of these isomers was studied at the same level of theory using PCM. It was found that the keto form, (T0), is the most stable isomer both in the gaseous state and solution. In solution, the calculated total energies of all isomers are decreased indicating that all isomers are stabilized by the solvent effect. The vibrational spectra of the most stable isomer, 3(T0) are calculated using the same level of theory and the results are compared with the experimentally measured FTIR spectra. Good correlation was obtained between the experimental and calculated vibrational frequencies (R(2)=0.9992). The electronic spectra of 3(T0) in gas phase as well as in solutions were calculated using the TD-DFT method. All the predicted electronic transitions showed very little spectral shifts and increase in the intensity of absorption due to solvent effect. Also the (1)H- and (13)C-NMR chemical shifts of the stable isomer were calculated and the results were correlated with the experimental data. Good correlations between the experimental and calculated chemical shifts were obtained. Copyright © 2015 Elsevier B.V. All rights reserved.

Excitation energy shift and size difference of low-energy levels in p -shell Λ hypernuclei

NASA Astrophysics Data System (ADS)

Kanada-En'yo, Yoshiko

2018-02-01

Structures of low-lying 0 s -orbit Λ states in p -shell Λ hypernuclei (ZAΛ) are investigated by applying microscopic cluster models for nuclear structure and a single-channel folding potential model for a Λ particle. For A >10 systems, the size reduction of core nuclei is small, and the core polarization effect is regarded as a higher-order perturbation in the Λ binding. The present calculation qualitatively describes the systematic trend of experimental data for excitation energy change from Z-1A to ZAΛ, in A >10 systems. The energy change shows a clear correlation with the nuclear size difference between the ground and excited states. In Li7Λ and Be9Λ, the significant shrinkage of cluster structures occurs consistently with the prediction of other calculations.

The investigation of Ce doped ZnO crystal: The electronic, optical and magnetic properties

NASA Astrophysics Data System (ADS)

Wen, Jun-Qing; Zhang, Jian-Min; Qiu, Ze-Gang; Yang, Xu; Li, Zhi-Qin

2018-04-01

The electronic, optical and magnetic properties of Ce doped ZnO crystal have been studied by using first principles method. The research of formation energies show that Ce doped ZnO is energetically stable, and the formation energies reduce from 6.25% to 12.5% for Ce molar percentage. The energy band is still direct band gap after Ce doped, and band gap increases with the increase of Cesbnd Ce distance. The Fermi level moves upward into conduction band and the DOS moves to lower energy with the increase of Ce concentration, which showing the properties of n-type semiconductor. The calculated optical properties imply that Ce doped causes a red-shift of absorption peaks, and enhances the absorption of the visible light. The transition from ferromagnetic to antiferromagnetic has been found in Ce doped ZnO.

Mapping the Transmission Functions of Single-Molecule Junctions

DOE PAGES

Capozzi, Brian; Low, Jonathan Z.; Xia, Jianlong; ...

2016-06-08

Charge transport characteristics of single-molecule junctions are often governed by a transmission function that dictates the probability of electrons or holes tunneling across the junction. Here, we present a new and simple technique for measuring the transmission function of molecular junctions in the coherent tunneling limit, over an energy range of 2 eV around the Fermi energy. We create molecular junctions in an ionic environment with electrodes having different areas exposed, which results in the formation of electric double layers of dissimilar density on the two electrodes. This allows us to electrostatically shift the molecular resonance relative to the junctionmore » Fermi levels in a manner that depends on the sign of the applied bias, enabling us to map out the junction’s transmission function and determine the dominant orbital for charge transport in the molecular junction. We demonstrate this technique using two groups of molecules: one group having molecular resonance energies relatively far from EF and one group having molecular resonance energies within the accessible bias window. Our results compare well with previous electrochemical gating data and with transmission functions computed ab initio. Furthermore, with the second group of molecules, we are able to examine the behavior of a molecular junction as a resonance shifts into the bias window. This work provides a new, experimentally simple route for exploring the fundamentals of charge transport at the nanoscale.« less

Mapping the Transmission Functions of Single-Molecule Junctions

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

Capozzi, Brian; Low, Jonathan Z.; Xia, Jianlong

Charge transport characteristics of single-molecule junctions are often governed by a transmission function that dictates the probability of electrons or holes tunneling across the junction. Here, we present a new and simple technique for measuring the transmission function of molecular junctions in the coherent tunneling limit, over an energy range of 2 eV around the Fermi energy. We create molecular junctions in an ionic environment with electrodes having different areas exposed, which results in the formation of electric double layers of dissimilar density on the two electrodes. This allows us to electrostatically shift the molecular resonance relative to the junctionmore » Fermi levels in a manner that depends on the sign of the applied bias, enabling us to map out the junction’s transmission function and determine the dominant orbital for charge transport in the molecular junction. We demonstrate this technique using two groups of molecules: one group having molecular resonance energies relatively far from EF and one group having molecular resonance energies within the accessible bias window. Our results compare well with previous electrochemical gating data and with transmission functions computed ab initio. Furthermore, with the second group of molecules, we are able to examine the behavior of a molecular junction as a resonance shifts into the bias window. This work provides a new, experimentally simple route for exploring the fundamentals of charge transport at the nanoscale.« less

Mapping the Transmission Functions of Single-Molecule Junctions.

PubMed

Capozzi, Brian; Low, Jonathan Z; Xia, Jianlong; Liu, Zhen-Fei; Neaton, Jeffrey B; Campos, Luis M; Venkataraman, Latha

2016-06-08

Charge transport phenomena in single-molecule junctions are often dominated by tunneling, with a transmission function dictating the probability that electrons or holes tunnel through the junction. Here, we present a new and simple technique for measuring the transmission functions of molecular junctions in the coherent tunneling limit, over an energy range of 1.5 eV around the Fermi energy. We create molecular junctions in an ionic environment with electrodes having different exposed areas, which results in the formation of electric double layers of dissimilar density on the two electrodes. This allows us to electrostatically shift the molecular resonance relative to the junction Fermi levels in a manner that depends on the sign of the applied bias, enabling us to map out the junction's transmission function and determine the dominant orbital for charge transport in the molecular junction. We demonstrate this technique using two groups of molecules: one group having molecular resonance energies relatively far from EF and one group having molecular resonance energies within the accessible bias window. Our results compare well with previous electrochemical gating data and with transmission functions computed from first principles. Furthermore, with the second group of molecules, we are able to examine the behavior of a molecular junction as a resonance shifts into the bias window. This work provides a new, experimentally simple route for exploring the fundamentals of charge transport at the nanoscale.

Systems and methods for distributing power using photovoltaic resources and a shifting battery system

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

Mammoli, Andrea A.; Lavrova, Olga; Arellano, Brian

The present invention is an apparatus and method for delivering energy using a renewable resource. The method includes providing a photovoltaic energy source and applying energy storage to the photovoltaic energy source via a battery storage unit. The energy output from the photovoltaic energy source and the battery system is controlled using a battery control system. The battery control system predicts peak load, develops a schedule that includes when to begin discharging power and when to stop discharging power, shifts power to the battery storage unit when excess power is available, and prioritizes the functionality of the battery storage unitmore » and the photovoltaic energy source.« less

On non-local energy transfer via zonal flow in the Dimits shift

NASA Astrophysics Data System (ADS)

St-Onge, Denis A.

2017-10-01

The two-dimensional Terry-Horton equation is shown to exhibit the Dimits shift when suitably modified to capture both the nonlinear enhancement of zonal/drift-wave interactions and the existence of residual Rosenbluth-Hinton states. This phenomenon persists through numerous simplifications of the equation, including a quasilinear approximation as well as a four-mode truncation. It is shown that the use of an appropriate adiabatic electron response, for which the electrons are not affected by the flux-averaged potential, results in an nonlinearity that can efficiently transfer energy non-locally to length scales of the order of the sound radius. The size of the shift for the nonlinear system is heuristically calculated and found to be in excellent agreement with numerical solutions. The existence of the Dimits shift for this system is then understood as an ability of the unstable primary modes to efficiently couple to stable modes at smaller scales, and the shift ends when these stable modes eventually destabilize as the density gradient is increased. This non-local mechanism of energy transfer is argued to be generically important even for more physically complete systems.

Breath carbon stable isotope ratios identify changes in energy balance and substrate utilization in humans

USDA-ARS?s Scientific Manuscript database

Rapid detection of shifts in substrate utilization and energy balance would provide a compelling biofeedback tool to enable individuals to lose weight. In a pilot study, we tested whether the natural abundance of exhaled carbon stable isotope ratios (breath d13C values) reflects shifts between negat...

Measurement of key resonances for the 24Al(p ,γ )25Si reaction rate using in-beam γ -ray spectroscopy

NASA Astrophysics Data System (ADS)

Longfellow, B.; Gade, A.; Brown, B. A.; Richter, W. A.; Bazin, D.; Bender, P. C.; Bowry, M.; Elman, B.; Lunderberg, E.; Weisshaar, D.; Williams, S. J.

2018-05-01

Energy levels and branching ratios for the rp-process nucleus 25Si were determined from the reactions 9Be(26Si,25Si)X and 9Be(25Al,25Si)X using in-beam γ -ray spectroscopy with both high-efficiency and high-resolution detector arrays. Proton-unbound states at 3695(14) and 3802(11) keV were identified and assigned tentative spins and parities based on comparison to theory and the mirror nucleus. The 24Al(p ,γ )25Si reaction rate was calculated using the experimental states and states from charge-dependent USDA and USDB shell-model calculations with downward shifts of the 1 s1 /2 proton orbital to account for the observed Thomas-Ehrman shift, leading to a factor of 10-100 increase in rate for the temperature region of 0.22 GK as compared to a previous calculation. These shifts may be applicable to neighboring nuclei, impacting the proton capture rates in this region of the chart.

Substituent effects on the redox states of locally functionalized single-walled carbon nanotubes revealed by in situ photoluminescence spectroelectrochemistry.

PubMed

Shiraishi, Tomonari; Shiraki, Tomohiro; Nakashima, Naotoshi

2017-11-09

Single-walled carbon nanotubes (SWNTs) with local chemical modification have been recognized as a novel near infrared (NIR) photoluminescent nanomaterial due to the emergence of a new red-shifted photoluminescence (PL) with enhanced quantum yields. As a characteristic feature of the locally functionalized SWNTs (lf-SWNTs), PL wavelength changes occur with the structural dependence of the substituent structures in the modified aryl groups, showing up to a 60 nm peak shift according to an electronic property difference of the aryl groups. Up to now, however, the structural effect on the electronic states of the lf-SWNTs has been discussed only on the basis of theoretical calculations due to the very limited amount of modifications. Herein, we describe the successfully-determined electronic states of the aryl-modified lf-SWNTs with different substituents (Ar-X SWNTs) using an in situ PL spectroelectrochemical method based on electrochemical quenching of the PL intensities analyzed by the Nernst equation. In particular, we reveal that the local functionalization of (6,5)SWNTs induced potential changes in the energy levels of the HOMO and the LUMO by -23 to -38 meV and +20 to +22 meV, respectively, compared to those of the pristine SWNTs, which generates exciton trapping sites with narrower band gaps. Moreover, the HOMO levels of the Ar-X SWNTs specifically shift in a negative potential direction by 15 meV according to an enhancement of the electron-accepting property of the substituents in the aryl groups that corresponds to an increase in the Hammet substituent constants, suggesting the importance of the dipole effect from the aryl groups on the lf-SWNTs to the level shift of the frontier orbitals. Our method is a promising way to characterize the electronic features of the lf-SWNTs.

Focal changes in brain energy and phospholipid metabolism in first-episode schizophrenia: 31P-MRS chemical shift imaging study at 4 Tesla.

PubMed

Jensen, J Eric; Miller, Jodi; Williamson, Peter C; Neufeld, Richard W J; Menon, Ravi S; Malla, Ashok; Manchanda, Rahul; Schaefer, Betsy; Densmore, Maria; Drost, Dick J

2004-05-01

Membrane phospholipid and high-energy abnormalities measured with phosphorus magnetic resonance spectroscopy ((31)P-MRS) have been reported in patients with schizophrenia in several brain regions. Using improved imaging techniques, previously inaccessible brain regions were examined in patients with first-episode schizophrenia and healthy volunteers with 4.0 T (31)P-MRS. Brain spectra were collected in vivo from 15 patients with first-episode schizophrenia and 15 healthy volunteers from 15 cm(3) effective voxels in the thalamus, cerebellum, hippocampus, anterior/posterior cingulate, prefrontal cortex and parieto-occipital cortex. People with first-episode schizophrenia showed increased levels of glycerophosphocholine in the anterior cingulate. Inorganic phosphate, phosphocreatine and adenosine triphosphate concentrations were also increased in the anterior cingulate in this group. The increased phosphodiester and high-energy phosphate levels in the anterior cingulate of brains of people with first-episode schizophrenia may indicate neural overactivity in this region during the early stages of the illness, resulting in increased excitotoxic neural membrane breakdown.

Theoretical Study of Effect of Introducing π-Conjugation on Efficiency of Dye-Sensitized Solar Cell.

PubMed

Lee, Geon Hyeong; Kim, Young Sik

2018-09-01

In this study, phenoxazine (PXZ)-based dye sensitizers with triphenylamine (TPA) as a dual-electron donor and thiophen and benzothiadiazole (BTD) or 4,7-diethynylbenzo[c][1,2,5]thiadiazole (DEBT) as an electron acceptor (dye1, dye2, and dye3) were designed and investigated. dye3 can significantly stabilize the lowest unoccupied molecular orbital (LUMO) energy level of an organic dye. We used density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to better understand the factors responsible for the photovoltaic performance. The absorption spectrum of the dyes showed different forms because of the different energy levels of the molecular orbital (MO) of each dye and the intramolecular energy transfer (EnT). Among the three dyes, dye3 showed greater red-shift, broader absorption spectra, and higher molar extinction coefficient. These results indicate that adding a withdrawing unit and π-conjugation to a dye can result in good photovoltaic properties for dye-sensitized solar cells (DSSCs).

Relationship between thyroid stimulating hormone and night shift work.

PubMed

Moon, So-Hyun; Lee, Bum-Joon; Kim, Seong-Jin; Kim, Hwan-Cheol

2016-01-01

Night shift work has well-known adverse effects on health. However, few studies have investigated the relationship between thyroid diseases and night shift work. This study aimed to examine night shift workers and their changes in thyroid stimulating hormones (TSH) levels over time. Medical check-up data (2011-2015) were obtained from 967 female workers at a university hospital in Incheon, Korea. Data regarding TSH levels were extracted from the records, and 2015 was used as a reference point to determine night shift work status. The relationships between TSH levels and night shift work in each year were analyzed using the general linear model (GLM). The generalized estimating equation (GEE) was used to evaluate the repeated measurements over the 5-year period. The GEE analysis revealed that from 2011 to 2015, night shift workers had TSH levels that were 0.303 mIU/L higher than the levels of non-night shift workers (95 % CI: 0.087-0.519 mIU/L, p  = 0.006) after adjusting for age and department. When we used TSH levels of 4.5 ≥ mIU/L to identify subclinical hypothyroidism, night shift workers exhibited a 1.399 fold higher risk of subclinical hypothyroidism (95 % CI: 1.050-1.863, p  = 0.022), compared to their non-night shift counterparts. This result of this study suggests that night shift workers may have an increased risk of thyroid diseases, compared to non-night shift workers.

Keeping returns optimal: gain control exerted through sensitivity adjustments in the harbour porpoise auditory system

PubMed Central

Linnenschmidt, Meike; Beedholm, Kristian; Wahlberg, Magnus; Højer-Kristensen, Jakob; Nachtigall, Paul E.

2012-01-01

Animals that use echolocation (biosonar) listen to acoustic signals with a large range of intensities, because echo levels vary with the fourth power of the animal's distance to the target. In man-made sonar, engineers apply automatic gain control to stabilize the echo energy levels, thereby rendering them independent of distance to the target. Both toothed whales and bats vary the level of their echolocation clicks to compensate for the distance-related energy loss. By monitoring the auditory brainstem response (ABR) during a psychophysical task, we found that a harbour porpoise (Phocoena phocoena), in addition to adjusting the sound level of the outgoing signals up to 5.4 dB, also reduces its ABR threshold by 6 dB when the target distance doubles. This self-induced threshold shift increases the dynamic range of the biosonar system and compensates for half of the variation of energy that is caused by changes in the distance to the target. In combination with an increased source level as a function of target range, this helps the porpoise to maintain a stable echo-evoked ABR amplitude irrespective of target range, and is therefore probably an important tool enabling porpoises to efficiently analyse and classify received echoes. PMID:22279169

Deep-levels in gallium arsenide for device applications

NASA Astrophysics Data System (ADS)

McManis, Joseph Edward

Defects in semiconductors have been studied for over 40 years as a diagnostic of the quality of crystal growth. In this thesis, we investigate GaAs deep-levels specifically intended for devices. This thesis summarizes our efforts to characterize the near-infrared photoluminescence from deep-levels, study optical transitions via absorption, and fabricate and characterize deep-level light-emitting diodes (LEDs). This thesis also describes the first tunnel diodes which explicitly make use of GaAs deep-levels. Photoluminescence measurements of GaAs deep-levels showed a broad peak around a wavelength extending from 1.0--1.7 mum, which includes important wavelengths for fiber-optic communications (1.3--1.55 mum). Transmission measurements show the new result that very little of the radiative emission is self-absorbed. We measured the deep-level photoluminescence at several temperatures. We are also the first to report the internal quantum efficiency associated with the deep-level transitions. We have fabricated LEDs that, utilize the optical transitions of GaAs deep-levels. The electroluminescence spectra showed a broad peak from 1.0--1.7 mum at low currents, but the spectrum exhibited a blue-shift as the current was increased. To improve device performance, we designed an AlGaAs layer into the structure of the LEDs. The AlGaAs barrier layer acts as a resistive barrier so that the holes in the p-GaAs layer are swept away from underneath the gold p-contact. The AlGaAs layer also reduces the blue-shift by acting as a potential barrier so that only higher-energy holes are injected. We found that the LEDs with AlGaAs were brighter at long wavelengths, which was a significant improvement. Photoluminescence measurements show that the spectral blue-shift is not due to sample heating. We have developed a new physical model to explain the blue-shift: it is caused by Coloumb charging of the deep-centers. We have achieved the first tunnel diodes with which specifically utilize deep-levels in low-temperature-grown (LTG) GaAs. Our devices show the largest ever peak current density in a GaAs tunnel diode at room temperature. Our devices also show significant room-temperature peak-to-valley current ratios. The shape of the current-voltage characteristic and the properties of the optical emission enable us to determine the peak and valley transport mechanisms.

Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

DOE PAGES

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

2018-03-13

Here, we discuss perspectives and challenges in applying density functional theory for the calculation of spectroscopic properties of platinum group metal (PGM)-free electrocatalysts for oxygen reduction. More specifically, we discuss recent advances in the density functional theory calculations of core-level shifts in binding energies of N 1s electrons as measured by X-ray photoelectron spectroscopy. The link between the density functional theory calculations, the electrocatalytic performance of the catalysts, and structural analysis using modern spectroscopic techniques is expected to significantly increase our understanding of PGM-free catalysts at the molecular level.

Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

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

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

Here, we discuss perspectives and challenges in applying density functional theory for the calculation of spectroscopic properties of platinum group metal (PGM)-free electrocatalysts for oxygen reduction. More specifically, we discuss recent advances in the density functional theory calculations of core-level shifts in binding energies of N 1s electrons as measured by X-ray photoelectron spectroscopy. The link between the density functional theory calculations, the electrocatalytic performance of the catalysts, and structural analysis using modern spectroscopic techniques is expected to significantly increase our understanding of PGM-free catalysts at the molecular level.

VizieR Online Data Catalog: Stark broadening of XeVIII spectral lines (Dimitrijevic+, 2015)

NASA Astrophysics Data System (ADS)

Dimitrijevic, M. S.; Simic, Z.; Kovacevic, A.; Valjarevic, A.; Sahal-Brechot, S.

2018-01-01

By means of the code based on semiclassical perturbation theory we have calculated widths and shifts for 60 transitions of Xe VIII. The needed energy levels have been taken from Saloman (2004JPCRD..33..765S). Oscillator strengths have been calculated by using the method of Bates & Damgaard (1949RSPTA.242..101B) and the tables of Oertel & Shomo (1968ApJS...16..175O). For higher levels, oscillator strengths have been calculated according to Van Regemorter, Hoang Binh & Prud'homme (1979, J. Phys. B, 12, 1073). (1 data file).

Reduced Dirac equation and Lamb shift as off-mass-shell effect in quantum electrodynamics

NASA Astrophysics Data System (ADS)

Ni, Guang-Jiong; Xu, Jian-Jun; Lou, Sen-Yue

2011-02-01

Based on the accurate experimental data of energy-level differences in hydrogen-like atoms, especially the 1S—2S transitions of hydrogen and deuterium, the necessity of introducing a reduced Dirac equation with reduced mass as the substitution of original electron mass is stressed. Based on new cognition about the essence of special relativity, we provide a reasonable argument for the reduced Dirac equation to have two symmetries, the invariance under the (newly defined) space-time inversion and that under the pure space inversion, in a noninertial frame. By using the reduced Dirac equation and within the framework of quantum electrodynamics in covariant form, the Lamb shift can be evaluated (at one-loop level) as the radiative correction on a bound electron staying in an off-mass-shell state—-a new approach eliminating the infrared divergence. Hence the whole calculation, though with limited accuracy, is simplified, getting rid of all divergences and free of ambiguity.

Rovibrational bound states of SO2 isotopologues. II: Total angular momentum J = 11-20

NASA Astrophysics Data System (ADS)

Kumar, Praveen; Poirier, Bill

2015-11-01

In a two-part series, the rovibrational bound states of SO2 are investigated in comprehensive detail, for all four stable sulfur isotopes 32-34,36S. All low-lying rovibrational energy levels-both permutation-symmetry-allowed and not allowed-are computed, for all values of total angular momentum in the range J = 0-20. The calculations have carried out using the ScalIT suite of parallel codes. The present study (Paper II) examines the J = 11-20 rovibrational levels, providing symmetry and rovibrational labels for every computed state, relying on a new lambda-doublet splitting technique to make completely unambiguous assignments. Isotope shifts are analyzed, as is the validity of ;J-shifting; as a predictor of rotational fine structure. Among other ramifications, this work will facilitate understanding of mass-independent fractionation of sulfur isotopes (S-MIF) observed in the Archean rock record-particularly as this may have arisen from self shielding. S-MIF, in turn is highly relevant in the broader context of understanding the ;oxygen revolution;.

Energies and excited-state dynamics of 1Bu+, 1Bu- and 3Ag- states of carotenoids bound to LH2 antenna complexes from purple photosynthetic bacteria

NASA Astrophysics Data System (ADS)

Christiana, Rebecca; Miki, Takeshi; Kakitani, Yoshinori; Aoyagi, Shiho; Koyama, Yasushi; Limantara, Leenawaty

2009-10-01

Time-resolved pump-probe stimulated-emission and transient-absorption spectra were recorded after excitation with ˜30 fs pulses to the 1Bu+(0) and optically-forbidden diabatic levels of carotenoids, neurosporene, spheroidene and lycopene having n = 9-11 double bonds, bound to LH2 antenna complexes from Rhodobacter sphaeroides G1C, 2.4.1 and Rhodospirillum molischianum. The low-energy shift of stimulated emission from the covalent 1Bu-(0) and 3Ag-(0) levels slightly larger than that from the ionic 1Bu+(0) state suggests the polarization, whereas more efficient triplet generation suggests the twisting of the conjugated chain in Cars bound to the LH2 complexes, when compared to Cars free in solution.

The effect of β-saturated pyrrolic rings on the electronic structures and aromaticity of magnesium porphyrin derivatives: a density functional study.

PubMed

Wan, Liang; Qi, Dongdong; Zhang, Yuexing

2011-09-01

Density functional theory (DFT) calculation on the molecular structures, molecular orbitals, electronic absorption spectra, and magnetic properties of magnesium porphyrin (MgPor) and a series of five hydrogenated magnesium porphyrin complexes with different number of β-saturated pyrrolic rings, namely MgPor-β-1Hy, MgPor-β-opp-2Hy, MgPor-β-adj-2Hy, MgPor-β-3Hy, and MgPor-β-4Hy, clarifies the red-shift of the lowest energy absorption band from chlorophyll a to bacteriochlorophyll and reveals the strong chemical stability for both of them. The energy levels of highest occupied molecular orbitals (HOMO) and HOMO-1 for MgPor are reversed upon hydrogenation at β-positions (2 and 3, 7 and 8, 12 and 13, and 17 and 18) of porphyrin ring. Along with the increase of β-saturated pyrrolic rings from 1, 2, 3, to 4, the HOMO energy increases from -4.78 eV to -3.10 eV in a regular manner. In contrast, the lowest unoccupied molecular orbitals (LUMO) energy levels of MgPor, MgPor-β-1Hy, and MgPor-β-opp-2Hy are very similar with each other. As a result, the lowest energy absorption band involving main transition from HOMO to LUMO is red-shifted from MgPor-β-1Hy to MgPor-β-opp-2Hy which is representative of chlorophyll a and bacteriochlorophyll, respectively. Natural hydroporphyrins represented by MgPor, MgPor-β-1Hy, and MgPor-β-opp-2Hy have turned out to be aromatic and stable enough, in good accordance with the ubiquity of their derivatives in the nature. In contrast, MgPor-β-adj-2Hy, MgPor-β-3Hy, and MgPor-β-4Hy with relatively weak aromaticity seem to be unstable and therefore were not found in nature. Copyright © 2011 Elsevier Inc. All rights reserved.

Engineering the work function of buckled boron α-sheet by lithium adsorption: a first-principles investigation.

PubMed

Zheng, Bing; Yu, Hai-tao; Xie, Ying; Lian, Yong-fu

2014-11-26

First-principles density functional theory calculations were performed to study the effect of Li adsorption on the structural and electronic properties, particularly the work function, of boron α-sheet. The calculated binding energies indicated that boron α-sheet could be well stabilized by the adsorption of Li atoms. Furthermore, the work functions of Li-adsorbed boron α-sheets were observed to decrease drastically with increasing Li coverage. The work functions are lower than that of Mg and even, for some of them, lower than that of Ca, indicating a considerable potential application of Li-adsorbed boron α-sheets as field-emission and electrode materials. Based on the calculated geometric and electronic structures, we discuss in details some possible aspects affecting the work function. The Li coverage dependence of the work functions of Li-adsorbed boron α-sheets was further confirmed by electrostatic potential analyses. The relationship between the work function variation and the Fermi and vacuum energy level shifts was also discussed, and we observed that the variation of the work function is primarily associated with the shift of the Fermi energy level. It is the surface dipole formed by the interaction between adatoms and substrate that should be responsible for the observed variation of the work function, whereas the increasing negative charge and rumpling for boron α-sheet only play minor roles. Additionally, the effect of Li adatoms on the work function of boron α-sheet was confirmed to be much stronger than that of graphene or a graphene double layer.

Toward Two-Color Sub-Doppler Saturation Recovery Kinetics in CN (x, v = 0, J)

NASA Astrophysics Data System (ADS)

Xu, Hong; Forthomme, Damien; Sears, Trevor; Hall, Gregory; Dagdigian, Paul

2015-06-01

Collision-induced rotational energy transfer among rotational levels of ground state CN (X 2σ+, v = 0) radicals has been probed by saturation recovery experiments, using high-resolution, polarized transient FM spectroscopy to probe the recovery of population and the decay of alignment following ns pulsed laser depletion of selected CN rotational levels. Despite the lack of Doppler selection in the pulsed depletion and the thermal distribution of collision velocities, the recovery kinetics are found to depend on the probed Doppler shift of the depleted signal. The observed Doppler-shift-dependent recovery rates are a measure of the velocity dependence of the inelastic cross sections, combined with the moderating effects of velocity-changing elastic collisions. New experiments are underway, in which the pulsed saturation is performed with sub-Doppler velocity selection. The time evolution of the spectral hole bleached in the initially thermal CN absorption spectrum can characterize speed-dependent inelastic collisions along with competing elastic velocity-changing collisions, all as a function of the initially bleached velocity group and rotational state. The initial time evolution of the depletion recovery spectrum can be compared to a stochastic model, using differential cross sections for elastic scattering as well as speed-dependent total inelastic cross sections, derived from ab initio scattering calculations. Progress to date will be reported. Acknowledgments: Work at Brookhaven National Laboratory was carried out under Contract No. DE-AC02-98CH10886 and DE-SC0012704 with the U.S. Department of Energy and supported by its Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences.

A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds.

PubMed

Wang, Changwei; Danovich, David; Shaik, Sason; Mo, Yirong

2017-04-11

Typical hydrogen and halogen bonds exhibit red-shifts of their vibrational frequencies upon the formation of hydrogen and halogen bonding complexes (denoted as D···Y-A, Y = H and X). The finding of blue-shifts in certain complexes is of significant interest, which has led to numerous studies of the origins of the phenomenon. Because charge transfer mixing (i.e., hyperconjugation in bonding systems) has been regarded as one of the key forces, it would be illuminating to compare the structures and vibrational frequencies in bonding complexes with the charge transfer effect "turned on" and "turned off". Turning off the charge transfer mixing can be achieved by employing the block-localized wave function (BLW) method, which is an ab initio valence bond (VB) method. Further, with the BLW method, the overall stability gained in the formation of a complex can be analyzed in terms of a few physically meaningful terms. Thus, the BLW method provides a unified and physically lucid way to explore the nature of red- and blue-shifting phenomena in both hydrogen and halogen bonding complexes. In this study, a direct correlation between the total stability and the variation of the Y-A bond length is established based on our BLW computations, and the consistent roles of all energy components are clarified. The n(D) → σ*(Y-A) electron transfer stretches the Y-A bond, while the polarization due to the approach of interacting moieties reduces the HOMO-LUMO gap and results in a stronger orbital mixing within the YA monomer. As a consequence, both the charge transfer and polarization stabilize bonding systems with the Y-A bond stretched and red-shift the vibrational frequency of the Y-A bond. Notably, the energy of the frozen wave function is the only energy component which prefers the shrinking of the Y-A bond and thus is responsible for the associated blue-shifting. The total variations of the Y-A bond length and the corresponding stretching vibrational frequency are thus determined by the competition between the frozen-energy term and the sum of polarization and charge transfer energy terms. Because the frozen energy is composed of electrostatic and Pauli exchange interactions and frequency shifting is a long-range phenomenon, we conclude that long-range electrostatic interaction is the driving force behind the frozen energy term.

The benefits of grid-scale storage on Oahu

DOE PAGES

Ellison, James F.; Rashkin, Lee J.; Serio, Joseph; ...

2017-12-23

The Hawaiian Electric Company intends to procure grid-scale Battery Energy Storage System (“BESS”) capacity. The purpose of this study is to determine whether providing contingency reserve or time-of-day shifting is of more benefit to the Oahu grid, and to better understand the relationship between BESS size and level of benefit. This is an independent study by Sandia, and is not being used to support the regulatory case for BESS capacity by Hawaiian Electric. The study team created a production cost model of the Oahu grid using data primarily from the Hawaiian Electric Company. The proposed BESS supplied contingency reserve inmore » one set of runs and time-of-day shifting in another. Supplying contingency reserve led to larger savings than time-of-day energy shifting. Assuming a renewable reserve and a quick-start reserve, and $15/MMBtu for Low-Sulphur Fuel Oil, the 50-MW/25-MWh, 100-MW/50-MWh, and 150-MW/75-MWh systems supplying contingency reserve provided, respectively, savings of 9.6, 15.6, and 18.3 million USD over system year 2018. Over the range of fuel prices tested, these cost savings were found to be directly proportional to the cost of fuel. Lastly, as the focus is the operational benefit of BESS capacity, the capacity value of the BESS was not included in benefit calculations.« less

The benefits of grid-scale storage on Oahu

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

Ellison, James F.; Rashkin, Lee J.; Serio, Joseph

The Hawaiian Electric Company intends to procure grid-scale Battery Energy Storage System (“BESS”) capacity. The purpose of this study is to determine whether providing contingency reserve or time-of-day shifting is of more benefit to the Oahu grid, and to better understand the relationship between BESS size and level of benefit. This is an independent study by Sandia, and is not being used to support the regulatory case for BESS capacity by Hawaiian Electric. The study team created a production cost model of the Oahu grid using data primarily from the Hawaiian Electric Company. The proposed BESS supplied contingency reserve inmore » one set of runs and time-of-day shifting in another. Supplying contingency reserve led to larger savings than time-of-day energy shifting. Assuming a renewable reserve and a quick-start reserve, and $15/MMBtu for Low-Sulphur Fuel Oil, the 50-MW/25-MWh, 100-MW/50-MWh, and 150-MW/75-MWh systems supplying contingency reserve provided, respectively, savings of 9.6, 15.6, and 18.3 million USD over system year 2018. Over the range of fuel prices tested, these cost savings were found to be directly proportional to the cost of fuel. Lastly, as the focus is the operational benefit of BESS capacity, the capacity value of the BESS was not included in benefit calculations.« less

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies.

PubMed

Pueyo Bellafont, Noèlia; Bagus, Paul S; Illas, Francesc

2015-06-07

A systematic study of the N(1s) core level binding energies (BE's) in a broad series of molecules is presented employing Hartree-Fock (HF) and the B3LYP, PBE0, and LC-BPBE density functional theory (DFT) based methods with a near HF basis set. The results show that all these methods give reasonably accurate BE's with B3LYP being slightly better than HF but with both PBE0 and LCBPBE being poorer than HF. A rigorous and general decomposition of core level binding energy values into initial and final state contributions to the BE's is proposed that can be used within either HF or DFT methods. The results show that Koopmans' theorem does not hold for the Kohn-Sham eigenvalues. Consequently, Kohn-Sham orbital energies of core orbitals do not provide estimates of the initial state contribution to core level BE's; hence, they cannot be used to decompose initial and final state contributions to BE's. However, when the initial state contribution to DFT BE's is properly defined, the decompositions of initial and final state contributions given by DFT, with several different functionals, are very similar to those obtained with HF. Furthermore, it is shown that the differences of Kohn-Sham orbital energies taken with respect to a common reference do follow the trend of the properly calculated initial state contributions. These conclusions are especially important for condensed phase systems where our results validate the use of band structure calculations to determine initial state contributions to BE shifts.

Application of the N-quantum approximation to the proton radius problem

NASA Astrophysics Data System (ADS)

Cowen, Steven

This thesis is organized into three parts: 1. Introduction and bound state calculations of electronic and muonic hydrogen, 2. Bound states in motion, and 3.Treatment of soft photons. In the first part, we apply the N-Quantum Approximation (NQA) to electronic and muonic hydrogen and search for any new corrections to energy levels that could account for the 0.31 meV discrepancy of the proton radius problem. We derive a bound state equation and compare our numerical solutions and wave functions to those of the Dirac equation. We find NQA Lamb shift diagrams and calculate the associated energy shift contributions. We do not find any new corrections large enough to account for the discrepancy. In part 2, we discuss the effects of motion on bound states using the NQA. We find classical Lorentz contraction of the lowest order NQA wave function. Finally, in part 3, we develop a clothing transformation for interacting fields in order to produce the correct asymptotic limits. We find the clothing eliminates a trilinear interacting Hamiltonian term and produces a quadrilinear soft photon interaction term.

Structural and electronic properties of AlN(0001) surface under partial N coverage as determined by ab initio approach

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

Strak, Pawel; Sakowski, Konrad; Kempisty, Pawel

2015-09-07

Properties of bare and nitrogen-covered Al-terminated AlN(0001) surface were determined using density functional theory (DFT) calculations. At a low nitrogen coverage, the Fermi level is pinned by Al broken bond states located below conduction band minimum. Adsorption of nitrogen is dissociative with an energy gain of 6.05 eV/molecule at a H3 site creating an overlap with states of three neighboring Al surface atoms. During this adsorption, electrons are transferred from Al broken bond to topmost N adatom states. Accompanying charge transfer depends on the Fermi level. In accordance with electron counting rule (ECR), the DFT results confirm the Fermi levelmore » is not pinned at the critical value of nitrogen coverage θ{sub N}(1) = 1/4 monolayer (ML), but it is shifted from an Al-broken bond state to Np{sub z} state. The equilibrium thermodynamic potential of nitrogen in vapor depends drastically on the Fermi level pinning being shifted by about 4 eV for an ECR state at 1/4 ML coverage. For coverage above 1/4 ML, adsorption is molecular with an energy gain of 1.5 eV at a skewed on-top position above an Al surface atom. Electronic states of the admolecule are occupied as in the free molecule, no electron transfer occurs and adsorption of a N{sub 2} molecule does not depend on the Fermi level. The equilibrium pressure of molecular nitrogen above an AlN(0001) surface depends critically on the Fermi level position, being very low and very high for low and high coverage, respectively. From this fact, one can conclude that at typical growth conditions, the Fermi level is not pinned, and the adsorption and incorporation of impurities depend on the position of Fermi level in the bulk.« less

Luminescence and scintillation characteristics of (GdxY3-x)Al2Ga3O12:Ce (x = 1,2,3) single crystals

NASA Astrophysics Data System (ADS)

Chewpraditkul, Warut; Pattanaboonmee, Nakarin; Sakthong, Ongsa; Chewpraditkul, Weerapong; Szczesniak, Tomasz; Moszynski, Marek; Kamada, Kei; Yoshikawa, Akira; Nikl, Martin

2018-02-01

The luminescence and scintillation characteristics of Czochralski-grown (GdxY3-x)Al2Ga3O12:Ce (x = 1,2,3) single crystals are presented. With increasing Gd content in this garnet host, the 5d2 absorption band was blue-shifted while the 5d1 absorption and 5d1 → 4f emission bands were red-shifted due to an increase in the crystal field splitting of the 5d levels. In addition, the luminescence quenching temperature of the Ce3+emission and activation energy for thermal quenching decreased with increasing Gd content. The Gd3+ → Ce3+ energy transfer was evidenced by photoluminescence excitation spectra of Ce3+ emission. At 662 keV γ - rays, the light yield (LY) of 48,600 ph/MeV and energy resolution of 6.5% was measured for a Gd3Al2Ga3O12:Ce crystal. Scintillation decay measurements were performed using the time-correlated single photon counting technique. Superior time resolution of Gd3Al2Ga3O12:Ce is due to its high LY and fast scintillation response. The total mass attenuation coefficients at 60 and 662 keV γ - rays were also determined.

Utilization of wavelength-shifting fibers coupled to ZnS(Ag) and plastic scintillator for simultaneous detection of alpha/beta particles

NASA Astrophysics Data System (ADS)

Ifergan, Y.; Dadon, S.; Israelashvili, I.; Osovizky, A.; Gonen, E.; Yehuda-Zada, Y.; Smadja, D.; Knafo, Y.; Ginzburg, D.; Kadmon, Y.; Cohen, Y.; Mazor, T.

2015-06-01

Low level radioactive surface contamination measurements require lightweight, large area and high efficiency detector. In most existing scintillation detectors there is a tradeoff between effective area and scintillation light collection. By using wavelength shifting (WLS) fibers the scintillation light may be collected efficiently also in a large area detector. In this study, WLS fibers were coupled to a beta sensitive plastic scintillator layer and to a alpha sensitive silver-activated zinc sulfide ZnS(Ag) layer for detecting both alpha and beta particles. The WLS fibers collect the scintillation light from the whole detector and transfer it to a single PMT. This first prototype unique configuration enables monitoring radioactive contaminated surfaces by both sides of the detector and provides high gamma rejection. In this paper, the detector structure, as well as the detector's measured linear response, will be described. The measured detection efficiency of 238Pu alpha particles (5.5 MeV) is 63%. The measured detection efficiency for beta particles is 89% for 90Sr-90Y (average energy of 195.8 keV, 934.8 keV), 50% for 36Cl (average energy of 251.3 keV), and 35% for 137Cs (average energy of 156.8 keV).

High pressure luminescence of Nd3+ in YAlO3 perovskite nanocrystals: A crystal-field analysis

NASA Astrophysics Data System (ADS)

Hernández-Rodríguez, Miguel A.; Muñoz-Santiuste, Juan E.; Lavín, Víctor; Lozano-Gorrín, Antonio D.; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Venkatramu, Vemula; Martín, Inocencio R.; Rodríguez-Mendoza, Ulises R.

2018-01-01

Pressure-induced energy blue- and red-shifts of the 4F3/2 → 4I9/2,11/2 near-infrared emission lines of Nd3+ ions in YAlO3 perovskite nano-particles have been measured from ambient conditions up to 29 GPa. Different positive and negative linear pressure coefficients have been calibrated for the emission lines and related to pressure-induced changes in the interactions between those Nd3+ ions and their twelve oxygen ligands at the yttrium site. Potentiality of the simple overlap model, combined with ab initio structural calculations, in the description of the effects of these interactions on the energy levels and luminescence properties of the optically active Nd3+ ion is emphasized. Simulations show how the energies of the 4f3 ground configuration and the barycenters of the multiplets increase with pressure, whereas the Coulomb interaction between f-electrons decreases and the crystal-field strength increases. All these effects combined explain the wavelength blue-shifts of some near-infrared emission lines of Nd3+ ions. Large pressure rates of various emission lines suggest that a YAlO3 perovskite nano-crystal can be a potential candidate for near-infrared optical pressure sensors.

Förster resonance energy transfer: Role of diffusion of fluorophore orientation and separation in observed shifts of FRET efficiency

DOE PAGES

Wallace, Bram; Atzberger, Paul J.; D’Auria, Sabato

2017-05-19

Forster resonance energy transfer (FRET) is a widely used single-molecule technique for measuring nanoscale distances from changes in the non-radiative transfer of energy between donor and acceptor fluorophores. For macromolecules and complexes this observed transfer efficiency is used to infer changes in molecular conformation under differing experimental conditions. But, sometimes shifts are observed in the FRET efficiency even when there is strong experimental evidence that the molecular conformational state is unchanged. Here, we investigate ways in which such discrepancies can arise from kinetic effects. We show that significant shifts can arise from the interplay between excitation kinetics, orientation diffusion ofmore » fluorophores, separation diffusion of fluorophores, and non-emitting quenching.« less

Förster resonance energy transfer: Role of diffusion of fluorophore orientation and separation in observed shifts of FRET efficiency

PubMed Central

Wallace, Bram

2017-01-01

Förster resonance energy transfer (FRET) is a widely used single-molecule technique for measuring nanoscale distances from changes in the non-radiative transfer of energy between donor and acceptor fluorophores. For macromolecules and complexes this observed transfer efficiency is used to infer changes in molecular conformation under differing experimental conditions. However, sometimes shifts are observed in the FRET efficiency even when there is strong experimental evidence that the molecular conformational state is unchanged. We investigate ways in which such discrepancies can arise from kinetic effects. We show that significant shifts can arise from the interplay between excitation kinetics, orientation diffusion of fluorophores, separation diffusion of fluorophores, and non-emitting quenching. PMID:28542211

A method for modelling peak signal statistics on a mobile satellite transponder

NASA Technical Reports Server (NTRS)

Bilodeau, Andre; Lecours, Michel; Pelletier, Marcel; Delisle, Gilles Y.

1990-01-01

A simulation method is proposed. The simulation was developed to model the peak duration and energy content of signal peaks in a mobile communication satellite operating in a Frequency Division Multiple Access (FDMA) mode and presents an estimate of those power peaks for a system where the channels are modeled as band limited Gaussian noise, which is taken as a reasonable representation for Amplitude Commanded Single Sideband (ACSSB), Minimum Shift Keying (MSK), or Phase Shift Keying (PSK) modulated signals. The simulation results show that, under this hypothesis, the level of the signal power peaks for 10 percent, 1 percent, and 0.1 percent of the time are well described by a Rayleigh law and that their duration is extremely short and inversely proportional to the total FDM system bandwidth.

Work on a quantum dipole by a single-photon pulse.

PubMed

Valente, D; Brito, F; Ferreira, R; Werlang, T

2018-06-01

Energy transfer from a quantized field to a quantized dipole is investigated. We find that a single photon can transfer energy to a two-level dipole by inducing a dynamic Stark shift, going beyond the well-known absorption and emission processes. A quantum thermodynamical perspective allows us to unravel these two energy transfer mechanisms and to identify the former as a generalized work and the latter as a generalized heat. We show two necessary conditions for the generalized work transfer by a single photon to occur, namely, off-resonance and finite linewidth of the pulse. We also show that the generalized work performed by a single-photon pulse equals the reactive (dispersive) contribution of the work performed by a semiclassical pulse in the low-excitation regime.

Synthesis and Properties of Water-Soluble Blue-Emitting Mn-Alloyed CdTe Quantum Dots.

PubMed

Tynkevych, Olena; Karavan, Volodymyr; Vorona, Igor; Filonenko, Svitlana; Khalavka, Yuriy

2018-05-02

In this work, we prepared CdTe quantum dots, and series of Cd 1-x Mn x Te-alloyed quantum dots with narrow size distribution by an ion-exchange reaction in water solution. We found that the photoluminescence peaks are shifted to higher energies with the increasing Mn 2+ content. So far, this is the first report of blue-emitting CdTe-based quantum dots. By means of cyclic voltammetry, we detected features of electrochemical activity of manganese energy levels formed inside the Cd 1-x Mn x Te-alloyed quantum dot band gap. This allowed us to estimate their energy position. We also demonstrate paramagnetic behavior for Cd 1-x Mn x Te-alloyed quantum dots which confirmed the successful ion-exchange reaction.

Transcriptional coupling of synaptic transmission and energy metabolism: role of nuclear respiratory factor 1 in co-regulating neuronal nitric oxide synthase and cytochrome c oxidase genes in neurons.

PubMed

Dhar, Shilpa S; Liang, Huan Ling; Wong-Riley, Margaret T T

2009-10-01

Neuronal activity is highly dependent on energy metabolism; yet, the two processes have traditionally been regarded as independently regulated at the transcriptional level. Recently, we found that the same transcription factor, nuclear respiratory factor 1 (NRF-1) co-regulates an important energy-generating enzyme, cytochrome c oxidase, as well as critical subunits of glutamatergic receptors. The present study tests our hypothesis that the co-regulation extends to the next level of glutamatergic synapses, namely, neuronal nitric oxide synthase, which generates nitric oxide as a downstream signaling molecule. Using in silico analysis, electrophoretic mobility shift assay, chromatin immunoprecipitation, promoter mutations, and NRF-1 silencing, we documented that NRF-1 functionally bound to Nos1, but not Nos2 (inducible) and Nos3 (endothelial) gene promoters. Both COX and Nos1 transcripts were up-regulated by depolarizing KCl treatment and down-regulated by TTX-mediated impulse blockade in neurons. However, NRF-1 silencing blocked the up-regulation of both Nos1 and COX induced by KCl depolarization, and over-expression of NRF-1 rescued both Nos1 and COX transcripts down-regulated by TTX. These findings are consistent with our hypothesis that synaptic neuronal transmission and energy metabolism are tightly coupled at the molecular level.

Resummation of divergent perturbation series: Application to the vibrational states of H{sub 2}CO molecule

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

Duchko, A. N.; V.E. Zuev Institute of Atmospheric Optics, Tomsk; Bykov, A. D., E-mail: adbykov@rambler.ru

2015-10-21

Large-order Rayleigh–Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H{sub 2}CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonancemore » mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm{sup −1}), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.« less

Band gap narrowing in n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si

NASA Astrophysics Data System (ADS)

Persson, C.; Lindefelt, U.; Sernelius, B. E.

1999-10-01

Doping-induced energy shifts of the conduction band minimum and the valence band maximum have been calculated for n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si. The narrowing of the fundamental band gap and of the optical band gap are presented as functions of ionized impurity concentration. The calculations go beyond the common parabolic treatments of the ground state energy dispersion by using energy dispersion and overlap integrals from band structure calculations. The nonparabolic valence band curvatures influence strongly the energy shifts especially in p-type materials. The utilized method is based on a zero-temperature Green's function formalism within the random phase approximation with local field correction according to Hubbard. We have parametrized the shifts of the conduction and the valence bands and made comparisons with recently published results from a semi-empirical model.

Water line positions in the 782-840 nm region

NASA Astrophysics Data System (ADS)

Hu, S.-M.; Chen, B.; Tan, Y.; Wang, J.; Cheng, C.-F.; Liu, A.-W.

2015-10-01

A set of water transitions in the 782-840 nm region, including 38 H216O lines, 12 HD16O lines, and 30 D216O lines, were recorded with a cavity ring-down spectrometer calibrated using precise atomic lines. Absolute frequencies of the lines were determined with an accuracy of about 5 MHz. Systematic shifts were found in the line positions given in the HITRAN database and the upper energy levels given in recent MARVEL studies.

Lamb Shift of n = 1 and n = 2 States of Hydrogen-like Atoms, 1 ≤ Z ≤ 110

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

Yerokhin, V. A.; Shabaev, V. M.

2015-09-15

Theoretical energy levels of the n = 1 and n = 2 states of hydrogen-like atoms with the nuclear charge numbers 1 ≤ Z ≤ 110 are tabulated. The tabulation is based on ab initio quantum electrodynamics calculations performed to all orders in the nuclear binding strength parameter Zα, where α is the fine structure constant. Theoretical errors due to various effects are critically examined and estimated.

Tautomerism and spectroscopic properties of the immunosuppressant azathioprine.

PubMed

Makhyoun, Mohamed A; Massoud, Raghdaa A; Soliman, Saied M

2013-10-01

The molecular structure and the relative stabilities of the four possible tautomers of the immunosuppressant azathioprine (AZA) are calculated by DFT/B3LYP method using different basis sets. The results of the energy analysis and thermodynamic treatment of the obtained data are used to predict the relative stabilities of the AZA tautomers. The effect of solvents such as DMSO and water on the stability of the AZA tautomers was studied using the polarized continuum method (PCM) at the same level of theory. The calculation predicted that, the total energies of all tautomers are decreased indicating that all tautomers are more or less stabilized by the solvent effect. The vibrational spectra of AZA are calculated using the same level of theory and the results are compared with the experimentally measured FTIR spectra. Good correlation is obtained between the experimental and calculated vibrational frequencies (R(2)=0.997). The electronic spectra of AZA in gas phase and in methanol as solvent are calculated using the TD-DFT method. The calculations predicted bathochromic shift in all the spectral bands in presence of solvent compared to the gas phase. Also the NMR spectra of all tautomers are calculated and the results are correlated with the experimental NMR chemical shifts where the most stable tautomer gives the best correlation coefficient (R(2)=0.996). Copyright © 2013 Elsevier B.V. All rights reserved.

A two-phase control algorithm for gear-shifting in a novel multi-speed transmission for electric vehicles

NASA Astrophysics Data System (ADS)

Roozegar, M.; Angeles, J.

2018-05-01

In light of the current low energy-storage capacity of electric batteries, multi-speed transmissions (MSTs) are being considered for applications in electric vehicles (EVs), since MSTs decrease the energy consumption of the EV via gear-shifting. Nonetheless, swiftness and seamlessness are the major concerns in gear-shifting. This study focuses on developing a gear-shifting control scheme for a novel MST designed for EVs. The main advantages of the proposed MST are simplicity and modularity. Firstly, the dynamics model of the transmission is formulated. Then, a two-phase algorithm is proposed for shifting between each two gear ratios, which guarantees a smooth and swift shift. In other words, a separate control set is applied for shifting between each gear pair, which includes two independent PID controllers, tuned using trial-and-error and a genetic algorithm (GA), for the two steps of the algorithm and a switch. A supervisory controller is also employed to choose the proper PID gains, called PID gain-scheduling. Simulation results for various controllers and conditions are reported and compared, indicating that the proposed scheme is highly promising for a desired gear-shifting even in the presence of an unknown external disturbance.

Electronic properties and bonding in Zr Hx thin films investigated by valence-band x-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Magnuson, Martin; Schmidt, Susann; Hultman, Lars; Högberg, Hans

2017-11-01

The electronic structure and chemical bonding in reactively magnetron sputtered Zr Hx (x =0.15 , 0.30, 1.16) thin films with oxygen content as low as 0.2 at.% are investigated by 4d valence band, shallow 4p core-level, and 3d core-level x-ray photoelectron spectroscopy. With increasing hydrogen content, we observe significant reduction of the 4d valence states close to the Fermi level as a result of redistribution of intensity toward the H 1s-Zr 4d hybridization region at ˜6 eV below the Fermi level. For low hydrogen content (x =0.15 , 0.30), the films consist of a superposition of hexagonal closest-packed metal (α phase) and understoichiometric δ -Zr Hx (Ca F2 -type structure) phases, while for x =1.16 , the films form single-phase Zr Hx that largely resembles that of stoichiometric δ -Zr H2 phase. We show that the cubic δ -Zr Hx phase is metastable as thin film up to x =1.16 , while for higher H contents the structure is predicted to be tetragonally distorted. For the investigated Zr H1.16 film, we find chemical shifts of 0.68 and 0.51 eV toward higher binding energies for the Zr 4 p3 /2 and 3 d5 /2 peak positions, respectively. Compared to the Zr metal binding energies of 27.26 and 178.87 eV, this signifies a charge transfer from Zr to H atoms. The change in the electronic structure, spectral line shapes, and chemical shifts as a function of hydrogen content is discussed in relation to the charge transfer from Zr to H that affects the conductivity by charge redistribution in the valence band.

Optimal subhourly electricity resource dispatch under multiple price signals with high renewable generation availability

DOE PAGES

Chassin, David P.; Behboodi, Sahand; Djilali, Ned

2018-01-28

This article proposes a system-wide optimal resource dispatch strategy that enables a shift from a primarily energy cost-based approach, to a strategy using simultaneous price signals for energy, power and ramping behavior. A formal method to compute the optimal sub-hourly power trajectory is derived for a system when the price of energy and ramping are both significant. Optimal control functions are obtained in both time and frequency domains, and a discrete-time solution suitable for periodic feedback control systems is presented. The method is applied to North America Western Interconnection for the planning year 2024, and it is shown that anmore » optimal dispatch strategy that simultaneously considers both the cost of energy and the cost of ramping leads to significant cost savings in systems with high levels of renewable generation: the savings exceed 25% of the total system operating cost for a 50% renewables scenario.« less

Optimal subhourly electricity resource dispatch under multiple price signals with high renewable generation availability

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

Chassin, David P.; Behboodi, Sahand; Djilali, Ned

This article proposes a system-wide optimal resource dispatch strategy that enables a shift from a primarily energy cost-based approach, to a strategy using simultaneous price signals for energy, power and ramping behavior. A formal method to compute the optimal sub-hourly power trajectory is derived for a system when the price of energy and ramping are both significant. Optimal control functions are obtained in both time and frequency domains, and a discrete-time solution suitable for periodic feedback control systems is presented. The method is applied to North America Western Interconnection for the planning year 2024, and it is shown that anmore » optimal dispatch strategy that simultaneously considers both the cost of energy and the cost of ramping leads to significant cost savings in systems with high levels of renewable generation: the savings exceed 25% of the total system operating cost for a 50% renewables scenario.« less

Effect of doping on electronic properties of HgSe

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

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com

2016-05-23

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less

Fish protein intake induces fast-muscle hypertrophy and reduces liver lipids and serum glucose levels in rats.

PubMed

Kawabata, Fuminori; Mizushige, Takafumi; Uozumi, Keisuke; Hayamizu, Kohsuke; Han, Li; Tsuji, Tomoko; Kishida, Taro

2015-01-01

In our previous study, fish protein was proven to reduce serum lipids and body fat accumulation by skeletal muscle hypertrophy and enhancing basal energy expenditure in rats. In the present study, we examined the precise effects of fish protein intake on different skeletal muscle fiber types and metabolic gene expression of the muscle. Fish protein increased fast-twitch muscle weight, reduced liver triglycerides and serum glucose levels, compared with the casein diet after 6 or 8 weeks of feeding. Furthermore, fish protein upregulated the gene expressions of a fast-twitch muscle-type marker and a glucose transporter in the muscle. These results suggest that fish protein induces fast-muscle hypertrophy, and the enhancement of basal energy expenditure by muscle hypertrophy and the increase in muscle glucose uptake reduced liver lipids and serum glucose levels. The present results also imply that fish protein intake causes a slow-to-fast shift in muscle fiber type.

Robust p-type doping of copper oxide using nitrogen implantation

NASA Astrophysics Data System (ADS)

Jorge, Marina; Polyakov, Stanislav M.; Cooil, Simon; Schenk, Alex K.; Edmonds, Mark; Thomsen, Lars; Mazzola, Federico; Wells, Justin W.

2017-07-01

We demonstrate robust p-type doping of Cu2O using low/medium energy ion implantation. Samples are made by controlled oxidation of annealed Cu metal foils, which results in Cu2O with levels of doping close to intrinsic. Samples are then implanted with nitrogen ions using a kinetic energy in the few keV range. Using this method, we are able to produce very high levels of doping, as evidenced by a 350 meV shift in the Fermi level towards the VB maximum. The robustness of the nitrogen implanted samples are tested by exposing them to atmospheric contaminants, and elevated temperatures. The samples are found to survive an increase in temperature of many hundreds of degrees. The robustness of the samples, combined with the fact that the materials used are safe, abundant and non-toxic and that the methods used for the growth of Cu2O and N+ implantation are simple and cheap to implement industrially, underlines the potential of Cu2O:N for affordable intermediate band photovoltaics.

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

NASA Astrophysics Data System (ADS)

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.

Effects of quantum confinement and shape on band gap of core/shell quantum dots and nanowires

NASA Astrophysics Data System (ADS)

Gao, Faming

2011-05-01

A quantum confinement model for nanocrystals developed is extended to study for the optical gap shifts in core/shell quantum dots and nanowires. The chemical bond properties and gap shifts in the InP/ZnS, CdSe/CdS, CdSe/ZnS, and CdTe/ZnS core/shell quantum dots are calculated in detail. The calculated band gaps are in excellent agreement with experimental values. The effects of structural taping and twinning on quantum confinement of InP and Si nanowires are elucidated. It is found theoretically that a competition between the positive Kubo energy-gap shift and the negative surface energy shift plays the crucial role in the optical gaps of these nanosystems.

On non-local energy transfer via zonal flow in the Dimits shift

DOE PAGES

St-Onge, Denis A.

2017-10-10

The two-dimensional Terry–Horton equation is shown to exhibit the Dimits shift when suitably modified to capture both the nonlinear enhancement of zonal/drift-wave interactions and the existence of residual Rosenbluth–Hinton states. This phenomenon persists through numerous simplifications of the equation, including a quasilinear approximation as well as a four-mode truncation. It is shown that the use of an appropriate adiabatic electron response, for which the electrons are not affected by the flux-averaged potential, results in anmore » $$\\boldsymbol{E}\\times \\boldsymbol{B}$$ nonlinearity that can efficiently transfer energy non-locally to length scales of the order of the sound radius. The size of the shift for the nonlinear system is heuristically calculated and found to be in excellent agreement with numerical solutions. The existence of the Dimits shift for this system is then understood as an ability of the unstable primary modes to efficiently couple to stable modes at smaller scales, and the shift ends when these stable modes eventually destabilize as the density gradient is increased. This non-local mechanism of energy transfer is argued to be generically important even for more physically complete systems.« less

Expedited Systems Engineering for Rapid Capability and Urgent Needs

DTIC Science & Technology

2012-12-31

rapid organizations start to differ from traditional ones, and there is a shift in energy , commitment, and knowledge. These findings are motivated by...123 C.7.1 Description: Integration of Modeling and Simulation , Software Design, and...differ from traditional ones, and there is a shift in energy , commitment, and knowledge. These findings are motivated by an analysis of effective

Influence of night-shift and napping at work on urinary melatonin, 17-β-estradiol and clock gene expression in pre-menopausal nurses.

PubMed

Bracci, M; Copertaro, A; Manzella, N; Staffolani, S; Strafella, E; Nocchi, L; Barbaresi, M; Copertaro, B; Rapisarda, V; Valentino, M; Santarelli, L

2013-01-01

Night-workers experience disruption of the sleep-wake cycle and light at night which may increase breast cancer risk by suppressing the nocturnal melatonin surge, resulting in higher levels of circulating estrogens. Night-work may also deregulate peripheral clock genes which have been found to be altered in breast cancer. This study investigated urinary 6-sulfatoxymelatonin (aMT6s), serum 17-beta-estradiol levels in premenopausal shift nurses at the end of the night-shift compared to a control group of daytime nurses. Peripheral clock gene expression in lymphocytes were also investigated. All participants were sampled in the follicular phase of the menstrual cycle. The effect of nurses’ ability to take a short nap during the night-shift was also explored. The shift-work group had significantly lower aMT6s levels than daytime nurses independently of a nap. Night-shift napping significantly influences 17-beta-estradiol levels resulting in higher outcomes in nurses who do not take a nap compared to napping group and daytime workers. Peripheral clock genes expression investigated was not significantly different among the groups. Our findings suggest that shift nurses experience changes in aMT6s levels after a night-shift. Napping habits influence 17-beta-estradiol levels at the end of a night-shift. These findings might be related to the increased cancer risk reported in night-shift workers and suggest that a short nap during night-shifts may exert a positive effect.

Comparative Effect of an Addition of a Surface Term to Woods-Saxon Potential on Thermodynamics of a Nucleon

NASA Astrophysics Data System (ADS)

Lütfüoğlu, B. C.

2018-01-01

In this study, we reveal the difference between Woods-Saxon (WS) and Generalized Symmetric Woods-Saxon (GSWS) potentials in order to describe the physical properties of a nucleon, by means of solving Schrödinger equation for the two potentials. The additional term squeezes the WS potential well, which leads an upward shift in the spectrum, resulting in a more realistic picture. The resulting GSWS potential does not merely accommodate extra quasi bound states, but also has modified bound state spectrum. As an application, we apply the formalism to a real problem, an α particle confined in Bohrium-270 nucleus. The thermodynamic functions Helmholtz energy, entropy, internal energy, specific heat of the system are calculated and compared for both wells. The internal energy and the specific heat capacity increase as a result of upward shift in the spectrum. The shift of the Helmholtz free energy is a direct consequence of the shift of the spectrum. The entropy decreases because of a decrement in the number of available states. Supported by the Turkish Science and Research Council (TÜBİTAK) and Akdeniz University

Variations of the TeV energy spectrum at different flux levels of Mkn 421 observed with the HEGRA system of Cherenkov telescopes

NASA Astrophysics Data System (ADS)

Aharonian, F.; Akhperjanian, A.; Beilicke, M.; Bernlöhr, K.; Börst, H.; Bojahr, H.; Bolz, O.; Coarasa, T.; Contreras, J.; Cortina, J.; Costamante, L.; Denninghoff, S.; Fonseca, V.; Girma, M.; Götting, N.; Heinzelmann, G.; Hermann, G.; Heusler, A.; Hofmann, W.; Horns, D.; Jung, I.; Kankanyan, R.; Kestel, M.; Kettler, J.; Kohnle, A.; Konopelko, A.; Kornmeyer, H.; Kranich, D.; Krawczynski, H.; Lampeitl, H.; Lopez, M.; Lorenz, E.; Lucarelli, F.; Mang, O.; Meyer, H.; Mirzoyan, R.; Milite, M.; Moralejo, A.; Ona, E.; Panter, M.; Plyasheshnikov, A.; Pühlhofer, G.; Rauterberg, G.; Reyes, R.; Rhode, W.; Ripken, J.; Rowell, G.; Sahakian, V.; Samorski, M.; Schilling, M.; Siems, M.; Sobzynska, D.; Stamm, W.; Tluczykont, M.; Völk, H. J.; Wiedner, C. A.; Wittek, W.; Remillard, R. A.

2002-10-01

The nearby BL Lacertae (BL Lac) object Markarian 421 (Mkn 421) at a red shift z=0.031 was observed to undergo strong TeV gamma -ray outbursts in the observational periods from December 1999 until May 2001. The time averaged flux level F(E>1 TeV) in the 1999/2000 season was (1.43+/-0.04) x 10-11 ph cm-2 s-1, whereas in the 2000/2001 season the average integral flux increased to (4.19+/-0.04) x 10-11 ph cm-2 s-1. Both energy spectra are curved and well fit by a power law with an exponential cut-off energy at 3.6(+0.4-0.3)_stat(+0.9-0.8)_sys TeV. The respective energy spectra averaged over each of the two time periods indicate a spectral hardening for the 2000/2001 spectrum. The photon index changes from 2.39+/-0.09_stat for 1999/2000 to 2.19+/-0.02_stat in 2000/2001. The energy spectra derived for different average flux levels ranging from 0.5 to 10 x 10-11 ph cm-2 s-1 follow a clear correlation of photon index and flux level. Generally, the energy spectra are harder for high flux levels. From January to April 2001 Mkn 421 showed rapid variability (doubling time as short as 20 min), accompanied with a spectral hardening with increasing flux level within individual nights. For two successive nights (MJD 51989-51991, March 21-23, 2001), this correlation of spectral hardness and change in flux has been observed within a few hours. The cut-off energy for the Mkn 421 TeV spectrum remains within the errors constant for the different flux levels and differs by Delta E=2.6+/-0.6_stat+/-0.6_sys TeV from the value determined for Mkn 501. This indicates that the observed exponential cut-off in the energy spectrum of Mkn 421 is not solely caused by absorption of multi-TeV photons by pair-production processes with photons of the extragalactic near/mid infrared background radiation.

Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage.

PubMed

Kuisma, Mikael J; Lundin, Angelica M; Moth-Poulsen, Kasper; Hyldgaard, Per; Erhart, Paul

2016-02-25

Molecular photoswitches that are capable of storing solar energy, so-called molecular solar thermal storage systems, are interesting candidates for future renewable energy applications. In this context, substituted norbornadiene-quadricyclane systems have received renewed interest due to recent advances in their synthesis. The optical, thermodynamic, and kinetic properties of these systems can vary dramatically depending on the chosen substituents. The molecular design of optimal compounds therefore requires a detailed understanding of the effect of individual substituents as well as their interplay. Here, we model absorption spectra, potential energy storage, and thermal barriers for back-conversion of several substituted systems using both single-reference (density functional theory using PBE, B3LYP, CAM-B3LYP, M06, M06-2x, and M06-L functionals as well as MP2 calculations) and multireference methods (complete active space techniques). Already the diaryl substituted compound displays a strong red-shift compared to the unsubstituted system, which is shown to result from the extension of the conjugated π-system upon substitution. Using specific donor/acceptor groups gives rise to a further albeit relatively smaller red-shift. The calculated storage energy is found to be rather insensitive to the specific substituents, although solvent effects are likely to be important and require further study. The barrier for thermal back-conversion exhibits strong multireference character and as a result is noticeably correlated with the red-shift. Two possible reaction paths for the thermal back-conversion of diaryl substituted quadricyclane are identified and it is shown that among the compounds considered the path via the acceptor side is systematically favored. Finally, the present study establishes the basis for high-throughput screening of norbornadiene-quadricyclane compounds as it provides guidelines for the level of accuracy that can be expected for key properties from several different techniques.

Global energy shifts: Future possibilities in historical perspective

NASA Astrophysics Data System (ADS)

Podobnik, Bruce Michael

2000-11-01

This study adopts a macro-comparative, world-systems perspective in order to shed light on the dynamics that led to a global shift away from primary reliance on coal and towards over-reliance on petroleum. It is argued that the interaction of three global dynamics, those of geopolitical rivalry, commercial competition, and social unrest, undermined the nineteenth-century international coal system and paved the way for the consolidation of an international petroleum system in the twentieth century. Specifically, the historical analysis presented in this dissertation shows that: (1) intervention by state agents was absolutely crucial in the early development and later expansion of the international petroleum system; (2) private coal companies attempted to prevent the consolidation of an oil-based energy system, but these older companies were out-competed by newer, multinational petroleum corporations; and (3) waves of labor unrest in established coal industries played a key role in prompting a relatively rapid shift away from coal and towards petroleum. Indeed, a key conclusion of this study is that pressures exerted by such social movements as labor unions, nationalist movements, and environmental coalitions have played as important a role in influencing energy trajectories as the more commonly-recognized actions of governmental and corporate actors. By examining contemporary patterns of state and private investments in a cluster of new energy technologies, as well as the growing influence of environmental regulations it is argued that global dynamics are beginning to favor a shift towards new, more environmentally sustainable energy technologies. The fuel cell is highlighted as one new energy technology that is poised to enter into widespread diffusion in the coming decades, though potentials for expansions in wind, solar, small-scale hydro-electric, and modern biomass systems are also examined. Although significant hurdles must be overcome, this study concludes by suggesting reasons why a shift towards a more sustainable global energy system can be carried out in the twenty-first century.

Power-based Shift Schedule for Pure Electric Vehicle with a Two-speed Automatic Transmission

NASA Astrophysics Data System (ADS)

Wang, Jiaqi; Liu, Yanfang; Liu, Qiang; Xu, Xiangyang

2016-11-01

This paper introduces a comprehensive shift schedule for a two-speed automatic transmission of pure electric vehicle. Considering about driving ability and efficiency performance of electric vehicles, the power-based shift schedule is proposed with three principles. This comprehensive shift schedule regards the vehicle current speed and motor load power as input parameters to satisfy the vehicle driving power demand with lowest energy consumption. A simulation model has been established to verify the dynamic and economic performance of comprehensive shift schedule. Compared with traditional dynamic and economic shift schedules, simulation results indicate that the power-based shift schedule is superior to traditional shift schedules.

Surprisal analysis characterizes the free energy time course of cancer cells undergoing epithelial-to-mesenchymal transition.

PubMed

Zadran, Sohila; Arumugam, Rameshkumar; Herschman, Harvey; Phelps, Michael E; Levine, R D

2014-09-09

The epithelial-to-mesenchymal transition (EMT) initiates the invasive and metastatic behavior of many epithelial cancers. Mechanisms underlying EMT are not fully known. Surprisal analysis of mRNA time course data from lung and pancreatic cancer cells stimulated to undergo TGF-β1-induced EMT identifies two phenotypes. Examination of the time course for these phenotypes reveals that EMT reprogramming is a multistep process characterized by initiation, maturation, and stabilization stages that correlate with changes in cell metabolism. Surprisal analysis characterizes the free energy time course of the expression levels throughout the transition in terms of two state variables. The landscape of the free energy changes during the EMT for the lung cancer cells shows a stable intermediate state. Existing data suggest this is the previously proposed maturation stage. Using a single-cell ATP assay, we demonstrate that the TGF-β1-induced EMT for lung cancer cells, particularly during the maturation stage, coincides with a metabolic shift resulting in increased cytosolic ATP levels. Surprisal analysis also characterizes the absolute expression levels of the mRNAs and thereby examines the homeostasis of the transcription system during EMT.

Shifts of regional hydro-climatic regimes in the warmer future

NASA Astrophysics Data System (ADS)

Kim, H.; Morishita, S.

2016-12-01

It is well known that the global climate is projected to be significantly warmer than pre-industrial period, and, in 2015, it was indicated as 1-degreen increase of global mean temperature that was unprecedented previously. Human-induced additional radiative forcing causes global and regional mean temperature increase and alters energy and water partitioning in the heterogeneous pathway. Budyko proposed a conceptual equation to estimate a climate-induced dryness relating available energy and precipitation, and it has been used broadly in hydrology communities to determine regional hydro-climatic characteristics. In this study, a diagnosis framework is proposed to traced how the regional hydro-climatic regimes are shifted under the warming condition with 4 °C increase of global mean temperature. A database for Policy Decision making for Future climate change (d4PDF) based on a super-ensemble AMIP-style experiment (11,400 model years, totally) with sea surface temperature patterns extracted from six CMIP5 models is used to estimate the probability distribution of the regime shifts maximizing signal-to-noise. It was found that the global future hydro-climate condition shifts slightly to more humid condition comparing to the historical condition, since the increase of precipitation is greater and the increate of net radiation, globally. Very humid regions including tropics and semi-arid regions tend to expand, and Semi-humid and arid-regions tend to shrink. Although the change of global mean state between historical and future climate is not considerable, temporal variability under the warming climate is amplified significantly, and it induces more frequent occurrence of once-in-a-century level drought over large terrestrial regions including Africa, South America, East and Central Asia, Australia, and United States. This analysis will be extended up to the availability (expected as October 2016) of a similar database being produced under the Half a degree Additional warming, Projections, Prognosis and Impacts (HAPPI) project following the Paris Agreement, 2015, to aim to limit the increase in global average temperature to 1.5°C above pre-industrial levels.

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

Dhaka, R. S.; Biswas, C.; Shukla, A. K.

We have studied xenon and argon bubbles formed in the subsurface region of Al(111) by x-ray photoelectron spectroscopy. As a consequence of the nanometer size of the bubbles, the photohole formed by Xe 3d or Ar 2p photoemission is screened by the Al conduction electrons, which substantially lowers the binding energy (BE) as compared to the gas phase. As the bubble size increases, the Al conduction electron screening decreases and the BE increases. On the basis of density functional theory, we show that the change in the bubble pressure with size is not responsible for the BE shift of innermore » shell core levels, such as Xe 3d or Ar 2p. On the other hand, an increase in BE with bubble size for outer shell core levels, such as Ar 3p, could be due to a decrease in both pressure and Al conduction electron screening. The core level line shape also changes with bubble size. For example, the spectra are broadened due to the distribution of the bubble radius around its mean value, and an asymmetry for small bubbles is observed that decreases for larger bubbles. An annealing of Xe and Ar bubbles after an implantation up to 640 K shows that the BE increases with annealing temperature. Since it is well known that bubble size increases with annealing temperature, this further supports our contention of BE shift with bubble size. A defect induced partial disorder of the Al(111) surface by Xe and Ar bombardment is observed by low energy electron diffraction, but this does not affect the Al 2p BE and line shape.« less

Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

NASA Astrophysics Data System (ADS)

Felker, Peter M.; Bačić, Zlatko

2017-09-01

We present methodology for variational calculation of the 6 n -dimensional translation-rotation (TR) eigenstates of assemblies of n H2O@C60 moieties coupled by dipole-dipole interactions. We show that the TR Hamiltonian matrix for any n can be constructed from dipole-dipole matrix elements computed for n = 2 . We present results for linear H2O@C60 assemblies. Two classes of eigenstates are revealed. One class comprises excitations of the 111 rotational level of H2O. The lowest-energy 111 -derived eigenstate for each assembly exhibits significant dipole ordering and shifts down in energy with the assembly size.

Landau levels from neutral Bogoliubov particles in two-dimensional nodal superconductors under strain and doping gradients

NASA Astrophysics Data System (ADS)

Nica, Emilian M.; Franz, Marcel

2018-02-01

Motivated by recent work on strain-induced pseudomagnetic fields in Dirac and Weyl semimetals, we analyze the possibility of analogous fields in two-dimensional nodal superconductors. We consider the prototypical case of a d -wave superconductor, a representative of the cuprate family, and find that the presence of weak, spatially varying strain leads to pseudomagnetic fields and Landau quantization of Bogoliubov quasiparticles in the low-energy sector. A similar effect is induced by the presence of generic, weak doping gradients. In contrast to genuine magnetic fields in superconductors, the strain- and doping-gradient-induced pseudomagnetic fields couple in a way that preserves time-reversal symmetry and is not subject to the screening associated with the Meissner effect. These effects can be probed by tuning weak applied supercurrents which lead to shifts in the energies of the Landau levels and hence to quantum oscillations in thermodynamic and transport quantities.

Theoretical evaluation of two dimensional electron gas characteristics of quaternary AlxInyGa1-x-yN/GaN hetero-junctions

NASA Astrophysics Data System (ADS)

Rahbardar Mojaver, Hassan; Manouchehri, Farzin; Valizadeh, Pouya

2016-04-01

The two dimensional electron gas (2DEG) characteristics of gated metal-face wurtzite AlInGaN/GaN hetero-junctions including positions of subband energy levels, fermi energy level, and the 2DEG concentration as functions of physical and compositional properties of the hetero-junction (i.e., barrier thickness and metal mole-fractions) are theoretically evaluated using the variational method. The calculated values of the 2DEG concentration are in good agreement with the sparsely available experimental data reported in the literature. According to our simulation results, a considerable shift in the positive direction of threshold voltage of AlInGaN/GaN hetero-junction field-effect transistors can be achieved by engineering both the spontaneous and the piezoelectric polarizations using a quaternary AlInGaN barrier-layer of appropriate mole-fractions.

Biosensing in a microelectrofluidic system using optical whispering-gallery mode spectroscopy

PubMed Central

Huang, Lei; Guo, Zhixiong

2011-01-01

Label-free detection of biomolecules using an optical whispering-gallery mode sensor in a microelectrofluidic channel is simulated. Negatively charged bovine serum albumin is considered as the model protein analyte. The analyte transport in aqueous solution is controlled by an externally applied electrical field. The finite element method is employed for solving the equations of the charged species transport, the Poisson equation of electric potential, the equations of conservation of momentum and energy, and the Helmholtz equations of electromagnetic waves. The adsorption process of the protein molecules on the microsensor head surface is monitored by the resonance frequency shifts. Frequency shift caused by temperature variation due to Joule heating is analyzed and found to be negligible. The induced shifts behave in a manner similar to Langmuir-like adsorption kinetics; but the time constant increases due to the presence of the external electrical field. A correlation of the frequency shift, the analyte feed concentration in the solution, and the applied voltage gradient is obtained, in which an excellent linear relationship between the frequency shift and the analyte concentration is revealed. The applied voltage gradient enhances significantly the analyte concentration in the vicinity of the sensor surface; thus, the sensor sensitivity which has a power function of the voltage gradient with exponent 2.85 in the controlled voltage range. Simulated detection of extremely low protein concentration to the pico-molar level is carried out. PMID:22662041

Electronic structure of neutral and singly ionized curium

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

Worden, E.F.; Conway, J.G.; Blaise, J.

1985-02-01

Extensive observations and analyses of the emission spectra of neutral and singly ionized curium, Cm I and Cm II, have resulted in the determination of 785 Cm I and 598 Cm II energy levels. These levels then combine to classify 9145 of the more than 14,250 lines of /sup 244/Cm observed between 240 and 2650 nm. Most of the levels have Lande g-values from Zeeman effect data and isotope shifts trom measurements of spectra from sources with various enrichments of /sup 244/Cm, /sup 245/Cm, /sup 246/Cm, and /sup 248/Cm. These data allowed many levels to be assigned to specific electronicmore » configurations. The ground configurations of Cm I and Cm II are (Rn) 5f/sup 7/6d7s/sup 2/ and (Rn) 5f/sup 7/7s/sup 2/, respectively. The realtive energies of other electronic configurations of Cm are given and compared with analogous configurations in other actinides and in Gd its lanthanide analogue. 2 refs., 5 figs., 7 tabs.« less

Advanced Energy Design Guide K-12: Next Generation of School Design and Operation

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

Torcellini, Paul A; Pless, Shanti

Driven by energy efficiency advances and renewable energy cost reductions, zero energy buildings are popping up all around the country. Although zero energy represents a bold paradigm shift - from buildings that consume energy to buildings that produce enough energy to meet their energy needs on an annual basis - it isn't a sudden shift. Zero energy buildings are the result of steady, incremental progress by researchers and building professionals working together to improve building energy performance. ASHRAE is taking the lead by publishing - in partnership with the American Institute of Architects (AIA), the Illuminating Engineering Society (IES), themore » U.S. Green Building Council (USGBC), and the U.S. Department of Energy (DOE) - a new series of advanced energy design guides (AEDGs) focused on zero energy buildings. The recently completed Advanced Energy Design Guide for K-12 School Buildings: Achieving Zero Energy (K-12 ZE AEDG) is the first in this series.« less

Raman spectroscopy study and first-principles calculations of the interaction between nucleic acid bases and carbon nanotubes.

PubMed

Stepanian, Stepan G; Karachevtsev, Maksym V; Glamazda, Alexander Yu; Karachevtsev, Victor A; Adamowicz, L

2009-04-16

In this work, we have used Raman spectroscopy and quantum chemical methods (MP2 and DFT) to study the interactions between nucleic acid bases (NABs) and single-walled carbon nanotubes (SWCNT). We found that the appearance of the interaction between the nanotubes and the NABs is accompanied by a spectral shift of the high-frequency component of the SWCNT G band in the Raman spectrum to a lower frequency region. The value of this shift varies from 0.7 to 1.3 cm(-1) for the metallic nanotubes and from 2.1 to 3.2 cm(-1) for the semiconducting nanotubes. Calculations of the interaction energies between the NABs and a fragment of the zigzag(10,0) carbon nanotube performed at the MP2/6-31++G(d,p)[NABs atoms]|6-31G(d)[nanotube atoms] level of theory while accounting for the basis set superposition error during geometry optimization allowed us to order the NABs according to the increasing interaction energy value. The order is: guanine (-67.1 kJ mol(-1)) > adenine (-59.0 kJ mol(-1)) > cytosine (-50.3 kJ mol(-1)) approximately = thymine (-50.2 kJ mol(-1)) > uracil (-44.2 kJ mol(-1)). The MP2 equilibrium structures and the interaction energies were used as reference points in the evaluation of the ability of various functionals in the DFT method to predict those structures and energies. We showed that the M05, MPWB1K, and MPW1B95 density functionals are capable of correctly predicting the SWCNT-NAB geometries but not the interaction energies, while the M05-2X functional is capable of correctly predicting both the geometries and the interaction energies.

Bioenergetic trade-offs in the sea cucumber Apostichopus japonicus (Echinodermata: Holothuroidea) in response to CO2-driven ocean acidification.

PubMed

Yuan, Xiutang; Shao, Senlin; Yang, Xiaolong; Yang, Dazuo; Xu, Qinzeng; Zong, Humin; Liu, Shilin

2016-05-01

Ocean acidification (OA) caused by excessive CO2 is a potential ecological threat to marine organisms. The impacts of OA on echinoderms are well-documented, but there has been a strong bias towards sea urchins, and limited information is available on sea cucumbers. This work examined the effect of medium-term (60 days) exposure to three pH levels (pH 8.06, 7.72, and 7.41, covering present and future pH variability) on the bioenergetic responses of the sea cucumber, Apostichopus japonicus, an ecologically and economically important holothurian in Asian coasts. Results showed that the measured specific growth rate linearly decreased with decreased pH, leading to a 0.42 %·day(-1) decrease at pH 7.41 compared with that at pH 8.06. The impacts of pH on physiological energetics were variable: measured energy consumption and defecation rates linearly decreased with decreased pH, whereas maintenance energy in calculated respiration and excretion were not significantly affected. No shift in energy allocation pattern was observed in A. japonicus upon exposure to pH 7.72 compared with pH 8.06. However, a significant shift in energy budget occurred upon exposure to pH 7.41, leading to decreased energy intake and increased percentage of energy that was lost in feces, thereby resulting in a significantly lowered allocation into somatic growth. These findings indicate that adult A. japonicus is resilient to the OA scenario at the end of the twenty-first century, but further acidification may negatively influence the grazing capability and growth, thereby influencing its ecological functioning as an "ecosystem engineer" and potentially harming its culture output.

Lamb Shift in Nonrelativistic Quantum Electrodynamics.

ERIC Educational Resources Information Center

Grotch, Howard

1981-01-01

The bound electron self-energy or Lamb shift is calculated in nonrelativistic quantum electrodynamics. Retardation is retained and also an interaction previously dropped in other nonrelativistic approaches is kept. Results are finite without introducing a cutoff and lead to a Lamb shift in hydrogen of 1030.9 MHz. (Author/JN)

Thoughts on why in CESM a more poleward TOA energy imbalance favors more ocean-centric energy transport and weaker ITCZ shift responses

NASA Astrophysics Data System (ADS)

Yu, S.; Pritchard, M. S.

2017-12-01

The role of different location of top-of-atmosphere (TOA) solar forcing to the annual-mean, zonal-mean ITCZ location is examined in a dynamic ocean coupled Community Earth System Model. We observe a damped ITCZ shift response that is now a familiar response of coupled GCMs, but a new finding is that the damping efficiency is increases monotonically as the latitudinal location of forcing is moved poleward. More Poleward forcing cases exhibit weaker shifts of the annual-mean ITCZ position consistent with a more ocean-centric cross-equatorial energy partitioning response to the forcing, which is in turn linked to changes in ocean circulation, not thermodynamic structure. The ocean's dynamic response is partly due to Ekman-driven shallow overturning circulation responses, as expected from a recent theory, but also contains a significant Atlantic meridional overturning circulation (AMOC) component--which is in some sense surprising given that it is activated even in near-tropical forcing experiments. Further analysis of the interhemispheric energy budget reveals the surface heating feedback response provides a useful framework for interpreting the cross-equatorial energy transport partitioning between atmosphere and ocean. Overall, the results of this study may help explain the mixed results of the degree of ITCZ shift response to interhemispheric asymmetric forcing documented in coupled GCMs in recent years. Furthermore, the sensitive AMOC response motivates expanding current coupled theoretical frameworks on meridional energy transport partitioning to include effects beyond Ekman transport.

Measurement of Cerenkov radiation induced by the gamma-rays of Co-60 therapy units using wavelength shifting fiber.

PubMed

Jang, Kyoung Won; Shin, Sang Hun; Kim, Seon Geun; Kim, Jae Seok; Yoo, Wook Jae; Ji, Young Hoon; Lee, Bongsoo

2014-04-21

In this study, a wavelength shifting fiber that shifts ultra-violet and blue light to green light was employed as a sensor probe of a fiber-optic Cerenkov radiation sensor. In order to characterize Cerenkov radiation generated in the developed wavelength shifting fiber and a plastic optical fiber, spectra and intensities of Cerenkov radiation were measured with a spectrometer. The spectral peaks of light outputs from the wavelength shifting fiber and the plastic optical fiber were measured at wavelengths of 500 and 510 nm, respectively, and the intensity of transmitted light output of the wavelength shifting fiber was 22.2 times higher than that of the plastic optical fiber. Also, electron fluxes and total energy depositions of gamma-ray beams generated from a Co-60 therapy unit were calculated according to water depths using the Monte Carlo N-particle transport code. The relationship between the fluxes of electrons over the Cerenkov threshold energy and the energy depositions of gamma-ray beams from the Co-60 unit is a near-identity function. Finally, percentage depth doses for the gamma-ray beams were obtained using the fiber-optic Cerenkov radiation sensor, and the results were compared with those obtained by an ionization chamber. The average dose difference between the results of the fiber-optic Cerenkov radiation sensor and those of the ionization chamber was about 2.09%.

Influences on Dietary Choices during Day versus Night Shift in Shift Workers: A Mixed Methods Study

PubMed Central

Bonnell, Emily K.; Huggins, Catherine E.; Huggins, Chris T.; McCaffrey, Tracy A.; Palermo, Claire; Bonham, Maxine P.

2017-01-01

Shift work is associated with diet-related chronic conditions such as obesity and cardiovascular disease. This study aimed to explore factors influencing food choice and dietary intake in shift workers. A fixed mixed method study design was undertaken on a convenience sample of firefighters who continually work a rotating roster. Six focus groups (n = 41) were conducted to establish factors affecting dietary intake whilst at work. Dietary intake was assessed using repeated 24 h dietary recalls (n = 19). Interviews were audio recorded, transcribed verbatim, and interpreted using thematic analysis. Dietary data were entered into FoodWorks and analysed using Wilcoxon signed-rank test; p < 0.05 was considered significant. Thematic analysis highlighted four key themes influencing dietary intake: shift schedule; attitudes and decisions of co-workers; time and accessibility; and knowledge of the relationship between food and health. Participants reported consuming more discretionary foods and limited availability of healthy food choices on night shift. Energy intakes (kJ/day) did not differ between days that included a day or night shift but greater energy density (EDenergy, kJ/g/day) of the diet was observed on night shift compared with day shift. This study has identified a number of dietary-specific shift-related factors that may contribute to an increase in unhealthy behaviours in a shift-working population. Given the increased risk of developing chronic diseases, organisational change to support workers in this environment is warranted. PMID:28245625

Fuel use and metabolic response to endurance exercise: a wind tunnel study of a long-distance migrant shorebird.

PubMed

Jenni-Eiermann, Susanne; Jenni, Lukas; Kvist, Anders; Lindström, Ake; Piersma, Theunis; Visser, G Henk

2002-08-01

This study examines fuel use and metabolism in a group of long-distance migrating birds, red knots Calidris canutus (Scolopacidae), flying under controlled conditions in a wind tunnel for up to 10 h. Data are compared with values for resting birds fasting for the same time. Plasma levels of free fatty acids, glycerol and uric acid were elevated during flight, irrespective of flight duration (1-10 h). Triglyceride levels, the estimated concentration of very-low-density lipoproteins (VLDLs) and beta-hydroxybutyrate levels were lower during flight, while glucose levels did not change. In flying birds, plasma levels of uric acid and lipid catabolites were positively correlated with the residual variation in body mass loss, and lipid catabolites with energy expenditure (as measured using the doubly labelled water method), after removing the effect of initial body mass. The plasma metabolite levels indicate: (i) that the rates of catabolism of lipids from adipose tissue and of protein are higher during flight; (ii) that low ketone body concentrations probably facilitate fatty acid release from adipose tissue; (iii) that low triglyceride and VLDL levels do not indicate the use of an additional pathway of fatty acid delivery, as found in small birds; and (iv) that the relationships between energy expenditure, body mass loss and metabolic pattern suggest that a higher individual energy expenditure entails a higher rate of catabolism of both lipids and protein and not a shift in fuel substrate.

Structural, electronic and optical properties of CO adsorbed on the defective anatase TiO2 (101) surface; a DFT study

NASA Astrophysics Data System (ADS)

Rafique, Muhammad; Shuai, Yong; Hassan, Muhammad

2017-08-01

This paper illustrates the study of stable structural, electronic and optical properties of carbon mono oxide (CO) molecule adsorbed on pure anatase TiO2 (101) surface and CO molecule adsorbed on defective anatase TiO2 (101) surface containing oxygen (O) atom subsurface vacancy using first-principles study calculations based on density functional theory (DFT) method. A foreign molecule CO was added in the interstitial space of anatase TiO2 (101) surface. It was observed that, adsorption of CO molecule is not favorable on pure anatase TiO2 (101) surface, however adsorption process is improved when subsurface contains O atom vacancy defect. In case of anatase TiO2 (101) surface containing subsurface vacancy, adsorption process is exothermic, resulting in stable structures. The adsorption energies calculated for CO molecules adsorbed at O2c site, at defect site and at Ti5c site of anatase surface containing subsurface O vacancy are 0.16 eV (at O2c), 0.32 eV (at defect site) and 0.43 eV (at Ti5c) site. DOS and PDOS plots are calculated for all the structures. Results indicated that CO molecule adsorption introduces surface states at the Fermi energy level (EF) as shown in partial density of states (PDOS) plots. The dielectric matrix and absorption coefficient (α) for defective anatase TiO2 (101) surface, CO adsorbed at O2c site, at defect site and at Ti5C site of anatase TiO2 (101) surface containing O atom subsurface vacancy has been calculated within the random phase approximation (RPA) using VASP (Vienna ab-initio simulation package) code. It was observed that upon CO adsorption at defective anatase surface, real and imaginary dielectric function peaks were shifted towards lower energy level and a small absorption peak was observed at 1.1 eV energy level which is not present in case of defective anatase (101) surface. CO adsorption produces a red shift in the absorption spectrum of anatase TiO2 (101) surface containing subsurface O atom vacancy.

Experimental evidence for the blue-shifted hydrogen-bonded complexes of CHF3 with π-electron donors.

PubMed

Gopi, R; Ramanathan, N; Sundararajan, K

2017-06-15

Blue-shifted hydrogen-bonded complexes of fluoroform (CHF 3 ) with benzene (C 6 H 6 ) and acetylene (C 2 H 2 ) have been investigated using matrix isolation infrared spectroscopy and ab initio computations. For CHF 3 -C 6 H 6 complex, calculations performed at the B3LYP and MP2 levels of theory using 6-311++G (d,p) and aug-cc-pVDZ basis sets discerned two minima corresponding to a 1:1 hydrogen-bonded complex. The global minimum correlated to a structure, where the interaction is between the hydrogen of CHF 3 and the π-electrons of C 6 H 6 and a weak local minimum was stabilized through H…F interaction. For the CHF 3 -C 2 H 2 complex, computation performed at MP2/aug-cc-pVDZ level of theory yielded two minima, corresponding to the cyclic C-H…π complex A (global) and a linear C-H…F (n-σ) complex B (local). Experimentally a blue-shift of 32.3cm -1 and 7.7cm -1 was observed in the ν 1 C-H stretching mode of CHF 3 sub-molecule in Ar matrix for the 1:1 C-H…π complexes of CHF 3 with C 6 H 6 and C 2 H 2 respectively. Natural bond orbital (NBO), Atoms-in-molecule (AIM) and energy decomposition (EDA) analyses were carried out to explain the blue-shifting and the nature of the interaction in these complexes. Copyright © 2017 Elsevier B.V. All rights reserved.

Covalent character and electric field dependence of H2-AgX (X = F - I).

PubMed

Li, Xinying

2018-06-16

Mechanisms of Ag-X and Ag…H 2 interactions and stabilities of T-shaped H 2 -AgX (X = F - I) series were investigated at the CCSD(T) level. The "no-density" bond with smaller positive Laplacian and ELF values in interaction regions, as well as considerable delocalization index values, suggest weak covalent "charge-shift" character for the Ag…H 2 interaction. Structure and stability dependence on the electric field were investigated at the MP2 level. Relative total energy curves show obvious parabolic character, and the plots can be fitted by quadratic polynomials as functions of electric field strength.

Electronic properties of Mn-phthalocyanine–C{sub 60} bulk heterojunctions: Combining photoemission and electron energy-loss spectroscopy

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

Roth, Friedrich; Herzig, Melanie; Knupfer, Martin

2015-11-14

The electronic properties of co-evaporated mixtures (blends) of manganese phthalocyanine and the fullerene C{sub 60} (MnPc:C{sub 60}) have been studied as a function of the concentration of the two constituents using two supplementary electron spectroscopic methods, photoemission spectroscopy (PES) and electron energy-loss spectroscopy (EELS) in transmission. Our PES measurements provide a detailed picture of the electronic structure measured with different excitation energies as well as different mixing ratios between MnPc and C{sub 60}. Besides a relative energy shift, the occupied electronic states of the two materials remain essentially unchanged. The observed energy level alignment is different compared to that ofmore » the related CuPc:C{sub 60} bulk heterojunction. Moreover, the results from our EELS investigations show that, despite the rather small interface interaction, the MnPc related electronic excitation spectrum changes significantly by admixing C{sub 60} to MnPc thin films.« less

Design and experimental analysis of broadband energy harvesting from vortex-induced vibrations

NASA Astrophysics Data System (ADS)

Zhang, L. B.; Abdelkefi, A.; Dai, H. L.; Naseer, R.; Wang, L.

2017-11-01

In this paper, an operable strategy to enhance the output power of piezoelectric energy harvesting from vortex-induced vibration (VIV) using nonlinear magnetic forces is proposed for the first time. Two introduced small magnets with a repulsive force are, respectively, attached on a lower support and the bottom of a circular cylinder which is subjected to a uniform wind speed. Experiments show that the natural frequency of the VIV-based energy harvester is significantly changed by varying the relative position of the two magnets and hence the synchronization region is shifted. It is observed that the proposed energy harvester displays a softening behavior due to the impact of nonlinear magnetic forces, which greatly increases the performance of the VIV-based energy harvesting system, showing a wider synchronization region and a higher level of the harvested power by 138% and 29%, respectively, compared to the classical configuration. This proposed design can provide the groundwork to promote the output power of conventional VIV-based piezoelectric generators, further enabling to realize self-powered systems.

Low temperature absorption edge and photoluminescence study in TlIn(Se1-xSx)2 layered mixed crystals

NASA Astrophysics Data System (ADS)

Gasanly, N. M.

2018-02-01

Transmission on TlIn(Se1-xSx)2 mixed crystals (0.25 ≤ x ≤ 1) were carried out in the 400-800 nm wavelength range at T = 10 K. Band gap energies of the studied crystals were obtained using the derivative spectra of transmittance. The compositional dependence of direct band gap energy at T = 10 K revealed that as sulfur composition is increased in the mixed crystals, the direct band gap energy rises from 2.26 eV (x = 0.25) to 2.56 eV (x = 1). Photoluminescence spectra of TlIn(Se1-xSx)2 mixed crystals were studied in the wavelength region of 400-620 nm at T = 10 K. The observed bands were attributed to the transitions of electrons from shallow donor levels to the valence band. The shift of the PL bands to higher energies with elevating sulfur content was revealed. Moreover, the composition ratio of the mixed crystals was obtained from the energy dispersive spectroscopy measurements.

Impacts of demand response and renewable generation in electricity power market

NASA Astrophysics Data System (ADS)

Zhao, Zhechong

This thesis presents the objective of the research which is to analyze the impacts of uncertain wind power and demand response on power systems operation and power market clearing. First, in order to effectively utilize available wind generation, it is usually given the highest priority by assigning zero or negative energy bidding prices when clearing the day-ahead electric power market. However, when congestion occurs, negative wind bidding prices would aggravate locational marginal prices (LMPs) to be negative in certain locations. A load shifting model is explored to alleviate possible congestions and enhance the utilization of wind generation, by shifting proper amount of load from peak hours to off peaks. The problem is to determine proper amount of load to be shifted, for enhancing the utilization of wind generation, alleviating transmission congestions, and making LMPs to be non-negative values. The second piece of work considered the price-based demand response (DR) program which is a mechanism for electricity consumers to dynamically manage their energy consumption in response to time-varying electricity prices. It encourages consumers to reduce their energy consumption when electricity prices are high, and thereby reduce the peak electricity demand and alleviate the pressure to power systems. However, it brings additional dynamics and new challenges on the real-time supply and demand balance. Specifically, price-sensitive DR load levels are constantly changing in response to dynamic real-time electricity prices, which will impact the economic dispatch (ED) schedule and in turn affect electricity market clearing prices. This thesis adopts two methods for examining the impacts of different DR price elasticity characteristics on the stability performance: a closed-loop iterative simulation method and a non-iterative method based on the contraction mapping theorem. This thesis also analyzes the financial stability of DR load consumers, by incorporating explicit LMP formulations and consumer payment requirements into the network-constrained unit commitment (NCUC) problem. The proposed model determines the proper amount of DR loads to be shifted from peak hours to off-peaks under ISO's direct load control, for reducing the operation cost and ensuring that consumer payments of DR loads will not deteriorate significantly after load shifting. Both MINLP and MILP models are discussed, and improved formulation strategies are presented.

Active transportation and public transportation use to achieve physical activity recommendations? A combined GPS, accelerometer, and mobility survey study.

PubMed

Chaix, Basile; Kestens, Yan; Duncan, Scott; Merrien, Claire; Thierry, Benoît; Pannier, Bruno; Brondeel, Ruben; Lewin, Antoine; Karusisi, Noëlla; Perchoux, Camille; Thomas, Frédérique; Méline, Julie

2014-09-27

Accurate information is lacking on the extent of transportation as a source of physical activity, on the physical activity gains from public transportation use, and on the extent to which population shifts in the use of transportation modes could increase the percentage of people reaching official physical activity recommendations. In 2012-2013, 234 participants of the RECORD GPS Study (French Paris region, median age = 58) wore a portable GPS receiver and an accelerometer for 7 consecutive days and completed a 7-day GPS-based mobility survey (participation rate = 57.1%). Information on transportation modes and accelerometry data aggregated at the trip level [number of steps taken, energy expended, moderate to vigorous physical activity (MVPA), and sedentary time] were available for 7,644 trips. Associations between transportation modes and accelerometer-derived physical activity were estimated at the trip level with multilevel linear models. Participants spent a median of 1 h 58 min per day in transportation (8.2% of total time). Thirty-eight per-cent of steps taken, 31% of energy expended, and 33% of MVPA over 7 days were attributable to transportation. Walking and biking trips but also public transportation trips with all four transit modes examined were associated with greater steps, MVPA, and energy expenditure when compared to trips by personal motorized vehicle. Two simulated scenarios, implying a shift of approximately 14% and 33% of all motorized trips to public transportation or walking, were associated with a predicted 6 point and 13 point increase in the percentage of participants achieving the current physical activity recommendation. Collecting data with GPS receivers, accelerometers, and a GPS-based electronic mobility survey of activities and transportation modes allowed us to investigate relationships between transportation modes and physical activity at the trip level. Our findings suggest that an increase in active transportation participation and public transportation use may have substantial impacts on the percentage of people achieving physical activity recommendations.

Which Environmental Factors Predict Seasonal Variation in the Coral Health of Acropora digitifera and Acropora spicifera at Ningaloo Reef?

PubMed Central

Hinrichs, Saskia; Patten, Nicole L.; Feng, Ming; Strickland, Daniel; Waite, Anya M.

2013-01-01

The impact of physico-chemical factors on percent coral cover and coral health was examined on a spatial basis for two dominant Acropora species, A. digitifera and A. spicifera, at Ningaloo Reef (north-western Australia) in the southeast Indian Ocean. Coral health was investigated by measuring metabolic indices (RNA/DNA ratio and protein concentration), energy levels (lipid ratio) and autotrophic indices (chlorophyll a (chl a) and zooxanthellae density) at six stations during typical seasons (austral autumn 2010 (March and April), austral winter 2010 (August)) and during an extreme La Niña event in summer 2011 (February). These indices were correlated with 15 physico-chemical factors (measured immediately following coral sampling) to identify predictors for health indices. Variations in metabolic indices (protein concentration and RNA/DNA ratio) for A. spicifera were mainly explained by nitrogen, temperature and zooplankton concentrations under typical conditions, while for A. digitifera, light as well as phytoplankton, in particular picoeukaryotes, were important, possibly due to higher energy requirement for lipid synthesis and storage in A. digitifera. Optimum metabolic values occurred for both Acropora species at 26–28°C when autotrophic indices (chl a and zooxanthellae density) were lowest. The extreme temperature during the La Niña event resulted in a shift of feeding modes, with an increased importance of water column plankton concentrations for metabolic rates of A. digitifera and light and plankton for A. spicifera. Our results suggest that impacts of high sea surface temperatures during extreme events such as La Niña may be mitigated via reduction on metabolic rates in coral host. The high water column plankton concentrations and associated low light levels resulted in a shift towards high symbiont densities, with lower metabolic rates and energy levels than the seasonal norm for the coral host. PMID:23637770

Tailoring graphene-based electrodes from semiconducting to metallic to increase the energy density in supercapacitors

NASA Astrophysics Data System (ADS)

Vatamanu, Jenel; Ni, Xiaojuan; Liu, Feng; Bedrov, Dmitry

2015-11-01

The semiconducting character of graphene and some carbon-based electrodes can lead to noticeably lower total capacitances and stored energy densities in electric double layer (EDL) capacitors. This paper discusses the chemical and electronic structure modifications that enhance the available energy bands, density of states and quantum capacitance of graphene substrates near the Fermi level, therefore restoring the conducting character of these materials. The doping of graphene with p or n dopants, such as boron and nitrogen atoms, or the introduction of vacancy defects that introduce zigzag edges, can significantly increase the quantum capacitance within the potential range of interest for the energy storage applications by either shifting the Dirac point away from the Fermi level or by eliminating the Dirac point. We show that a combination of doping and vacancies at realistic concentrations is sufficient to increase the capacitance of a graphene-based electrode to within 1 μF cm-2 from that of a metallic surface. Using a combination of ab initio calculations and classical molecular dynamics simulations we estimate how the changes in the quantum capacitance of these electrode materials affect the total capacitance stored by the open structure EDL capacitors containing room temperature ionic liquid electrolytes.

Identification of energy consumption and nutritional stress by isotopic and elemental analysis of urine in bonobos (Pan paniscus).

PubMed

Deschner, Tobias; Fuller, Benjamin T; Oelze, Vicky M; Boesch, Christophe; Hublin, Jean-Jacques; Mundry, Roger; Richards, Michael P; Ortmann, Sylvia; Hohmann, Gottfried

2012-01-15

A mounting body of evidence suggests that changes in energetic conditions like prolonged starvation can be monitored using stable isotope ratios of tissues such as bone, muscle, hair, and blood. However, it is unclear if urinary stable isotope ratios reflect a variation in energetic condition, especially if these changes in energetic condition are accompanied by shifts in dietary composition. In a feeding experiment conducted on captive bonobos (Pan paniscus), we monitored urinary δ(13)C, δ(15)N, total C (carbon), total N (nitrogen), and C/N ratios and compared these results with glucocorticoid levels under gradually changing energy availability and dietary composition. Measurements of daily collected urine samples over a period of 31 days showed that while shifts in urinary isotope signatures of δ(13)C and δ(15)N as well as total C were best explained by changes in energy consumption, urinary total N excretion as well as the C/N ratios matched the variation in dietary composition. Furthermore, when correcting for fluctuations in dietary composition, the isotope signatures of δ(13)C and δ(15)N as well as total C correlated with urinary glucocorticoid levels; however, the urinary total N and the C/N ratio did not. These results indicate for the first time that it is possible to non-invasively explore specific longitudinal records on animal energetic conditions and dietary compositions with urinary stable isotope ratios and elemental compositions, and this research provides a strong foundation for investigating how ecological factors and social dynamics affect feeding habits in wild animal populations such as primates. Copyright © 2011 John Wiley & Sons, Ltd.

Photoluminescence characteristics of Eu2O3 doped calcium fluoroborate glasses

NASA Astrophysics Data System (ADS)

Krishnapuram, Pavani; Jakka, Suresh Kumar; Thummala, Chengaiah; Lalapeta, Rama Moorthy

2012-11-01

The present work reports the preparation and characterization of calcium fluoroborate (CFB) glasses doped with different concentrations of Eu2O3. The spectroscopic free-ion parameters are evaluated from the experimentally observed energy levels of Eu3+ ions in CFB glasses by using the free-ion Hamiltonian model (HFI). The phenomenological Judd-Ofelt (J-O) parameters, Ω2, Ω4 and Ω6, are evaluated from the intensities of Eu3+ ion absorption bands by various constraints. From these J-O parameters (Ωλ), the radiative parameters such as transition probabilities (AR), branching ratios (βR), stimulated emission cross sections (σe) and radiative lifetimes (τR) are evaluated for 5D→7(4fASO+αL(L+1)+βG(G2)+γG(R7)+∑j=0,2,4 Mjmj+∑k=2,4,6 PKpK where Eavg includes the kinetic energy of the electrons and their interaction with the nucleus. It shifts only the barycentre of the whole 4fN configuration. Fk (k = 2, 4, 6) are free electron repulsion parameters, ξ4f is the spin-orbit coupling constant, α, β and γ are the three interaction parameters, Mj (j = 0, 2, 4) and Pk (k = 2, 4, 6) are magnetic interaction parameters. Among all the interactions, Fk and ξ4f are the main ones which give rise to the 2LJ levels. The rest only make corrections in the energies of these levels without removing their degeneracy. The parametric fits have been carried out as has been done in our earlier work [16]. The quality of the parametric fit is generally described in terms of the root mean square (rms) deviation, σrms between the experimental and calculated energies by the relation σrms=√{{∑}/{i=1N(Eiexp-Eical)2N}} where Eiexp and Eical are the experimental and calculated energies, respectively, for level 'i' and N denotes the total number of levels included in the energy level fit.

Surface characterization of hydrogen charged and uncharged alpha-2 and gamma titanium aluminide alloys using AES and REELS

NASA Technical Reports Server (NTRS)

Shanabarger, M. R.

1990-01-01

The surfaces of selected uncharged and hydrogen charged alpha-2 and gamma titanium aluminide alloys with Nb additions were characterized by Auger electron (AES) and reflected electron energy loss (REELS) spectroscopy. The alloy surfaces were cleaned before analysis at room temperature by ion sputtering. The low energy (500 eV) ion sputtering process preferentially sputtered the surface concentration. The surface concentrations were determined by comparing AES data from the alloys with corresponding data from elemental references. No differences were observed in the Ti or Nb Auger spectra for the uncharged and hydrogen charged alloys, even though the alpha-2 alloy had 33.4 atomic percent dissolved hydrogen. Also, no differences were observed in the AES spectra when hydrogen was adsorbed from the gas phase. Bulk plasmon energy shifts were observed in all alloys. The energy shifts were induced either by dissolved hydrogen (alpha-2 alloy) or hydrogen adsorbed from the gas phase (alpha-2 and gamma alloys). The adsorption induced plasmon energy shifts were greatest for the gamma alloy and cp-Ti metal.

Cosmic ray energy reconstruction from the S(500) observable recorded in the KASCADE-Grande air shower experiment

NASA Astrophysics Data System (ADS)

Apel, W. D.; Arteaga-Velázquez, J. C.; Bekk, K.; Bertaina, M.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; de Souza, V.; Di Pierro, F.; Doll, P.; Engel, R.; Fuhrmann, D.; Gherghel-Lascu, A.; Gils, H. J.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Huber, D.; Huege, T.; Kampert, K.-H.; Kang, D.; Klages, H. O.; Link, K.; Łuczak, P.; Mathes, H. J.; Mayer, H. J.; Milke, J.; Mitrica, B.; Morello, C.; Oehlschläger, J.; Ostapchenko, S.; Palmieri, N.; Petcu, M.; Pierog, T.; Rebel, H.; Roth, M.; Schieler, H.; Schoo, S.; Schröder, F. G.; Sima, O.; Toma, G.; Trinchero, G. C.; Ulrich, H.; Weindl, A.; Wochele, J.; Zabierowski, J.

2016-04-01

The energy reconstruction at KASCADE-Grande is based on a combination of the shower size and the total muon number, which are both estimated for each individual air shower event. We present investigations where we employed a second method to reconstruct the primary energy using S(500), which are the charged particle densities inferred with the KASCADE-Grande detector at a distance of 500 m from the shower axis. We considered the attenuation of inclined showers by applying the "Constant Intensity Cut" method and we employed a simulation-derived calibration to convert the recorded S(500) into primary energy. We observed a systematic shift in the S(500)-derived energy compared with previously reported results obtained using the standard reconstruction technique. However, a comparison of the two methods based on simulated and measured data showed that this shift only appeared in the measured data. Our investigations showed that this shift was caused mainly by the inadequate description of the shape of the lateral density distribution in the simulations.

Real - time Optimization of Distributed Energy Storage System Operation Strategy Based on Peak Load Shifting

NASA Astrophysics Data System (ADS)

Wang, Qian; Lu, Guangqi; Li, Xiaoyu; Zhang, Yichi; Yun, Zejian; Bian, Di

2018-01-01

To take advantage of the energy storage system (ESS) sufficiently, the factors that the service life of the distributed energy storage system (DESS) and the load should be considered when establishing optimization model. To reduce the complexity of the load shifting of DESS in the solution procedure, the loss coefficient and the equal capacity ratio distribution principle were adopted in this paper. Firstly, the model was established considering the constraint conditions of the cycles, depth, power of the charge-discharge of the ESS, the typical daily load curves, as well. Then, dynamic programming method was used to real-time solve the model in which the difference of power Δs, the real-time revised energy storage capacity Sk and the permission error of depth of charge-discharge were introduced to optimize the solution process. The simulation results show that the optimized results was achieved when the load shifting in the load variance was not considered which means the charge-discharge of the energy storage system was not executed. In the meantime, the service life of the ESS would increase.

Using kinetic energy measurements from altimetry to detect shifts in the positions of fronts in the Southern Ocean

NASA Astrophysics Data System (ADS)

Chambers, Don P.

2018-02-01

A novel analysis is performed utilizing cross-track kinetic energy (CKE) computed from along-track sea surface height anomalies. The midpoint of enhanced kinetic energy averaged over 3-year periods from 1993 to 2016 is determined across the Southern Ocean and examined to detect shifts in frontal positions, based on previous observations that kinetic energy is high around fronts in the Antarctic Circumpolar Current system due to jet instabilities. It is demonstrated that although the CKE does not represent the full eddy kinetic energy (computed from crossovers), the shape of the enhanced regions along ground tracks is the same, and CKE has a much finer spatial sampling of 6.9 km. Results indicate no significant shift in the front positions across the Southern Ocean, on average, although there are some localized, large movements. This is consistent with other studies utilizing sea surface temperature gradients, the latitude of mean transport, and the probability of jet occurrence, but is inconsistent with studies utilizing the movement of contours of dynamic topography.

X-Ray Absorption Microspectroscopy with Electrostatic Force Microscopy and its Application to Chemical States Mapping

NASA Astrophysics Data System (ADS)

Ishii, M.; Rigopoulos, N.; Poolton, N. R. J.; Hamilton, B.

2007-02-01

A new technique named X-EFM that measures the x-ray absorption fine structure (XAFS) of nanometer objects was developed. In X-EFM, electrostatic force microscopy (EFM) is used as an x-ray absorption detector, and photoionization induced by x-ray absorption of surface electron trapping sites is detected by EFM. An EFM signal with respect to x-ray photon energy provides the XAFS spectra of the trapping sites. We adopted X-EFM to observe Si oxide thin films. An edge jump shift intrinsic to the X-EFM spectrum was found, and it was explained with a model where an electric field between the trapping site and probe deepens the energy level of the inner-shell. A scanning probe under x-rays with fixed photon energy provided the chemical state mapping on the surface.

Shape Evolution in Neutron-Rich Krypton Isotopes Beyond N =60 : First Spectroscopy of Kr,10098

NASA Astrophysics Data System (ADS)

Flavigny, F.; Doornenbal, P.; Obertelli, A.; Delaroche, J.-P.; Girod, M.; Libert, J.; Rodriguez, T. R.; Authelet, G.; Baba, H.; Calvet, D.; Château, F.; Chen, S.; Corsi, A.; Delbart, A.; Gheller, J.-M.; Giganon, A.; Gillibert, A.; Lapoux, V.; Motobayashi, T.; Niikura, M.; Paul, N.; Roussé, J.-Y.; Sakurai, H.; Santamaria, C.; Steppenbeck, D.; Taniuchi, R.; Uesaka, T.; Ando, T.; Arici, T.; Blazhev, A.; Browne, F.; Bruce, A.; Carroll, R.; Chung, L. X.; Cortés, M. L.; Dewald, M.; Ding, B.; Franchoo, S.; Górska, M.; Gottardo, A.; Jungclaus, A.; Lee, J.; Lettmann, M.; Linh, B. D.; Liu, J.; Liu, Z.; Lizarazo, C.; Momiyama, S.; Moschner, K.; Nagamine, S.; Nakatsuka, N.; Nita, C.; Nobs, C. R.; Olivier, L.; Orlandi, R.; Patel, Z.; Podolyák, Zs.; Rudigier, M.; Saito, T.; Shand, C.; Söderström, P. A.; Stefan, I.; Vaquero, V.; Werner, V.; Wimmer, K.; Xu, Z.

2017-06-01

We report on the first γ -ray spectroscopy of low-lying states in neutron-rich Kr,10098 isotopes obtained from Rb,10199(p ,2 p ) reactions at ˜220 MeV /nucleon . A reduction of the 21+ state energies beyond N =60 demonstrates a significant increase of deformation, shifted in neutron number compared to the sharper transition observed in strontium and zirconium isotopes. State-of-the-art beyond-mean-field calculations using the Gogny D1S interaction predict level energies in good agreement with experimental results. The identification of a low-lying (02+, 22+) state in Kr 98 provides the first experimental evidence of a competing configuration at low energy in neutron-rich krypton isotopes consistent with the oblate-prolate shape coexistence picture suggested by theory.

Energy changes, choices: is U. S. moving ahead

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

DiBona, C.J.

1980-01-07

Energy changes during 1979 and the response of national leaders to these changes are seen to be a shift from domestic-to foreign-supply problems. Unprecedented increases in the cost of foreign crude oil have reduced gasoline consumption by nine percent, but there is still a danger of intermittent oil shortages because the country lacks a coherent and consistent approach to solving the energy problem. The author sees new tax proposals for phased decontrol of oil prices and an excise tax on profits as contradictory and self-cancelling. Five crucial facts are presented to support his assessment that the combination of taxes andmore » decontrol will actually decrease supplies of domestic oil because the companies will not be left with enough capital to finance exploration and production at a level to replace foreign imports. (DCK)« less

Light-Front Hamiltonian Approach to the Bound-State Problem in Quantum Electrodynamics

NASA Astrophysics Data System (ADS)

Jones, Billy D.

1997-10-01

Why is the study of the Lamb shift in hydrogen, which at the level of detail found in this paper was largely completed by Bethe in 1947, of any real interest today? While completing such a calculation using new techniques may be very interesting for formal and academic reasons, our primary motivation is to lay groundwork for precision bound-state calculations in QCD. The Lamb shift provides an excellent pedagogical tool for illustrating light-front Hamiltonian techniques, which are not widely known; but more importantly it presents three of the central dynamical and computational problems that we must face to make these techniques useful for solving QCD: How does a constituent picture emerge in a gauge field theory? How do bound-state energy scales emerge non-perturbatively? How does rotational symmetry emerge in a non-perturbative light-front calculation?

Optical absorption properties of Ge 2–44 and P-doped Ge nanoparticles

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

Qin, Wei; Lu, Wen-Cai; Zhao, Li-Zhen

The optical absorption properties of non-crystalline and crystalline Ge nanoparticles with the sizes from ~ 2.5 to 15 Å have been studied at the B3LYP/6-31G level using time-dependent density functional theory. Hydrogen passivation and phosphorus doping on some selected Ge nanoparticles were also calculated. With the increase of cluster size, the optical absorption spectra of the non-crystalline Ge nanoparticles change from many peaks to a continuous broad band and at the same time exhibit a systematic red-shift. Doping phosphorus also causes the absorption spectra to shift toward the lower energy region for both non-crystalline and crystalline Ge nanoparticles. The non-crystallinemore » Ge nanoparticles are found to have stronger absorption in the visible region in comparison with the crystalline ones, regardless phosphorus doping.« less

Optical absorption properties of Ge 2–44 and P-doped Ge nanoparticles

DOE PAGES

Qin, Wei; Lu, Wen-Cai; Zhao, Li-Zhen; ...

2017-09-15

The optical absorption properties of non-crystalline and crystalline Ge nanoparticles with the sizes from ~ 2.5 to 15 Å have been studied at the B3LYP/6-31G level using time-dependent density functional theory. Hydrogen passivation and phosphorus doping on some selected Ge nanoparticles were also calculated. With the increase of cluster size, the optical absorption spectra of the non-crystalline Ge nanoparticles change from many peaks to a continuous broad band and at the same time exhibit a systematic red-shift. Doping phosphorus also causes the absorption spectra to shift toward the lower energy region for both non-crystalline and crystalline Ge nanoparticles. The non-crystallinemore » Ge nanoparticles are found to have stronger absorption in the visible region in comparison with the crystalline ones, regardless phosphorus doping.« less

First Principle Predictions of Isotopic Shifts in H2O

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Kwak, Dochan (Technical Monitor)

2002-01-01

We compute isotope independent first and second order corrections to the Born-Oppenheimer approximation for water and use them to predict isotopic shifts. For the diagonal correction, we use icMRCI wavefunctions and derivatives with respect to mass dependent, internal coordinates to generate the mass independent correction functions. For the non-adiabatic correction, we use scaled SCF/CIS wave functions and a generalization of the Handy method to obtain mass independent correction functions. We find that including the non-adiabatic correction gives significantly improved results compared to just including the diagonal correction when the Born-Oppenheimer potential energy surface is optimized for H2O-16. The agreement with experimental results for deuterium and tritium containing isotopes is nearly as good as our best empirical correction, however, the present correction is expected to be more reliable for higher, uncharacterized levels.

Quantifying the energy-storage benefits of controlled plug-in electric vehicle charging

DOE PAGES

Xi, Xiaomin; Sioshansi, Ramteen

2016-01-01

Flexibility in plug-in electric vehicle (PEV) charging can reduce PEV charging costs. Moreover, controlled PEV charging can be viewed as a limited form of energy storage, insomuch as charging loads are shifted from high-cost periods to lower-cost ones. Energy storage that is used for generation shifting is used in much the same manner. In this paper, we study these benefits of PEV charging, demonstrating that controlled PEV charging can reduce generation costs. As a result, we also determine how much energy storage would be needed to provide the same cost-reduction benefits that the PEV fleet does.

Quantifying the energy-storage benefits of controlled plug-in electric vehicle charging

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

Xi, Xiaomin; Sioshansi, Ramteen

Flexibility in plug-in electric vehicle (PEV) charging can reduce PEV charging costs. Moreover, controlled PEV charging can be viewed as a limited form of energy storage, insomuch as charging loads are shifted from high-cost periods to lower-cost ones. Energy storage that is used for generation shifting is used in much the same manner. In this paper, we study these benefits of PEV charging, demonstrating that controlled PEV charging can reduce generation costs. As a result, we also determine how much energy storage would be needed to provide the same cost-reduction benefits that the PEV fleet does.

Transportation Energy Futures Series: Freight Transportation Modal Shares: Scenarios for a Low-Carbon Future

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

Brogan, J. J.; Aeppli, A. E.; Beagan, D. F.

2013-03-01

Truck, rail, water, air, and pipeline modes each serve a distinct share of the freight transportation market. The current allocation of freight by mode is the product of technologic, economic, and regulatory frameworks, and a variety of factors -- price, speed, reliability, accessibility, visibility, security, and safety -- influence mode. Based on a comprehensive literature review, this report considers how analytical methods can be used to project future modal shares and offers insights on federal policy decisions with the potential to prompt shifts to energy-efficient, low-emission modes. There are substantial opportunities to reduce the energy used for freight transportation, butmore » it will be difficult to shift large volumes from one mode to another without imposing considerable additional costs on businesses and consumers. This report explores federal government actions that could help trigger the shifts in modal shares needed to reduce energy consumption and emissions. This is one in a series of reports produced as a result of the Transportation Energy Futures project, a Department of Energy-sponsored multi-agency effort to pinpoint underexplored strategies for reducing GHGs and petroleum dependence related to transportation.« less

Energy calibration issues in nuclear resonant vibrational spectroscopy: observing small spectral shifts and making fast calibrations.

PubMed

Wang, Hongxin; Yoda, Yoshitaka; Dong, Weibing; Huang, Songping D

2013-09-01

The conventional energy calibration for nuclear resonant vibrational spectroscopy (NRVS) is usually long. Meanwhile, taking NRVS samples out of the cryostat increases the chance of sample damage, which makes it impossible to carry out an energy calibration during one NRVS measurement. In this study, by manipulating the 14.4 keV beam through the main measurement chamber without moving out the NRVS sample, two alternative calibration procedures have been proposed and established: (i) an in situ calibration procedure, which measures the main NRVS sample at stage A and the calibration sample at stage B simultaneously, and calibrates the energies for observing extremely small spectral shifts; for example, the 0.3 meV energy shift between the 100%-(57)Fe-enriched [Fe4S4Cl4](=) and 10%-(57)Fe and 90%-(54)Fe labeled [Fe4S4Cl4](=) has been well resolved; (ii) a quick-switching energy calibration procedure, which reduces each calibration time from 3-4 h to about 30 min. Although the quick-switching calibration is not in situ, it is suitable for normal NRVS measurements.

Spectroscopic characterization of the ethyl radical-water complex.

PubMed

Lin, Chen; Finney, Brian A; Laufer, Allan H; Anglada, Josep M; Francisco, Joseph S

2016-10-14

An ab initio investigation has been employed to determine the structural and spectroscopic parameters, such as rotational constants, vibrational frequencies, vertical excitation energies, and the stability of the ethyl-water complex. The ethyl-water complex has a binding energy of 1.15 kcal⋅mol -1 . The interaction takes place between the hydrogen of water and the unpaired electron of the radical. This interaction is found to produce a red shift in the OH stretching bands of water of ca. 84 cm -1 , and a shift of all UV absorption bands to higher energies.

Quantum/molecular mechanics study of firefly bioluminescence on luciferase oxidative conformation

NASA Astrophysics Data System (ADS)

Pinto da Silva, Luís; Esteves da Silva, Joaquim C. G.

2014-07-01

This is the first report of a computational study of the color tuning mechanism of firefly bioluminescence, using the oxidative conformation of luciferase. The results of these calculations demonstrated that the electrostatic field generated by luciferase is fundamental both for the emission shift and efficiency. Further calculations indicated that a shift in emission is achieved by modulating the energy, at different degrees, of the emissive and ground states. These differences in energy modulation will then lead to changes in the energy gap between the states.

Effect of working consecutive night shifts on sleep time, prior wakefulness, perceived levels of fatigue and performance on a psychometric test in emergency registrars.

PubMed

Haire, Julia Christine Lydia; Ferguson, Sally Anne; Tilleard, James D; Negus, Paul; Dorrian, Jillian; Thomas, Matthew Jw

2012-06-01

To evaluate the effect of working consecutive night shifts on sleep time, prior wakefulness, perceived levels of fatigue and psychomotor performance in a group of Australian emergency registrars. A prospective observational study with a repeated within-subjects component was conducted. Sleep time was determined using sleep diaries and activity monitors. Subjective fatigue levels and reciprocal reaction times were evaluated before and after day and night shifts. A total of 11 registrars participated in the study with 120 shifts analysed. Sleep time was found to be similar during consecutive night and day shifts. The mean number of hours spent awake before the end of a night shift was 14.33. Subjective fatigue scores were worst at the end of a night shift. There was no difference in reciprocal reaction time between the end of night shift and the start of day shift. Registrars sleep a similar amount of time surrounding night and day shifts. Despite reporting the highest levels of fatigue at the end of a night shift, there is no significant difference in reaction times at the end of night shift compared with the beginning of day shift. This correlates with the finding that at the end of night shift the registrars have been awake for less than 16 h, which is the point at which psychomotor performance is expected to decline. © 2012 The Authors. EMA © 2012 Australasian College for Emergency Medicine and Australasian Society for Emergency Medicine.

Measurement of key resonances for the Al 24 ( p , γ ) Si 25 reaction rate using in-beam γ -ray spectroscopy

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

Longfellow, B.; Gade, A.; Brown, B. A.

Energy levels and branching ratios for the rp-process nucleus 25Si were determined from the reactions 9Be ( 26Si, 25Si) X and 9Be ( 25Al, 25Si) X using in-beam γ-ray spectroscopy with both high-efficiency and high-resolution detector arrays. Proton-unbound states at 3695(14) and 3802(11) keV were identified and assigned tentative spins and parities based on comparison to theory and the mirror nucleus. The 24Al (p, γ) 25Si reaction rate was calculated using the experimental states and states from charge-dependent USDA and USDB shell-model calculations with downward shifts of the 1s 1/2 proton orbital to account for the observed Thomas-Ehrman shift, leadingmore » to a factor of 10–100 increase in rate for the temperature region of 0.22 GK as compared to a previous calculation. These shifts may be applicable to neighboring nuclei, impacting the proton capture rates in this region of the chart.« less

Measurement of key resonances for the Al 24 ( p , γ ) Si 25 reaction rate using in-beam γ -ray spectroscopy

DOE PAGES

Longfellow, B.; Gade, A.; Brown, B. A.; ...

2018-05-04

Energy levels and branching ratios for the rp-process nucleus 25Si were determined from the reactions 9Be ( 26Si, 25Si) X and 9Be ( 25Al, 25Si) X using in-beam γ-ray spectroscopy with both high-efficiency and high-resolution detector arrays. Proton-unbound states at 3695(14) and 3802(11) keV were identified and assigned tentative spins and parities based on comparison to theory and the mirror nucleus. The 24Al (p, γ) 25Si reaction rate was calculated using the experimental states and states from charge-dependent USDA and USDB shell-model calculations with downward shifts of the 1s 1/2 proton orbital to account for the observed Thomas-Ehrman shift, leadingmore » to a factor of 10–100 increase in rate for the temperature region of 0.22 GK as compared to a previous calculation. These shifts may be applicable to neighboring nuclei, impacting the proton capture rates in this region of the chart.« less

Numerical study of bandwidth effect on stimulated Raman backscattering in nonlinear regime

NASA Astrophysics Data System (ADS)

Zhou, H. Y.; Xiao, C. Z.; Zou, D. B.; Li, X. Z.; Yin, Y.; Shao, F. Q.; Zhuo, H. B.

2018-06-01

Nonlinear behaviors of stimulated Raman scattering driven by finite bandwidth pumps are studied by one dimensional particle-in-cell simulations. The broad spectral feature of plasma waves and backscattered light reveals the different coupling and growth mechanisms, which lead to the suppression effect before the deep nonlinear stage. It causes nonperiodic plasma wave packets and reduces packet and etching velocities. Based on the negative frequency shift and electron energy distribution, the long-time evolution of instability can be divided into two stages by the relaxation time. It is a critical time after which the alleviation effects of nonlinear frequency shift and hot electrons are replaced by enhancement. Thus, the broadband pump suppresses instability at early time. However, it aggravates in the deep nonlinear stage by lifting the saturation level due to the coupling of the incident pump with each frequency shifted plasma wave. Our simulation results show that the nonlinear effects are valid in a bandwidth range from 2.25% to 3.0%, and the physics are similar within a nearby parameter space.

Washing when the sun is shining! How users interact with a household energy management system.

PubMed

Kobus, Charlotte B A; Mugge, Ruth; Schoormans, Jan P L

2013-01-01

To make optimal use of sustainable energy, domestic electricity consumption should shift to match local supply conditions. Energy management systems (EMS) are a new sustainable technology that can help to disrupt consumers' habits concerning electricity consumption, whilst reinforcing desired behaviours. This research examined the factors that influence the likelihood that people will shift their electricity consumption to match sustainable supply. Twenty-one interviews were conducted with households who had used the EMS 'Smart Wash' for several months. The findings showed that the likelihood of behaviour change is influenced by a combination of the user's motivation, specific contextual factors and the design of the EMS. Based on these results, several recommendations are given for the future design of EMSs. Energy management systems (EMS) are a new technology that encourages people to shift electricity consumption to match local solar supply. Interviews among users of an EMS showed that the likelihood of behaviour change is influenced by the combination of the user's motivation, contextual factors and the EMS design.

In-plane optical anisotropy of InAs/GaSb superlattices with alternate interfaces

PubMed Central

2013-01-01

The in-plane optical anisotropy (IPOA) in InAs/GaSb superlattices has been studied by reflectance difference spectroscopy (RDS) at different temperatures ranging from 80 to 300 K. We introduce alternate GaAs- and InSb-like interfaces (IFs), which cause the symmetry reduced from D2d to C2v. IPOA has been observed in the (001) plane along [110] and [11¯0] axes. RDS measurement results show strong anisotropy resonance near critical point (CP) energies of InAs and GaSb. The energy positions show red shift and RDS intensity decreases with the increasing temperature. For the superlattice sample with the thicker InSb-like IFs, energy positions show red shift, and the spectra exhibit stronger IPOA. The excitonic effect is clearly observed by RDS at low temperatures. It demonstrates that biaxial strain results in the shift of the CP energies and IPOA is enhanced by the further localization of the carriers in InSb-like IFs. PMID:23799946

Scattering characteristics of relativistically moving concentrically layered spheres

NASA Astrophysics Data System (ADS)

Garner, Timothy J.; Lakhtakia, Akhlesh; Breakall, James K.; Bohren, Craig F.

2018-02-01

The energy extinction cross section of a concentrically layered sphere varies with velocity as the Doppler shift moves the spectral content of the incident signal in the sphere's co-moving inertial reference frame toward or away from resonances of the sphere. Computations for hollow gold nanospheres show that the energy extinction cross section is high when the Doppler shift moves the incident signal's spectral content in the co-moving frame near the wavelength of the sphere's localized surface plasmon resonance. The energy extinction cross section of a three-layer sphere consisting of an olivine-silicate core surrounded by a porous and a magnetite layer, which is used to explain extinction caused by interstellar dust, also depends strongly on velocity. For this sphere, computations show that the energy extinction cross section is high when the Doppler shift moves the spectral content of the incident signal near either of olivine-silicate's two localized surface phonon resonances at 9.7 μm and 18 μm.

Study of nanometer-level precise phase-shift system used in electronic speckle shearography and phase-shift pattern interferometry

NASA Astrophysics Data System (ADS)

Jing, Chao; Liu, Zhongling; Zhou, Ge; Zhang, Yimo

2011-11-01

The nanometer-level precise phase-shift system is designed to realize the phase-shift interferometry in electronic speckle shearography pattern interferometry. The PZT is used as driving component of phase-shift system and translation component of flexure hinge is developed to realize micro displacement of non-friction and non-clearance. Closed-loop control system is designed for high-precision micro displacement, in which embedded digital control system is developed for completing control algorithm and capacitive sensor is used as feedback part for measuring micro displacement in real time. Dynamic model and control model of the nanometer-level precise phase-shift system is analyzed, and high-precision micro displacement is realized with digital PID control algorithm on this basis. It is proved with experiments that the location precision of the precise phase-shift system to step signal of displacement is less than 2nm and the location precision to continuous signal of displacement is less than 5nm, which is satisfied with the request of the electronic speckle shearography and phase-shift pattern interferometry. The stripe images of four-step phase-shift interferometry and the final phase distributed image correlated with distortion of objects are listed in this paper to prove the validity of nanometer-level precise phase-shift system.

Interplay of Bias-Driven Charging and the Vibrational Stark Effect in Molecular Junctions

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

Li, Yajing; Zolotavin, Pavlo; Doak, Peter

We observe large, reversible, bias driven changes in the vibrational energies of PCBM based on simultaneous transport and surface-enhanced Raman spectroscopy (SERS) measurements on PCBM-gold junctions. A combination of linear and quadratic shifts in vibrational energies with voltage is analyzed and compared with similar measurements involving C-60-gold junctions. A theoretical model based on density functional theory (DFT) calculations suggests that both a vibrational Stark effect and bias-induced charging of the junction contribute to the shifts in vibrational energies. In the PCBM case, a linear vibrational Stark effect is observed due to the permanent electric dipole moment of PCBM. The vibrationalmore » Stark shifts shown here for PCBM junctions are comparable to or larger than the charging effects that dominate in C-60 junctions.« less

Interplay of Bias-Driven Charging and the Vibrational Stark Effect in Molecular Junctions

DOE PAGES

Li, Yajing; Zolotavin, Pavlo; Doak, Peter; ...

2016-01-27

We observe large, reversible, bias driven changes in the vibrational energies of PCBM based on simultaneous transport and surface-enhanced Raman spectroscopy (SERS) measurements on PCBM-gold junctions. A combination of linear and quadratic shifts in vibrational energies with voltage is analyzed and compared with similar measurements involving C-60-gold junctions. A theoretical model based on density functional theory (DFT) calculations suggests that both a vibrational Stark effect and bias-induced charging of the junction contribute to the shifts in vibrational energies. In the PCBM case, a linear vibrational Stark effect is observed due to the permanent electric dipole moment of PCBM. The vibrationalmore » Stark shifts shown here for PCBM junctions are comparable to or larger than the charging effects that dominate in C-60 junctions.« less

Charge-state dynamics in electrostatic force spectroscopy

NASA Astrophysics Data System (ADS)

Ondráček, Martin; Hapala, Prokop; Jelínek, Pavel

2016-07-01

We present a numerical model that allows us to study the response of an oscillating probe in electrostatic force spectroscopy to charge switching in quantum dots at various time scales. The model provides more insight into the behavior of frequency shift and dissipated energy under different scanning conditions when measuring a temporarily charged quantum dot on a surface. Namely, we analyze the dependence of the frequency shift, the dissipated energy, and their fluctuations on the resonance frequency of the tip and on the electron tunneling rates across the tip-quantum dot and quantum dot-sample junctions. We discuss two complementary approaches to simulating the charge dynamics, a stochastic and a deterministic one. In addition, we derive analytic formulas valid for small amplitudes, describing relations between the frequency shift, dissipated energy, and the characteristic rates driving the charging and discharging processes.

Unique Reactivity of Transition Metal Atoms Embedded in Graphene to CO, NO, O₂ and O Adsorption: A First-Principles Investigation.

PubMed

Chu, Minmin; Liu, Xin; Sui, Yanhui; Luo, Jie; Meng, Changgong

2015-10-27

Taking the adsorption of CO, NO, O₂ and O as probes, we investigated the electronic structure of transition metal atoms (TM, TM = Fe, Co, Ni, Cu and Zn) embedded in graphene by first-principles-based calculations. We showed that these TM atoms can be effectively stabilized on monovacancy defects on graphene by forming plausible interactions with the C atoms associated with dangling bonds. These interactions not only give rise to high energy barriers for the diffusion and aggregation of the embedded TM atoms to withstand the interference of reaction environments, but also shift the energy levels of TM-d states and regulate the reactivity of the embedded TM atoms. The adsorption of CO, NO, O₂ and O correlates well with the weight averaged energy level of TM-d states, showing the crucial role of interfacial TM-C interactions on manipulating the reactivity of embedded TM atoms. These findings pave the way for the developments of effective monodispersed atomic TM composites with high stability and desired performance for gas sensing and catalytic applications.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model.

PubMed

Plotnikov, Nikolay V

2014-08-12

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model

PubMed Central

2015-01-01

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force. PMID:25136268

Time evolution of the Lamb shift.

PubMed

Wang, Da-Wei; Li, Zheng-Hong; Wang, Li-Gang; Zhu, Shi-Yao; Zubairy, M Suhail

2010-09-01

The time evolution of the Lamb shift that accompanies the real photon emission is studied for the first time (to our knowledge). The investigation of the explicit time dependence of the Lamb shift becomes possible because the self-energy of the free electron, which is divergent, is subtracted from the Hamiltonian after a unitary transformation. The Lamb shift can then be separated into two parts: one is the time-independent shift due to the virtual photon exchange, and the other is the time-dependent shift due to the real photon emission. The time evolution depends on the nature of the coupling spectrum of the reservoir.

An experimental and theoretical study of the A˜ 2A″Π -X˜ 2A' band system of the jet-cooled HBBr/DBBr free radical

NASA Astrophysics Data System (ADS)

Gharaibeh, Mohammed; Clouthier, Dennis J.; Tarroni, Riccardo

2016-06-01

The electronic spectra of the HBBr and DBBr free radicals have been studied in depth. These species were prepared in a pulsed electric discharge jet using a precursor mixture of BBr3 vapor and H2 or D2 in high pressure argon. Transitions to the electronic excited state of the jet-cooled radicals were probed with laser-induced fluorescence and the ground state energy levels were measured from the single vibronic level emission spectra. HBBr has an extensive band system in the red which involves a linear-bent transition between the two Renner-Teller components of what would be a 2Π state at linearity. We have used high level ab initio theory to calculate potential energy surfaces for the bent 2A' ground state and the linear A˜ 2A″Π excited state and we have determined the ro-vibronic energy levels variationally, including spin orbit effects. The correspondence between the computed and experimentally observed transition frequencies, upper state level symmetries, and H and B isotope shifts was used to make reliable assignments. We have shown that the ground state barriers to linearity, which range from 10 000 cm-1 in HBF to 2700 cm-1 in BH2, are inversely related to the energy of the first excited 2Σ (2A') electronic state. This suggests that a vibronic coupling mechanism is responsible for the nonlinear equilibrium geometries of the ground states of the HBX free radicals.

Is the Lamb shift chemically significant?

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Bauschlicher, Charles W., Jr.; Schwenke, David W.; Pyykko, Pekka; Arnold, James (Technical Monitor)

2001-01-01

The contribution of the Lamb shift to the atomization energies of some prototype molecules, BF3, AlF3, and GaF3, is estimated by a perturbation procedure. It is found to be in the range of 3-5% of the one-electron scalar relativistic contribution to the atomization energy. The maximum absolute value is 0.2 kcal/mol for GaF3. These sample calculations indicate that the Lamb shift is probably small enough to be neglected for energetics of molecules containing light atoms if the target accuracy is 1 kcal/mol, but for higher accuracy calculations and for molecules containing heavy elements it must be considered.

The g Factors of Ground State of Ruby and Their Pressure-Induced Shifts

NASA Astrophysics Data System (ADS)

Ma, Dongping; Zhang, Hongmei; Chen, Jurong; Liu, Yanyun

1998-12-01

By using the theory of pressure-induced shifts and the eigenfunctions at normal and various pressures obtained from the diagonalization of the complete d3 energy matrix adopting C3v symmetry, g factors of the ground state of ruby and their pressure-induced shifts have been calculated. The results are in very good agreement with the experimental data. For the precise calculation of properties of the ground skate, it is necessary to take into account the effects of all the excited states by the diagonalization of the complete energy matrix. The project (Grant No. 19744001) supported by National Natural Science Foundation of China

Energy at the Frontier: Low Carbon Energy System Transitions and Innovation in Four Prime Mover Countries

NASA Astrophysics Data System (ADS)

Araujo, Kathleen M.

All too often, discussion about the imperative to change national energy pathways revolves around long timescales and least cost economics of near-term energy alternatives. While both elements certainly matter, they don't fully reflect what can drive such development trajectories. This study explores national energy transitions by examining ways in which four prime mover countries of low carbon energy technology shifted away from fossil fuels, following the first global oil crisis of 1973. The research analyzes the role of readiness, sectoral contributions and adaptive policy in the scale-up and innovations of advanced, alternative energy technologies. Cases of Brazilian biofuels, Danish wind power, French nuclear power and Icelandic geothermal energy are analyzed for a period of four decades. Fundamentally, the research finds that significant change can occur in under 15 years; that technology complexity need not necessarily impede change; and that countries of different governance approaches and consumption levels can effectuate such transitions. This research also underscores that low carbon energy technologies may be adopted before they are competitive and then become competitive in the process. (Copies available exclusively from MIT Libraries, libraries.mit.edu/docs - docs mit.edu)

Energy, Society, and Education, with Emphasis on Educational Technology Policy for K-12

NASA Astrophysics Data System (ADS)

Chedid, Loutfallah Georges

2005-03-01

This paper begins by examining the profound impact of energy usage on our lives, and on every major sector of the economy. Then, the anticipated US energy needs by the year 2025 are presented based on the Department of Energy's projections. The paper considers the much-touted National Energy Policy Report, and identifies a major flaw where the policy report neglects education as a contributor to solving future energy problems. The inextricable interaction between energy solutions and education is described, with emphasis on education policy as a potential vehicle for developing economically and commercially sustainable energy systems that have a minimal impact on the environment. With that said, an earnest argument is made as to the need to educate science, technology, engineering, and mathematics (STEM) proficient individuals for the energy technology development workforce, starting with the K-12 level. A framework for the aforementioned STEM education policies is presented that includes a sustained national awareness campaign, address the teacher's salary issues, and addresses teacher quality issues. Moreover, the framework suggests a John Dewey-style "learning-by-doing" shift in pedagogy. Finally, the framework presents specific changes to the current national standards that would be valuable to the 21st century student.

Numerical investigation of frequency spectrum in the Hasegawa-Wakatani model

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

Kim, Juhyung; Terry, P. W.

2013-10-15

The wavenumber-frequency spectrum of the two-dimensional Hasegawa-Wakatani model is investigated in the hydrodynamic, intermediate, and adiabatic regimes. A nonlinear frequency and a line width related to energy transfer properties provide a measure of the average frequency and spectral broadening, respectively. In the adiabatic regime, narrow spectra, typical of wave turbulence, are observed with a nonlinear frequency shift in the electron drift direction. In the hydrodynamic regime, broad spectra with almost zero nonlinear frequencies are observed. Nonlinear frequency shifts are shown to be related to nonlinear energy transfer by vorticity advection through the high frequency region of the spectrum. In themore » intermediate regime, the nonlinear frequency shift for density fluctuations is observed to be weaker than that of electrostatic potential fluctuations. The weaker frequency shift of the density fluctuations is due to nonlinear density advection, which favors energy transfer in the low frequency range. Both the nonlinear frequency and the spectral width increase with poloidal wavenumber k{sub y}. In addition, in the adiabatic regime where the nonlinear interactions manifest themselves in the nonlinear frequency shift, the cross-phase between the density and potential fluctuations is observed to match a linear relation, but only if the linear response of the linearly stable eigenmode branch is included. Implications of these numerical observations are discussed.« less

Regulation of Na(+)/K(+)-ATPase by nuclear respiratory factor 1: implication in the tight coupling of neuronal activity, energy generation, and energy consumption.

PubMed

Johar, Kaid; Priya, Anusha; Wong-Riley, Margaret T T

2012-11-23

NRF-1 regulates mediators of neuronal activity and energy generation. NRF-1 transcriptionally regulates Na(+)/K(+)-ATPase subunits α1 and β1. NRF-1 functionally regulates mediators of energy consumption in neurons. NRF-1 mediates the tight coupling of neuronal activity, energy generation, and energy consumption at the molecular level. Energy generation and energy consumption are tightly coupled to neuronal activity at the cellular level. Na(+)/K(+)-ATPase, a major energy-consuming enzyme, is well expressed in neurons rich in cytochrome c oxidase, an important enzyme of the energy-generating machinery, and glutamatergic receptors that are mediators of neuronal activity. The present study sought to test our hypothesis that the coupling extends to the molecular level, whereby Na(+)/K(+)-ATPase subunits are regulated by the same transcription factor, nuclear respiratory factor 1 (NRF-1), found recently by our laboratory to regulate all cytochrome c oxidase subunit genes and some NMDA and AMPA receptor subunit genes. By means of multiple approaches, including in silico analysis, electrophoretic mobility shift and supershift assays, in vivo chromatin immunoprecipitation, promoter mutational analysis, and real-time quantitative PCR, NRF-1 was found to functionally bind to the promoters of Atp1a1 and Atp1b1 genes but not of the Atp1a3 gene in neurons. The transcripts of Atp1a1 and Atp1b1 subunit genes were up-regulated by KCl and down-regulated by tetrodotoxin. Atp1b1 is positively regulated by NRF-1, and silencing of NRF-1 with small interference RNA blocked the up-regulation of Atp1b1 induced by KCl, whereas overexpression of NRF-1 rescued these transcripts from being suppressed by tetrodotoxin. On the other hand, Atp1a1 is negatively regulated by NRF-1. The binding sites of NRF-1 on Atp1a1 and Atp1b1 are conserved among mice, rats, and humans. Thus, NRF-1 regulates key Na(+)/K(+)-ATPase subunits and plays an important role in mediating the tight coupling between energy consumption, energy generation, and neuronal activity at the molecular level.

C and RB Fountains:. Recent Results

NASA Astrophysics Data System (ADS)

Bize, S.; Sortais, Y.; Abgrall, M.; Zhang, S.; Calonico, D.; Mandache, C.; Lemonde, P.; Laurent, P.; Santarelli, G.; Salomon, C.; Clairon, A.; Luiten, A.; Tobar, M.

2002-04-01

We discuss the present performance and limits of our Cs and Rb fountains. The BNM/LPTF operates three cold atom clocks: two Cs fountains and a dual Cs-Rb fountain. By using an ultra-stable cryogenic sapphire oscillator to interrogate the atoms the frequency stability reaches 3.6 × 10-14τ-1/2. The accuracy of our fountains is now near 10-15. We discuss here the problems to be solved to reach a 10-16 accuracy. For instance this implies a continuous monitoring of the collisional frequency shift at the percent level in Cs. In contrast, 87Rb cold atom clocks exhibit a collisional shift ~ 100 times smaller than Cs which should lead to a better ultimate accuracy. Comparing the hyperfine energies of atoms with different atomic numbers Z, one can search for a possible violation of the Einstein Equivalence Principle. When interpreted as a test of the stability of the fine structure constant (α = e2/4πγ0ħc), measurements of the ratio νRb/νCs spread over a two year interval show no change of α at the 7 × 10-15/year level.

Caloric stress alters fat characteristics and Hsp70 expression in milk somatic cells of lactating beef cows

PubMed Central

Eitam, Harel; Brosh, Arieh; Orlov, Alla; Izhaki, Ido

2008-01-01

Selection for higher production rate in cattle inhabiting challenging habitats may be considered disadvantageous because of possible deleterious effects on immunity and reproduction and, consequently, on calf crop percentage. In Israel, free-grazing high productive beef cows experience reduction in nutritional quality of forage during up to 8 months of the year. As milk production by dams dictates calf performance, dam’s nutritional needs and rebreeding rates, the aim of the present study was to test how lactating beef cows deal with combined caloric and protein stress both at the productive and self protective levels. For this purpose, we studied the effect of long-term caloric stress on milk characteristics and gene expression of stress and milk components producing proteins. Lactating dams responded to caloric stress by decreased body weight, milk, and milk protein production. To compensate for total energy loses in milk, they produced milk of higher fat concentration and shifted the proportions of its fatty acids towards long and unsaturated ones. This was reflected by increased mRNA transcription of the fatty acid binding protein. Prolonged low-energy diet promoted cell-specific heat shock protein (Hsp) response; whereas significant increase of Hsp90 but unchanged levels of Hsp70 proteins were observed in white blood cells, the expression of Hsp70 in milk somatic cells was markedly attenuated, in parallel with a marked increase of αs1-casein expression. At the mammary gland level, these results may indicate a decrease in turnover of proteins and a shift to an exclusive expression of milk components producing factors. Similar responses to caloric stress were revealed also in ketotic dairy cows. Ketosis promoted a shift towards long and unsaturated fatty acids and an increased expression of αs1-casein in milk somatic cells. These findings may reflect an evolutionary-preserved mechanism in lactating cows for coping with caloric restriction. Overall, our results provide an index to test suitability of beef cattle breeds to inadequate caloric demands. PMID:18704763

A Quasi-Classical Model of the Hubbard Gap in Lightly Compensated Semiconductors

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

Poklonski, N. A.; Vyrko, S. A.; Kovalev, A. I.

2016-03-15

A quasi-classical method for calculating the narrowing of the Hubbard gap between the A{sup 0} and A{sup +} acceptor bands in a hole semiconductor or the D{sup 0} and D{sup –} donor bands in an electron semiconductor is suggested. This narrowing gives rise to the phenomenon of a semiconductor transition from the insulator to metal state with an increase in doping level. The major (doping) impurity can be in one of three charge states (–1, 0, or +1), while the compensating impurity can be in states (+1) or (–1). The impurity distribution over the crystal is assumed to be randommore » and the width of Hubbard bands (levels), to be much smaller than the gap between them. It is shown that narrowing of the Hubbard gap is due to the formation of electrically neutral acceptor (donor) states of the quasicontinuous band of allowed energies for holes (electrons) from excited states. This quasicontinuous band merges with the top of the valence band (v band) for acceptors or with the bottom of the conduction band (c band) for donors. In other words, the top of the v band for a p-type semiconductor or the bottom of the c band for an n-type semiconductor is shifted into the band gap. The value of this shift is determined by the maximum radius of the Bohr orbit of the excited state of an electrically neutral major impurity atom, which is no larger than half the average distance between nearest impurity atoms. As a result of the increasing dopant concentration, the both Hubbard energy levels become shallower and the gap between them narrows. Analytical formulas are derived to describe the thermally activated hopping transition of holes (electrons) between Hubbard bands. The calculated gap narrowing with increasing doping level, which manifests itself in a reduction in the activation energy ε{sub 2} is consistent with available experimental data for lightly compensated p-Si crystals doped with boron and n-Ge crystals doped with antimony.« less

Multidimensional photoemission spectroscopy—the space-charge limit

NASA Astrophysics Data System (ADS)

Schönhense, B.; Medjanik, K.; Fedchenko, O.; Chernov, S.; Ellguth, M.; Vasilyev, D.; Oelsner, A.; Viefhaus, J.; Kutnyakhov, D.; Wurth, W.; Elmers, H. J.; Schönhense, G.

2018-03-01

Photoelectron spectroscopy, especially at pulsed sources, is ultimately limited by the Coulomb interaction in the electron cloud, changing energy and angular distribution of the photoelectrons. A detailed understanding of this phenomenon is crucial for future pump-probe photoemission studies at (x-ray) free electron lasers and high-harmonic photon sources. Measurements have been performed for Ir(111) at hν = 1000 eV with photon flux densities between ˜102 and 104 photons per pulse and μm2 (beamline P04/PETRA III, DESY Hamburg), revealing space-charge induced energy shifts of up to 10 eV. In order to correct the essential part of the energy shift and restore the electron distributions close to the Fermi energy, we developed a semi-analytical theory for the space-charge effect in cathode-lens instruments (momentum microscopes, photoemission electron microscopes). The theory predicts a Lorentzian profile of energy isosurfaces and allows us to quantify the charge cloud from measured energy profiles. The correction is essential for the determination of the Fermi surface, as we demonstrate by means of ‘k-space movies’ for the prototypical high-Z material tungsten. In an energy interval of about 1 eV below the Fermi edge, the bandstructure can be restored up to substantial shifts of ˜7 eV. Scattered photoelectrons strongly enhance the inelastic background in the region several eV below E F, proving that the majority of scattering events involves a slow electron. The correction yields a gain of two orders of magnitude in usable intensity compared with the uncorrected case (assuming a tolerable shift of 250 meV). The results are particularly important for future experiments at SASE-type free electron lasers, since the correction also works for strongly fluctuating (but known) pulse intensities.

A rotamer energy level study of sulfuric acid.

PubMed

Partanen, Lauri; Pesonen, Janne; Sjöholm, Elina; Halonen, Lauri

2013-10-14

It is a common approach in quantum chemical calculations for polyatomic molecules to rigidly constrain some of the degrees of freedom in order to make the calculations computationally feasible. However, the presence of the rigid constraints also affects the kinetic energy operator resulting in the frozen mode correction, originally derived by Pesonen [J. Chem. Phys. 139, 144310 (2013)]. In this study, we compare the effects of this correction to several different approximations to the kinetic energy operator used in the literature, in the specific case of the rotamer energy levels of sulfuric acid. The two stable conformers of sulfuric acid are connected by the rotations of the O-S-O-H dihedral angles and possess C2 and Cs symmetry in the order of increasing energy. Our results show that of the models tested, the largest differences with the frozen mode corrected values were obtained by simply omitting the passive degrees of freedom. For the lowest 17 excited states, this inappropriate treatment introduces an increase of 9.6 cm(-1) on average, with an increase of 8.7 cm(-1) in the zero-point energies. With our two-dimensional potential energy surface calculated at the CCSD(T)-F12a/VDZ-F12 level, we observe a radical shift in the density of states compared to the harmonic picture, combined with an increase in zero point energy. Thus, we conclude that the quantum mechanical inclusion of the different conformers of sulfuric acid have a significant effect on its vibrational partition function, suggesting that it will also have an impact on the computational values of the thermodynamic properties of any reactions where sulfuric acid plays a role. Finally, we also considered the effect of the anharmonicities for the other vibrational degrees of freedom with a VSCF-calculation at the DF-MP2-F12/VTZ-F12 level of theory but found that the inclusion of the other conformer had the more important effect on the vibrational partition function.

Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components.

PubMed

Makarewicz, Jan; Shirkov, Leonid

2016-05-28

The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-ζ (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 Å from the pyridine plane and shifted by 0.218 Å from the center of mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy De of 392 cm(-1) is close to that of 387 cm(-1) calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, De for PAr becomes slightly lower than De for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics.

Model-Based Sensor Placement for Component Condition Monitoring and Fault Diagnosis in Fossil Energy Systems

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

Mobed, Parham; Pednekar, Pratik; Bhattacharyya, Debangsu

Design and operation of energy producing, near “zero-emission” coal plants has become a national imperative. This report on model-based sensor placement describes a transformative two-tier approach to identify the optimum placement, number, and type of sensors for condition monitoring and fault diagnosis in fossil energy system operations. The algorithms are tested on a high fidelity model of the integrated gasification combined cycle (IGCC) plant. For a condition monitoring network, whether equipment should be considered at a unit level or a systems level depends upon the criticality of the process equipment, its likeliness to fail, and the level of resolution desiredmore » for any specific failure. Because of the presence of a high fidelity model at the unit level, a sensor network can be designed to monitor the spatial profile of the states and estimate fault severity levels. In an IGCC plant, besides the gasifier, the sour water gas shift (WGS) reactor plays an important role. In view of this, condition monitoring of the sour WGS reactor is considered at the unit level, while a detailed plant-wide model of gasification island, including sour WGS reactor and the Selexol process, is considered for fault diagnosis at the system-level. Finally, the developed algorithms unify the two levels and identifies an optimal sensor network that maximizes the effectiveness of the overall system-level fault diagnosis and component-level condition monitoring. This work could have a major impact on the design and operation of future fossil energy plants, particularly at the grassroots level where the sensor network is yet to be identified. In addition, the same algorithms developed in this report can be further enhanced to be used in retrofits, where the objectives could be upgrade (addition of more sensors) and relocation of existing sensors.« less

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

Komiyama, Ryoichi; Marnay, Chris; Stadler, Michael

In this analysis, the authors projected Japan's energy demand/supply and energy-related CO{sub 2} emissions to 2050. Their analysis of various scenarios indicated that Japan's CO{sub 2} emissions in 2050 could be potentially reduced by 26-58% from the current level (FY 2005). These results suggest that Japan could set a CO{sub 2} emission reduction target for 2050 at between 30% and 60%. In order to reduce CO{sub 2} emissions by 60% in 2050 from the present level, Japan will have to strongly promote energy conservation at the same pace as an annual rate of 1.9% after the oil crises (to cutmore » primary energy demand per GDP (TPES/GDP) in 2050 by 60% from 2005) and expand the share of non-fossil energy sources in total primary energy supply in 2050 to 50% (to reduce CO{sub 2} emissions per primary energy demand (CO{sub 2}/TPES) in 2050 by 40% from 2005). Concerning power generation mix in 2050, nuclear power will account for 60%, solar and other renewable energy sources for 20%, hydro power for 10% and fossil-fired generation for 10%, indicating substantial shift away from fossil fuel in electric power supply. Among the mitigation measures in the case of reducing CO{sub 2} emissions by 60% in 2050, energy conservation will make the greatest contribution to the emission reduction, being followed by solar power, nuclear power and other renewable energy sources. In order to realize this massive CO{sub 2} abatement, however, Japan will have to overcome technological and economic challenges including the large-scale deployment of nuclear power and renewable technologies.« less

Precise determination of lattice phase shifts and mixing angles

DOE PAGES

Lu, Bing -Nan; Lähde, Timo A.; Lee, Dean; ...

2016-07-09

Here, we introduce a general and accurate method for determining lattice phase shifts and mixing angles, which is applicable to arbitrary, non-cubic lattices. Our method combines angular momentum projection, spherical wall boundaries and an adjustable auxiliary potential. This allows us to construct radial lattice wave functions and to determine phase shifts at arbitrary energies. For coupled partial waves, we use a complex-valued auxiliary potential that breaks time-reversal invariance. We benchmark our method using a system of two spin-1/2 particles interacting through a finite-range potential with a strong tensor component. We are able to extract phase shifts and mixing angles formore » all angular momenta and energies, with precision greater than that of extant methods. We discuss a wide range of applications from nuclear lattice simulations to optical lattice experiments.« less

A feasibility assessment for the application of biogas and wind power in the farm environment as sustainable sources of energy

NASA Astrophysics Data System (ADS)

Carbo, Laura C.

The depletion of energy sources and the ever-increasing energy demand---and consequently price escalation---is a problem that concerns the global population. Despite the concept of energy crisis being widely accepted nowadays, there is a lot of scepticism and misinformation on the possible alternatives to alleviate the environmental and economic impacts of conventional energy generation. Renewable energy technologies are constantly experiencing significant innovation and improvements. This thesis sought to assess the potential of small dairy farms to make an energy shift and identify the practical benefits and possible downfalls of this shift. Wind power and biogas digestion were analysed in this thesis, and a model to assess these technologies at any given farm was developed on VBA. For the case studied in this research both technologies were concluded to be feasible from an economic point of view. Although the initial investment can seem costly, considering the relatively low payback period and the currently available subsidies the economic implications are not an obstacle. The model developed on VBA is applicable to any region, given the right data is put into the programme. Considering the global energy concern, models such as the one developed in this thesis are an appropriate tool to identify potential shifts to greener solutions and prove to users that it can be economically profitable for them as well as environmentally beneficial.

Molecular docking and structural analysis of non-opioid analgesic drug acemetacin with halogen substitution: A DFT approach

NASA Astrophysics Data System (ADS)

Leenaraj, D. R.; Manimaran, D.; Joe, I. Hubert

2016-11-01

Acemetacin is a non-opioid analgesic which belongs to the class, the non-steroidal anti-inflammatory drug. The bioactive conformer was identified through potential energy surface scan studies. Spectral features of acemetacin have been probed by the techniques of Fourier transform infrared, Raman and Nuclear magnetic resonance combined with density functional theory calculations at the B3LYP level with 6-311 + G(d,p) basis set. The detailed interpretation of vibrational spectral assignments has been carried out on the basis of potential energy distribution method. Geometrical parameters reveal that the carbonyl substitution in between chlorophenyl and indole ring leads to a significant loss of planarity. The red-shifted Cdbnd O stretching wavenumber describe the conjugation between N and O atoms. The shifted Csbnd H stretching wavenumbers of Osbnd CH3 and Osbnd CH2 groups depict the back-donation and induction effects. The substitution of halogen atoms on the title molecule influences the charge distribution and the geometrical parameters. Drug activity and binding affinity of halogen substitution in title molecule with target protein were undertaken by molecular docking study. This study enlightens the effects of bioefficiency due to the halogen substitution in the molecule.

Preliminary study of kaonic deuterium X-rays by the SIDDHARTA experiment at DAΦNE.

PubMed

Bazzi, M; Beer, G; Berucci, C; Bombelli, L; Bragadireanu, A M; Cargnelli, M; Curceanu Petrascu, C; Dʼuffizi, A; Fiorini, C; Frizzi, T; Ghio, F; Guaraldo, C; Hayano, R; Iliescu, M; Ishiwatari, T; Iwasaki, M; Kienle, P; Levi Sandri, P; Longoni, A; Marton, J; Okada, S; Pietreanu, D; Ponta, T; Romero Vidal, A; Sbardella, E; Scordo, A; Shi, H; Sirghi, D L; Sirghi, F; Tatsuno, H; Tudorache, A; Tudorache, V; Vazquez Doce, O; Widmann, E; Zmeskal, J

2013-06-03

The study of the [Formula: see text] system at very low energies plays a key role for the understanding of the strong interaction between hadrons in the strangeness sector. At the DAΦNE electron-positron collider of Laboratori Nazionali di Frascati we studied kaonic atoms with [Formula: see text] and [Formula: see text], taking advantage of the low-energy charged kaons from Φ -mesons decaying nearly at rest. The SIDDHARTA experiment used X-ray spectroscopy of the kaonic atoms to determine the transition yields and the strong interaction induced shift and width of the lowest experimentally accessible level (1s for H and D and 2p for He). Shift and width are connected to the real and imaginary part of the scattering length. To disentangle the isospin dependent scattering lengths of the antikaon-nucleon interaction, measurements of [Formula: see text] and of [Formula: see text] are needed. We report here on an exploratory deuterium measurement, from which a limit for the yield of the K-series transitions was derived: [Formula: see text] and [Formula: see text] (CL 90%). Also, the upcoming SIDDHARTA-2 kaonic deuterium experiment is introduced.

Can the bump in the composite spectrum of GRB 910503 be an emission line feature of gamma-ray bursts?

NASA Astrophysics Data System (ADS)

Qin, Yi-Ping; Zhang, Fu-Wen

2005-12-01

Appearing in the composite spectral data of BATSE, EGRET and COMPTEL for GRB 910503, there is a bump at around 1600 keV. We perform a statistical analysis on the spectral data, trying to find out if the bump could be accounted for by a blue-shifted and significantly broadened rest frame line due to the Doppler effect of an expanding fireball surface. We made an F-test and adopted previously proposed criteria. The study reveals that the criteria are well satisfied and the feature can be interpreted as the blue shifted 6.4 keV line. From the fit with this line taken into account, we find the Lorentz factor of this source to be Γ = 116+9-9 (at the 68% confident level, triangleχ2 = 1) and the rest frame spectral peak energy to be E0,p = 2.96+0.24-0.18 keV. Although the existence of the emission line feature requires other independent tests to confirm, the analysis suggests that it is feasible to detect emission line features in the high energy range of GRB spectra when taking into account the Doppler effect of fireball expansion.

Energy Harvesters for Wearable and Stretchable Electronics: From Flexibility to Stretchability.

PubMed

Wu, Hao; Huang, YongAn; Xu, Feng; Duan, Yongqing; Yin, Zhouping

2016-12-01

The rapid advancements of wearable electronics have caused a paradigm shift in consumer electronics, and the emerging development of stretchable electronics opens a new spectrum of applications for electronic systems. Playing a critical role as the power sources for independent electronic systems, energy harvesters with high flexibility or stretchability have been the focus of research efforts over the past decade. A large number of the flexible energy harvesters developed can only operate at very low strain level (≈0.1%), and their limited flexibility impedes their application in wearable or stretchable electronics. Here, the development of highly flexible and stretchable (stretchability >15% strain) energy harvesters is reviewed with emphasis on strategies of materials synthesis, device fabrication, and integration schemes for enhanced flexibility and stretchability. Due to their particular potential applications in wearable and stretchable electronics, energy-harvesting devices based on piezoelectricity, triboelectricity, thermoelectricity, and dielectric elastomers have been largely developed and the progress is summarized. The challenges and opportunities of assembly and integration of energy harvesters into stretchable systems are also discussed. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Acceptor binding energies in GaN and AlN

NASA Astrophysics Data System (ADS)

Mireles, Francisco; Ulloa, Sergio E.

1998-08-01

We employ effective-mass theory for degenerate hole bands to calculate the acceptor binding energies for Be, Mg, Zn, Ca, C, and Si substitutional acceptors in GaN and AlN. The calculations are performed through the 6×6 Rashba-Sheka-Pikus and the Luttinger-Kohn matrix Hamiltonians for wurtzite (WZ) and zinc-blende (ZB) crystal phases, respectively. An analytic representation for the acceptor pseudopotential is used to introduce the specific nature of the impurity atoms. The energy shift due to polaron effects is also considered in this approach. The ionization energy estimates are in very good agreement with those reported experimentally in WZ GaN. The binding energies for ZB GaN acceptors are all predicted to be shallower than the corresponding impurities in the WZ phase. The binding-energy dependence upon the crystal-field splitting in WZ GaN is analyzed. Ionization levels in AlN are found to have similar ``shallow'' values to those in GaN, but with some important differences which depend on the band structure parametrizations, especially the value of the crystal-field splitting used.

Time evolution, Lamb shift, and emission spectra of spontaneous emission of two identical atoms

NASA Astrophysics Data System (ADS)

Wang, Da-Wei; Li, Zheng-Hong; Zheng, Hang; Zhu, Shi-Yao

2010-04-01

A unitary transformation method is used to investigate the dynamic evolution of two multilevel atoms, in the basis of symmetric and antisymmetric states, with one atom being initially prepared in the first excited state and the other in the ground state. The unitary transformation guarantees that our calculations are based on the ground state of the atom-field system and the self-energy is subtracted at the beginning. The total Lamb shifts of the symmetric and antisymmetric states are divided into transformed shift and dynamic shift. The transformed shift is due to emitting and reabsorbing of virtual photons, by a single atom (nondynamic single atomic shift) and between the two atoms (quasi-static shift). The dynamic shift is due to the emitting and reabsorbing of real photons, by a single atom (dynamic single atomic shift) and between the two atoms (dynamic interatomic shift). The emitting and reabsorbing of virtual and real photons between the two atoms result in the interatomic shift, which does not exist for the one-atom case. The spectra at the long-time limit are calculated. If the distance between the two atoms is shorter than or comparable to the wavelength, the strong coupling between the two atoms splits the spectrum into two peaks, one from the symmetric state and the other from the antisymmetric state. The origin of the red or blue shifts for the symmetric and antisymmetric states mainly lies in the negative or positive interaction energy between the two atoms. In the investigation of the short time evolution, we find the modification of the effective density of states by the interaction between two atoms can modulate the quantum Zeno and quantum anti-Zeno effects in the decays of the symmetric and antisymmetric states.

On the spectroscopic constants, first electronic state, vibrational frequencies, and isomerization of hydroxymethylene (HCOH+)

NASA Astrophysics Data System (ADS)

Theis, Riley A.; Fortenberry, Ryan C.

2017-09-01

The hydroxymethylene cation (HCOH+) is believed to be chemically independent of the more stable formaldehyde cation isomer in interstellar chemistry and may likely be a precursor to methanol in chemical reaction networks. Previous work is corroborated here showing that the trans conformer of HCOH+ is 3.48 kcal/mol lower than the cis on the potential energy surface. The small energy difference between the conformers and the much larger dipole moment of cis-HCOH+ (2.73 D) make this conformer more likely to be observed than trans-HCOH+ via telescopic rotational spectroscopy. A strong adiabatic shift is also predicted in the first electronic excitation into the 1 2A‧‧/2 2A state out of either conformer into a C1 structure reducing the excitation wavelength from the near-ultraviolet all the way into the near-infrared. The full set of fundamental vibrational frequencies are also computed here at high-level. The 3306.0 cm-1 and 3225.3 cm-1 hydroxide stretches, respective of bare trans- and cis-HCOH+ , are in agreement with previous theory but are significantly higher than the frequencies determined from previous experiment utilizing argon tagging techniques. This shift is likely because the proton-bound complex created with the argon tag reduces the experimental frequencies. Lower-level computations including the argon tag bring the hydroxide stretches much closer to the experimental frequencies indicating that the predicted frequencies for bare HCOH+ are likely well-described.

Photoemission study of CaF2- and SrF2-GaAs(110) interfaces formed at room temperature

NASA Astrophysics Data System (ADS)

Mao, D.; Young, K.; Kahn, A.; Zanoni, R.; McKinley, J.; Margaritondo, G.

1989-06-01

Interfaces formed by evaporating CaF2 or SrF2 on room-temperature GaAs(110) are studied with synchrotron-radiation photoemission spectroscopy. The fluoride films grow uniformly on the GaAs surface. The deposition of CaF2 and SrF2 induces a large initial band bending on p-type GaAs (~0.9 eV) and a small initial band bending on n-type GaAs (~0.25 eV). The valence band is dominated by the F 2p peak which shifts toward high binding energies by ~1.5 eV after the deposition of >=16 Å fluoride. This shift reflects an increase in the valence-band offset between the two materials as the film forms. The final band offsets are estimated at 7.7 and 8.0 eV for CaF2 and SrF2, respectively, and are in qualitative agreement with those expected from the fluoride-Si data. Core-level measurements indicate that no reaction or decomposition of the MF2 molecule takes place at the interface. The F 2s core-level line shape and the increase in the binding-energy separation of F 2s and Ca 3p with increasing coverage suggest the presence of an interface F component. Contrary to the CaF2/Si case, no measurable Ca-substrate bonding effect is observed. The dissociative effect of uv irradiation on the CaF2 film is also investigated.

Impacts of northern Tibetan Plateau on East Asian summer rainfall via modulating midlatitude transient eddies

NASA Astrophysics Data System (ADS)

Deng, Jiechun; Xu, Haiming; Shi, Ning; Zhang, Leying; Ma, Jing

2017-08-01

Roles of the Tibetan Plateau (TP) in forming and changing the seasonal Asian climate system have been widely explored. However, little is known about modulation effects of the TP on extratropical transient eddies (TEs) and subsequent synoptic responses of the East Asian rainfall. In this study, the Community Atmosphere Model version 5.1 coupled with a slab ocean model is employed to highlight the important role of the TP in regulating the upper-tropospheric transient wave train. Comparison between sensitivity experiments with and without the TP shows that the northern TP excites a strong anomalous anticyclone, which shifts the upper-level East Asian westerly jet northward and helps transfer barotropic and baroclinic energy from the mean flow to the synoptic TE flow. The transient wave train is primarily shifted northward by northern TP and is forced to propagate southeastward along the eastern flank of the TP until reaching eastern China. Before the strengthening of monsoonal southerlies, the TP-modulated transient wave train cools the troposphere, which decreases the static stability over northern China. Meanwhile, the associated anomalous warm advection induces ascending motion, leading to excessive rainfall by releasing unstable energy as the southerly strengthens. Due to the southeastward propagation of the wave train, anomalous heavy rainfall subsequently appears over eastern China from north to south, which increases day-to-day rainfall variation in this region. Additionally, occurrence of this upper-tropospheric transient wave train associated with low-level southerly peak is substantially increased by northern TP.

Is Shift Work Associated with Lipid Disturbances and Increased Insulin Resistance?

PubMed

Alefishat, Eman; Abu Farha, Rana

2015-11-01

Shift work is associated with higher risk of metabolic disturbances and cardiovascular diseases. There are contradictory reports on the effect of shift work on lipid parameters in the literature. No studies have investigated any possible association between shift work and the ratio of serum triglyceride to high density lipoprotein cholesterol (TG/HDL-C ratio). This ratio can be used as a predictor for insulin resistance. The main aim of the present cross-sectional study was to investigate the association between shift work and serum TG/HDL-C ratio, TG level, and HDL-C level. One hundred and forty adult Jordanian employees were recruited. Demographic data, lifestyle habits, clinical parameters, and working patterns data were documented through a well-structured questionnaire. Serum TG and HDL-C levels were measured after at least 9 hours fasting using enzymatic assay procedure. Compared with daytime workers (58 subjects), shift workers (82 subjects) displayed higher TG/HDL-C ratio (r = 0.217, P = 0.013), higher serum TG levels (r = 0.220, P = 0.012), and lower HDL-C levels (r = -0.200, P = 0.016). Among shift workers, 30.5% were found to have a TG/HDL-C ratio >3.5 compared with 8.6% of daytime workers (P = 0.002). In the present study, shift work was shown to be associated with higher TG/HDL-C ratio, higher serum TG, and lower HDL-C levels. These findings might indicate that shift work is associated with increased insulin resistance and consequently higher risk of metabolic syndrome and cardiovascular diseases.

Increasing levels of rapeseed expeller meal in diets for pigs: effects on protein and energy metabolism.

PubMed

Pérez de Nanclares, M; Marcussen, C; Tauson, A-H; Hansen, J Ø; Kjos, N P; Mydland, L T; Bach Knudsen, K E; Øverland, M

2018-05-28

The heavy reliance on imported soybean meal (SBM) as a protein source makes it necessary for the European pig industry to search for alternatives and to develop pigs that perform efficiently when fed such ingredients. Digestion and metabolism are major physiological processes contributing to variation in feed efficiency. Therefore, an experiment was conducted to assess the effects of replacing SBM with increasing levels of rapeseed meal (RSM) in diets for young pigs on apparent total tract digestibility (ATTD) of energy and nutrients, nitrogen (N) balance, energy metabolism and carbohydrate, protein and fat oxidation. Four diets were fed to 32 pigs (22.7±4.1 kg initial BW) for three weeks. The diets consisted of a control cereal grain-SBM basal diet and three test diets where SBM and wheat were partially replaced with 10%, 20%, and 30% of expeller RSM. Increasing level of RSM in the diets linearly reduced ATTD of organic matter, CP, total carbohydrates, dietary fiber and energy. Utilization of digested nitrogen (DN) for N retention and total N excretion were not affected by RSM inclusion, however, RSM inclusion induced a shift in N excretion from urine to feces. Despite a linear increase in liver to metabolic BW ratio, heat production and utilization of metabolizable energy (ME) for retention were not affected by increasing RSM inclusion. In conclusion, replacing SBM with up to 30% of expeller RSM in nutritionally balanced diets for young pigs reduced the ATTD of most nutrients and energy, but did not affect N and energy retention in the body or efficiency of utilization of DN or ME for retention.

Ocean warming and acidification modulate energy budget and gill ion regulatory mechanisms in Atlantic cod (Gadus morhua).

PubMed

Kreiss, C M; Michael, K; Lucassen, M; Jutfelt, F; Motyka, R; Dupont, S; Pörtner, H-O

2015-10-01

Ocean warming and acidification are threatening marine ecosystems. In marine animals, acidification is thought to enhance ion regulatory costs and thereby baseline energy demand, while elevated temperature also increases baseline metabolic rate. Here we investigated standard metabolic rates (SMR) and plasma parameters of Atlantic cod (Gadus morhua) after 3-4 weeks of exposure to ambient and future PCO2 levels (550, 1200 and 2200 µatm) and at two temperatures (10, 18 °C). In vivo branchial ion regulatory costs were studied in isolated, perfused gill preparations. Animals reared at 18 °C responded to increasing CO2 by elevating SMR, in contrast to specimens at 10 °C. Isolated gills at 10 °C and elevated PCO2 (≥1200 µatm) displayed increased soft tissue mass, in parallel to increased gill oxygen demand, indicating an increased fraction of gill in whole animal energy budget. Altered gill size was not found at 18 °C, where a shift in the use of ion regulation mechanisms occurred towards enhanced Na(+)/H(+)-exchange and HCO3 (-) transport at high PCO2 (2200 µatm), paralleled by higher Na(+)/K(+)-ATPase activities. This shift did not affect total gill energy consumption leaving whole animal energy budget unaffected. Higher Na(+)/K(+)-ATPase activities in the warmth might have compensated for enhanced branchial permeability and led to reduced plasma Na(+) and/or Cl(-) concentrations and slightly lowered osmolalities seen at 18 °C and 550 or 2200 µatm PCO2 in vivo. Overall, the gill as a key ion regulation organ seems to be highly effective in supporting the resilience of cod to effects of ocean warming and acidification.

Strong Helioseismic Constraints on Weakly-Coupled Plasmas

NASA Astrophysics Data System (ADS)

Nayfonov, Alan

The extraordinary accuracy of helioseismic data allows detailed theoretical studies of solar plasmas. The necessity to produce solar models matching the experimental results in accuracy imposes strong constrains on the equations of state of solar plasmas. Several discrepancies between the experimental data and models have been successfully identified as the signatures of various non-ideal phenomena. Of a particular interest are questions of the position of the energy levels and the continuum edge and of the effect of the excited states in the solar plasma. Calculations of energy level and continuum shifts, based on the Green function formalism, appeared recently in the literature. These results have been used to examine effects of the shifts on the thermodynamic quantities. A comparison with helioseismic data has shown that the calculations based on lower-level approximations, such as the static screening in the effective two-particle wave equation, agree very well with the experimental data. However, the case of full dynamic screening produces thermodynamic quantities inconsistent with observations. The study of the effect of different internal partition functions on a complete set of thermodynamic quantities has revealed the signature of the excited states in the MHD (Mihalas, Hummer, Dappen) equation of state. The presence of exited states causes a characteristic 'wiggle' in the thermodynamic quantities due to the density-dependent occupation probabilities. This effect is absent if the ACTEX (ACTivity EXpansion) equation of state is used. The wiggle has been found to be most prominent in the quantities sensitive to density. The size of this excited states effect is well within the observational power of helioseismology, and very recent inversion analyses of helioseismic data seem to indicate the presence of the wiggle in the sun. This has a potential importance for the helioseismic determination of the helium abundance of the sun.

Energy Slaves and Environmental Pollution

ERIC Educational Resources Information Center

Blanc, Sam S.

1974-01-01

Modern man pays a price, pollution, with the dependency shift from humans as converters of energy for work to machines as converters of energy. Emphasis is placed on electromechanical appliances and their respective power ratings. (EB)

The HSP90 binding mode of a radicicol-like E-oxime from docking, binding free energy estimations, and NMR 15N chemical shifts

PubMed Central

Spichty, Martin; Taly, Antoine; Hagn, Franz; Kessler, Horst; Barluenga, Sofia; Winssinger, Nicolas; Karplus, Martin

2009-01-01

We determine the binding mode of a macrocyclic radicicol-like oxime to yeast HSP90 by combining computer simulations and experimental measurements. We sample the macrocyclic scaffold of the unbound ligand by parallel tempering simulations and dock the most populated conformations to yeast HSP90. Docking poses are then evaluated by the use of binding free energy estimations with the linear interaction energy method. Comparison of QM/MM-calculated NMR chemical shifts with experimental shift data for a selective subset of back-bone 15N provides an additional evaluation criteria. As a last test we check the binding modes against available structure-activity-relationships. We find that the most likely binding mode of the oxime to yeast HSP90 is very similar to the known structure of the radicicol-HSP90 complex. PMID:19482409

Born in weak fields: below-threshold photoelectron dynamics

NASA Astrophysics Data System (ADS)

Williams, J. B.; Saalmann, U.; Trinter, F.; Schöffler, M. S.; Weller, M.; Burzynski, P.; Goihl, C.; Henrichs, K.; Janke, C.; Griffin, B.; Kastirke, G.; Neff, J.; Pitzer, M.; Waitz, M.; Yang, Y.; Schiwietz, G.; Zeller, S.; Jahnke, T.; Dörner, R.

2017-02-01

We investigate the dynamics of ultra-low kinetic energy photoelectrons. Many experimental techniques employed for the detection of photoelectrons require the presence of (more or less) weak electric extraction fields in order to perform the measurement. Our studies show that ultra-low energy photoelectrons exhibit a characteristic shift in their apparent measured momentum when the target system is exposed to such static electric fields. Already fields as weak as 1 V cm-1 have an observable influence on the detected electron momentum. This apparent shift is demonstrated by an experiment on zero energy photoelectrons emitted from He and explained through theoretical model calculations.

Stimulated emission in quantum well laser diodes

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

Blood, P.

1989-07-03

We observe that stimulated emission from inhomogeneously pumped quantum well laser diodes is shifted down in energy compared with the subband transition energy. Measured spontaneous emission spectra show that this stimulated emission is due to band-to-band transitions shifted by renormalization at high injected carrier densities, and we suggest that this same mechanism explains reported observations of stimulated emission from inhomogeneously photopumped structures which previously have been interpreted as evidence for longitudinal optic (LO) phonon participation. We show that LO phonon participation cannot account for the photon energy of stimulated emission from conventional homogeneously pumped quantum well laser diodes.

Shift in Food Intake and Changes in Metabolic Regulation and Gene Expression during Simulated Night-Shift Work: A Rat Model.

PubMed

Marti, Andrea Rørvik; Meerlo, Peter; Grønli, Janne; van Hasselt, Sjoerd Johan; Mrdalj, Jelena; Pallesen, Ståle; Pedersen, Torhild Thue; Henriksen, Tone Elise Gjøtterud; Skrede, Silje

2016-11-08

Night-shift work is linked to a shift in food intake toward the normal sleeping period, and to metabolic disturbance. We applied a rat model of night-shift work to assess the immediate effects of such a shift in food intake on metabolism. Male Wistar rats were subjected to 8 h of forced activity during their rest (ZT2-10) or active (ZT14-22) phase. Food intake, body weight, and body temperature were monitored across four work days and eight recovery days. Food intake gradually shifted toward rest-work hours, stabilizing on work day three. A subgroup of animals was euthanized after the third work session for analysis of metabolic gene expression in the liver by real-time polymerase chain reaction (PCR). Results show that work in the rest phase shifted food intake to rest-work hours. Moreover, liver genes related to energy storage and insulin metabolism were upregulated, and genes related to energy breakdown were downregulated compared to non-working time-matched controls. Both working groups lost weight during the protocol and regained weight during recovery, but animals that worked in the rest phase did not fully recover, even after eight days of recovery. In conclusion, three to four days of work in the rest phase is sufficient to induce disruption of several metabolic parameters, which requires more than eight days for full recovery.

Toward High-Level Theoretical Studies of Large Biodiesel Molecules: An ONIOM [QCISD(T)/CBS:DFT] Study of the Reactions between Unsaturated Methyl Esters (C nH2 n-1COOCH3) and Hydrogen Radical.

PubMed

Zhang, Lidong; Meng, Qinghui; Chi, Yicheng; Zhang, Peng

2018-05-31

A two-layer ONIOM[QCISD(T)/CBS:DFT] method was proposed for the high-level single-point energy calculations of large biodiesel molecules and was validated for the hydrogen abstraction reactions of unsaturated methyl esters that are important components of real biodiesel. The reactions under investigation include all the reactions on the potential energy surface of C n H 2 n-1 COOCH 3 ( n = 2-5, 17) + H, including the hydrogen abstraction, the hydrogen addition, the isomerization (intramolecular hydrogen shift), and the β-scission reactions. By virtue of the introduced concept of chemically active center, a unified specification of chemically active portion for the ONIOM (ONIOM = our own n-layered integrated molecular orbital and molecular mechanics) method was proposed to account for the additional influence of C═C double bond. The predicted energy barriers and heats of reaction by using the ONIOM method are in very good agreement with those obtained by using the widely accepted high-level QCISD(T)/CBS theory, as verified by the computational deviations being less than 0.15 kcal/mol, for almost all the reaction pathways under investigation. The method provides a computationally accurate and affordable approach to combustion chemists for high-level theoretical chemical kinetics of large biodiesel molecules.

Revised and extended analysis of the eighth spectrum of platinum (Pt VIII)

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

Azarov, Vladimir I., E-mail: vlad_azarov@yahoo.com; Gayasov, Robert R.

2017-05-15

The spectrum of platinum was observed in the 300–2100 Å wavelength region. Grazing and normal incidence VUV spectrographs have been used to record the spectrum. The (5d{sup 3}+5d{sup 2}6s)−5d{sup 2}6p transition array of seven times ionized platinum, Pt VIII, has been investigated. The configurations 5d{sup 3} and 5d{sup 2}6p had been previously studied, and all levels of these configurations (19 and 45 levels, respectively) had been established. The previous analysis was based on 178 classified spectral lines. In the current analysis we have confirmed identification of all previously found levels and all but 10 previously assigned spectral lines, although we havemore » detected a large (up to 35 mÅ) systematic shift in wavelength measurements used in the previous analysis. Based on new wavelength measurements, we have corrected the 5d{sup 3} and 5d{sup 2}6p energy level values (by up to 55 cm{sup −1}) and established for the first time 14 out of 16 theoretically possible 5d{sup 2}6s levels in Pt VIII. The total list of identified lines (including 180 new lines) contains 349 entries. The orthogonal operators technique was used to calculate the level structure and transition probabilities. The energy parameters have been determined by the least squares fit to the observed levels. Calculated transition probability and energy values, as well as LS-compositions obtained from the fitted parameters are presented.« less

Energy profiles for ketene cyclizations. Interconversion of 1,3-oxazin-6-ones, mesoionic 1,3-oxazinium olates and acylketenes, imidoylketenes, oxoketenimines, and cyclization products.

PubMed

Bornemann, Holger; Wentrup, Curt

2005-07-22

The energy surface connecting oxazinium olates 9, several possible conformers of ketenes 10 and 11, and the final cyclization products 12, 13 and 14, as well as the isomeric 1,3-oxazine-6-ones 15, ring opening of the latter to N-acylimidoylketenes 16, and subsequent rearrangement of 16 to oxoketenimines 17, azetinones 18, and the cyclization products 19 and 20 are evaluated computationally at the B3LYP/6-31G and B3LYP/6-311+G//B3LYP/6-31G levels. The cyclizations of ketenes to oxazinium olates 9 and oxazines 15 have the characteristics of pseudopericyclic reactions. Plots of the energy vs internal reaction coordinate for the cyclization of transoid acylketenes such as 10 to 9 (via TS1) and 16 to 15 (via TS7) feature two inflection points and indicate that the part of the energy surface above the lower inflection points describe internal rotation of the acyl function in the ketene moiety, and the part below this point describes the cyclization of the cisoid ketene to the planar mesoionic oxazinium olate 9 or oxazinone 15. The 1,3-shifts of the OR group that interconvert ketenes 16 and ketenimines 17 via four-membered cyclic transition states TS8 behave similarly, the first portion (from the ketenimine side) of the activation barrier being due largely to internal rotation of substituents, and the top part being due to the 1,3-shift proper.

Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2

NASA Astrophysics Data System (ADS)

Liu, Jing-Min; Zhai, Yu; Li, Hui

2017-07-01

An effective six-dimensional ab initio potential energy surface (PES) for H2-OCS which explicitly includes the intramolecular stretch normal modes of carbonyl sulfide (OCS) is presented. The electronic structure computations are carried out using the explicitly correlated coupled cluster [CCSD(T)-F12] method with the augmented correlation-consistent aug-cc-pVTZ basis set, and the accuracy is critically tested by performing a series of benchmark calculations. Analytic four-dimensional PESs are obtained by least-squares fitting vibrationally averaged interaction energies to the Morse/long-range potential model. These fits to 13 485 points have a root-mean-square deviation (RMSD) of 0.16 cm-1. The combined radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm were employed to evaluate the rovibrational energy levels for five isotopic species of the OCS-hydrogen complexes. The predicted transition frequencies and intensities based on the resulting vibrationally averaged PESs are in good agreement with the available experimental values, whose RMSDs are smaller than 0.004 cm-1 for five different species of OCS-hydrogen complexes. The calculated infrared band origin shifts for all five species of OCS-hydrogen complexes are only 0.03 cm-1 smaller than the corresponding experimental values. These validate the high quality of our PESs which can be used for modeling OCS doped in hydrogen clusters to further study quantum solution and microscopic superfluidity. In addition, the analytic coordinate transformation functions between isotopologues are also derived due to the center of mass shifting of different isotope substitutes.

Dynamic Jahn-Teller effect: Calculation of fine structure spectrum, isotope shift and Zeeman behavior at deep center Ni2+ in CdS

NASA Astrophysics Data System (ADS)

Schoepp, Juergen

The internal transition of the deep center Ni2+ in II to IV semiconductor cadmium sulfide is examined with reference to crystal field theory. An algorithm was developed for calculation, in a basis fitted to trigonal symmetry, of fine structure operator matrix which is made of the sum of operators from spin trajectory coupling, trigonal field and electron phonon coupling. The dependence of energy level on the mass was calculated in order to examine the isotropy effect at Ni2+ transition. The mass dependence of phonon energy was estimated in an atomic cluster by using a valence force model from Keating for elastic energy. The Zeeman behavior of Ni2+ transition was examined for magnetic fields; the Zeeman operator was added to the fine structure operator and the resulting matrix was diagonalized. It is noticed that calculations are quantitatively and qualitatively in agreement with experiments.

Faddeev-chiral unitary approach to the K-d scattering length

NASA Astrophysics Data System (ADS)

Mizutani, T.; Fayard, C.; Saghai, B.; Tsushima, K.

2013-03-01

Our earlier Faddeev three-body study in the K--deuteron scattering length, AK-d, is revisited here in light of the recent developments on two fronts: (i) the improved chiral unitary approach to the theoretical description of the coupled K¯N related channels at low energies, and (ii) the new and improved measurement from SIDDHARTA Collaboration of the strong interaction energy shift and width in the lowest K--hydrogen atomic level. Those two, in combination, have allowed us to produce a reliable two-body input to the three-body calculation. All available low-energy K-p observables are well reproduced and predictions for the K¯N scattering lengths and amplitudes, (πΣ)∘ invariant-mass spectra, as well as for AK-d are put forward and compared with results from other sources. The findings of the present work are expected to be useful in interpreting the forthcoming data from CLAS, HADES, LEPS, and SIDDHARTA Collaborations.

Point Defects and p -Type Doping in ScN from First Principles

NASA Astrophysics Data System (ADS)

Kumagai, Yu; Tsunoda, Naoki; Oba, Fumiyasu

2018-03-01

Scandium nitride (ScN) has been intensively researched as a prototype of rocksalt nitrides and a potential counterpart of the wurtzite group IIIa nitrides. It also holds great promise for applications in various fields, including optoelectronics, thermoelectrics, spintronics, and piezoelectrics. We theoretically investigate the bulk properties, band-edge positions, chemical stability, and point defects, i.e., native defects, unintentionally doped impurities, and p -type dopants of ScN using the Heyd-Scuseria-Ernzerhof hybrid functional. We find several fascinating behaviors: (i) a high level for the valence-band maximum, (ii) the lowest formation energy among binary nitrides, (iii) high formation energies of native point defects, (iv) low formation energies of donor-type impurities, and (v) a p -type conversion by Mg doping. Furthermore, we uncover the origins of the Burstein-Moss shift commonly observed in ScN. Our work sheds light on a fundamental understanding of ScN in regard to its technological applications.

The molecular structures and conformation of o-selenobenzyl fluoride derivatives, ArSeX (Ar=C 6H 4CH 2F; X=CN, Cl, Me): ab initio and DFT calculations

NASA Astrophysics Data System (ADS)

Jeong, Myongho; Kwon, Younghi

2000-10-01

Ab initio and density functional theory methods are applied to investigate the molecular structures, intramolecular orbital interactions, and 19F and 77Se NMR chemical shifts of o-selenobenzyl fluoride derivatives, ArSeX ( Ar= C6H4CH2F; X= CN, Cl, Me) , at both RHF and B3LYP levels with the basis sets 6-311G ∗∗ and 6-311+G ∗∗. There are two stable rotational conformers for ArSeX. The energy differences between both conformers for each compound are small (within 2 kcal/mol) at various levels.