Proceedings of RIKEN BNL Resarch Center Workshop: Fluctuations, Correlations and RHIC Low Energy Runs

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

Karsch, F.; Kojo, T.; Mukherjee, S.

Most of our visible universe is made up of hadronic matter. Quantum Chromodynamics (QCD) is the theory of strong interaction that describes the hadronic matter. However, QCD predicts that at high enough temperatures and/or densities ordinary hadronic matter ceases to exist and a new form of matter is created, the so-called Quark Gluon Plasma (QGP). Non-perturbative lattice QCD simulations shows that for high temperature and small densities the transition from the hadronic to the QCD matter is not an actual phase transition, rather it takes place via a rapid crossover. On the other hand, it is generally believed that atmore » zero temperature and high densities such a transition is an actual first order phase transition. Thus, in the temperature-density phase diagram of QCD, the first order phase transition line emanating from the zero temperature high density region ends at some higher temperature where the transition becomes a crossover. The point at which the first order transition line turns into a crossover is a second order phase transition point belonging to three dimensional Ising universality class. This point is known as the QCD Critical End Point (CEP). For the last couple of years the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory has been performing experiments at lower energies in search of the elusive QCD CEP. In general critical behaviors are manifested through appearance of long range correlations and increasing fluctuations associated with the presence of mass-less modes in the vicinity of a second order phase transition. Experimental signatures of the CEP are likely to be found in observables related to fluctuations and correlations. Thus, one of the major focuses of the RHIC low energy scan program is to measure various experimental observables connected to fluctuations and correlations. On the other hand, with the start of the RHIC low energy scan program, a flurry of activities are taking place to provide solid theoretical background for the search of the CEP using observables related to fluctuations and correlations. While new data are pouring in from the RHIC low energy scan program, many recent advances have also been made in the phenomenological and lattice gauge theory sides in order to have a better theoretical understanding of the wealth of new data. This workshop tried to create a synergy between the experimental, phenomenological and lattice QCD aspects of the fluctuation and correlation related studies of the RHIC low energy scan program. The workshop brought together all the leading experts from related fields under the same forum to share new ideas among themselves in order to streamline the continuing search of CEP in the RHIC low energy scan program.« less

Creating energy citizenship through material participation

PubMed Central

Ryghaug, Marianne; Skjølsvold, Tomas Moe

2018-01-01

Transitions towards low-carbon energy systems will be comprehensive and demanding, requiring substantial public support. One important contribution from STS is to highlight the roles of citizens and public engagement. Until recently, energy users have often been treated as customers and passive market actors, or as recipients of technology at the margins of centralized systems. With respect to the latter role, critical or hesitant public action has been explained in terms of NIMBYism and knowledge deficits. This article focuses on the production of energy citizenship when considering public participation in low-carbon energy transitions. We draw upon the theory of ‘material participation’ to highlight how introducing and using emergent energy technologies may create new energy practices. We analyze an ongoing introduction of new material objects, highlighting the way these technologies can be seen as material interventions co-constructing temporalities of new and sustainable practices. We argue that artefacts such as the electric car, the smart meter and photovoltaic panels may become objects of participation and engagement, and that the introduction of such technologies may foster material participation and energy citizenship. The paper concludes with a discussion about the role of policies for low-carbon energy transitions on the making of energy citizenship, as well as limits of introducing a materially based energy citizenship. PMID:29648504

Creating energy citizenship through material participation.

PubMed

Ryghaug, Marianne; Skjølsvold, Tomas Moe; Heidenreich, Sara

2018-04-01

Transitions towards low-carbon energy systems will be comprehensive and demanding, requiring substantial public support. One important contribution from STS is to highlight the roles of citizens and public engagement. Until recently, energy users have often been treated as customers and passive market actors, or as recipients of technology at the margins of centralized systems. With respect to the latter role, critical or hesitant public action has been explained in terms of NIMBYism and knowledge deficits. This article focuses on the production of energy citizenship when considering public participation in low-carbon energy transitions. We draw upon the theory of 'material participation' to highlight how introducing and using emergent energy technologies may create new energy practices. We analyze an ongoing introduction of new material objects, highlighting the way these technologies can be seen as material interventions co-constructing temporalities of new and sustainable practices. We argue that artefacts such as the electric car, the smart meter and photovoltaic panels may become objects of participation and engagement, and that the introduction of such technologies may foster material participation and energy citizenship. The paper concludes with a discussion about the role of policies for low-carbon energy transitions on the making of energy citizenship, as well as limits of introducing a materially based energy citizenship.

Origins of the structural phase transitions in MoTe2 and WTe2

NASA Astrophysics Data System (ADS)

Kim, Hyun-Jung; Kang, Seoung-Hun; Hamada, Ikutaro; Son, Young-Woo

2017-05-01

Layered transition metal dichalcogenides MoTe2 and WTe2 share almost similar lattice constants as well as topological electronic properties except their structural phase transitions. While the former shows a first-order phase transition between monoclinic and orthorhombic structures, the latter does not. Using a recently proposed van der Waals density functional method, we investigate structural stability of the two materials and uncover that the disparate phase transitions originate from delicate differences between their interlayer bonding states near the Fermi energy. By exploiting the relation between the structural phase transitions and the low energy electronic properties, we show that a charge doping can control the transition substantially, thereby suggesting a way to stabilize or to eliminate their topological electronic energy bands.

High current density ion beam obtained by a transition to a highly focused state in extremely low-energy region

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

Hirano, Y., E-mail: y.hirano@aist.go.jp, E-mail: hirano.yoichi@phys.cst.nihon-u.ac.jp; College of Science and Technologies, Nihon University, Chiyodaku, Tokyo 101-0897; Kiyama, S.

2015-11-15

A high current density (≈3 mA/cm{sup 2}) hydrogen ion beam source operating in an extremely low-energy region (E{sub ib} ≈ 150–200 eV) has been realized by using a transition to a highly focused state, where the beam is extracted from the ion source chamber through three concave electrodes with nominal focal lengths of ≈350 mm. The transition occurs when the beam energy exceeds a threshold value between 145 and 170 eV. Low-level hysteresis is observed in the transition when E{sub ib} is being reduced. The radial profiles of the ion beam current density and the low temperature ion current densitymore » can be obtained separately using a Faraday cup with a grid in front. The measured profiles confirm that more than a half of the extracted beam ions reaches the target plate with a good focusing profile with a full width at half maximum of ≈3 cm. Estimation of the particle balances in beam ions, the slow ions, and the electrons indicates the possibility that the secondary electron emission from the target plate and electron impact ionization of hydrogen may play roles as particle sources in this extremely low-energy beam after the compensation of beam ion space charge.« less

Radiative lifetime and energy of the low-energy isomeric level in 229Th

NASA Astrophysics Data System (ADS)

Tkalya, E. V.; Schneider, Christian; Jeet, Justin; Hudson, Eric R.

2015-11-01

We estimate the range of the radiative lifetime and energy of the anomalous, low-energy 3 /2+(7.8 ±0.5 eV) state in the 229Th nucleus. Our phenomenological calculations are based on the available experimental data for the intensities of M 1 and E 2 transitions between excited levels of the 229Th nucleus in the Kπ[N nZΛ ] =5 /2+[633 ] and 3 /2+[631 ] rotational bands. We also discuss the influence of certain branching coefficients, which affect the currently accepted measured energy of the isomeric state. From this work, we establish a favored region, 0.66 ×106seV3/ω3≤τ ≤2.2 ×106seV3/ω3 , where the transition lifetime τ as a function of transition energy ω should lie at roughly the 95% confidence level. Together with the result of Beck et al. [LLNL-PROC-415170 (2009)], we establish a favored area where transition lifetime and energy should lie at roughly the 90% confidence level. We also suggest new nuclear physics measurements, which would significantly reduce the ambiguity in the present data.

Microscopic description of triaxiality in Ru isotopes with covariant energy density functional theory

NASA Astrophysics Data System (ADS)

Shi, Z.; Li, Z. P.

2018-03-01

Background: Triaxiality in nuclear low-lying states has attracted great interest for many years. Recently, reduced transition probabilities for levels near the ground state in 110Ru have been measured and provided strong evidence of a triaxial shape of this nucleus. Purpose: The aim of this work is to provide a microscopic study of low-lying states for Ru isotopes with A ≈100 and to examine in detail the role of triaxiality and the evolution of quadrupole shapes with the isospin and spin degrees of freedom. Method: Low-lying excitation spectra and transition probabilities of even-even Ru isotopes are described at the beyond-mean-field level by solving a five-dimensional collective Hamiltonian with parameters determined by constrained self-consistent mean-field calculations based on the relativistic energy density functional PC-PK1. Results: The calculated energy surfaces, low-energy spectra, and intraband and interband transition rates, as well as some characteristic collective observables, such as E (4g.s . +) /E (2g.s . +) ,E (2γ+) /E (4g.s . +) , and B (E 2 ;2g.s . +→0g.s . +) and γ -band staggerings, are in good agreement with the available experimental data. Conclusions: The main features of the experimental low-lying excitation spectra and electric transition rates are well reproduced and, thus, strongly support the onset of triaxiality in the low-lying excited states of Ru isotopes around 110Ru.

Spectroscopy of reflection-asymmetric nuclei with relativistic energy density functionals

NASA Astrophysics Data System (ADS)

Xia, S. Y.; Tao, H.; Lu, Y.; Li, Z. P.; Nikšić, T.; Vretenar, D.

2017-11-01

Quadrupole and octupole deformation energy surfaces, low-energy excitation spectra, and transition rates in 14 isotopic chains: Xe, Ba, Ce, Nd, Sm, Gd, Rn, Ra, Th, U, Pu, Cm, Cf, and Fm, are systematically analyzed using a theoretical framework based on a quadrupole-octupole collective Hamiltonian (QOCH), with parameters determined by constrained reflection-asymmetric and axially symmetric relativistic mean-field calculations. The microscopic QOCH model based on the PC-PK1 energy density functional and δ -interaction pairing is shown to accurately describe the empirical trend of low-energy quadrupole and octupole collective states, and predicted spectroscopic properties are consistent with recent microscopic calculations based on both relativistic and nonrelativistic energy density functionals. Low-energy negative-parity bands, average octupole deformations, and transition rates show evidence for octupole collectivity in both mass regions, for which a microscopic mechanism is discussed in terms of evolution of single-nucleon orbitals with deformation.

Trion formation dynamics in monolayer transition metal dichalcogenides

DOE PAGES

Singh, Akashay; Moody, Galan; Schaibley, John R.; ...

2016-01-05

Here, we report charged exciton (trion) formation dynamics in doped monolayer transition metal dichalcogenides, specifically molybdenum diselenide (MoSe 2), using resonant two-color pump-probe spectroscopy. When resonantly pumping the exciton transition, trions are generated on a picosecond time scale through exciton-electron interaction. As the pump energy is tuned from the high energy to low energy side of the inhomogeneously broadened exciton resonance, the trion formation time increases by ~50%. This feature can be explained by the existence of both localized and delocalized excitons in a disordered potential and suggests the existence of an exciton mobility edge in transition metal dichalcogenides.

Non-resonant electromechanical energy harvesting using inter-ferroelectric phase transitions

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

Pérez Moyet, Richard; Rossetti, George A., E-mail: george.rossetti-jr@uconn.edu; Stace, Joseph

Non-resonant electromechanical energy harvesting is demonstrated under low frequency excitation (<50 Hz) using [110]{sub C}-poled lead indium niobate-lead magnesium niobate-lead titanate relaxor ferroelectric single crystals with compositions near the morphotropic phase boundary. The efficiency of power generation at the stress-induced phase transition between domain-engineered rhombohedral and orthorhombic ferroelectric states is as much as four times greater than is obtained in the linear piezoelectric regime under identical measurement conditions but during loading below the coercive stress of the phase change. The phase transition mode of electromechanical transduction holds potential for non-resonant energy harvesting from low-frequency vibrations and does not require mechanical frequencymore » up-conversion.« less

The Flow of Energy

NASA Astrophysics Data System (ADS)

Znidarsic, F.; Robertson, G. A.

In this paper, the flow of energy in materials is presented as mechanical waves with a distinct velocity or speed of transition. This speed of transition came about through the observations of cold fusion experiments, i.e., Low Energy Nuclear Reactions (LENR) and superconductor gravity experiments, both assumed speculative by mainstream science. In consideration of superconductor junctions, the LENR experiments have a similar speed of transition, which seems to imply that the reactions in the LENR experiment are discrete quantized reactions (energy - burst vs. continuous). Here an attempt is made to quantify this new condition as it applies to electrons; toward the progression of quantized energy flows (discrete energy burst) as a new source of clean energy and force mechanisms (i.e, propulsion).

Electron emission from surfaces resulting from low energy positron bombardment

NASA Astrophysics Data System (ADS)

Mukherjee, Saurabh

Measurements of the secondary electron energy spectra resulting from very low energy positron bombardment of a polycrystalline Au and Cu (100) surfaces are presented that provide evidence for a single step transition from an unbound scattering state to an image potential bound state. The primary positron energy threshold for secondary electron emission and energy cutoff of the positron induced secondary electron energy peak are consistent with an Auger like process in which an incident positron make a transition from a scattering state to a surface-image potential bound while transferring all of the energy difference to an outgoing secondary electron. We term this process: the Auger mediated quantum sticking effect (AQSE). The intensities of the positron induced secondary electron peak are used to estimate the probability of this process as a function of incident positron energy. Positron annihilation induced Auger spectra (PAES) of Cu and Au are presented that are free of all primary beam induced secondary electron background. This background was eliminated by setting the positron beam energy below AQSE threshold. The background free PAES spectra obtained include the first measurements of the low energy tail of CVV Auger transitions all the way down to zero kinetic energy. The integrated intensity of this tail is several times larger than Auger peak itself which provides strong evidence for multi-electron Auger processes.

Cascade morphology transition in bcc metals

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

Setyawan, Wahyu; Selby, A.; Juslin, Niklas

2015-06-10

Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent,more » $b$, in the defect production curve as a function of cascade energy ($$N_F$$$ \\sim$$$E_{MD}^b$$). Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, $$\\mu$$, between the high- and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of $$\\mu$$ as a function of displacement threshold energy, $$E_d$$, is presented for bcc metals.« less

Cascade morphology transition in bcc metals

DOE PAGES

Setyawan, Wahyu; Selby, Aaron P.; Juslin, Niklas; ...

2015-05-18

Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent, b, in the defect production curve as a function of cascade energy (N-F similar to E-MD(b)). Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, mu, between the high-and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of mu as a function of displacement threshold energy, E-d,more » is presented for bcc metals.« less

NREL Evaluates Performance of Fast-Charge Electric Buses

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

2016-09-16

This real-world performance evaluation is designed to enhance understanding of the overall usage and effectiveness of electric buses in transit operation and to provide unbiased technical information to other agencies interested in adding such vehicles to their fleets. Initial results indicate that the electric buses under study offer significant fuel and emissions savings. The final results will help Foothill Transit optimize the energy-saving potential of its transit fleet. NREL's performance evaluations help vehicle manufacturers fine-tune their designs and help fleet managers select fuel-efficient, low-emission vehicles that meet their bottom line and operational goals. help Foothill Transit optimize the energy-saving potentialmore » of its transit fleet. NREL's performance evaluations help vehicle manufacturers fine-tune their designs and help fleet managers select fuel-efficient, low-emission vehicles that meet their bottom line and operational goals.« less

Marvel Analysis of the Measured High-resolution Rovibronic Spectra of TiO

NASA Astrophysics Data System (ADS)

McKemmish, Laura K.; Masseron, Thomas; Sheppard, Samuel; Sandeman, Elizabeth; Schofield, Zak; Furtenbacher, Tibor; Császár, Attila G.; Tennyson, Jonathan; Sousa-Silva, Clara

2017-02-01

Accurate, experimental rovibronic energy levels, with associated labels and uncertainties, are reported for 11 low-lying electronic states of the diatomic {}48{{Ti}}16{{O}} molecule, determined using the Marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm. All levels are based on lines corresponding to critically reviewed and validated high-resolution experimental spectra taken from 24 literature sources. The transition data are in the 2-22,160 cm-1 region. Out of the 49,679 measured transitions, 43,885 are triplet-triplet, 5710 are singlet-singlet, and 84 are triplet-singlet transitions. A careful analysis of the resulting experimental spectroscopic network (SN) allows 48,590 transitions to be validated. The transitions determine 93 vibrational band origins of {}48{{Ti}}16{{O}}, including 71 triplet and 22 singlet ones. There are 276 (73) triplet-triplet (singlet-singlet) band-heads derived from Marvel experimental energies, 123(38) of which have never been assigned in low- or high-resolution experiments. The highest J value, where J stands for the total angular momentum, for which an energy level is validated is 163. The number of experimentally derived triplet and singlet {}48{{Ti}}16{{O}} rovibrational energy levels is 8682 and 1882, respectively. The lists of validated lines and levels for {}48{{Ti}}16{{O}} are deposited in the supporting information to this paper.

Recalculation of the infrared continuum spectrum of the lowest energy triplet transitions in K2

NASA Astrophysics Data System (ADS)

Ligare, Martin; Edmonds, J. Brent

1991-09-01

The observation and identification of the spectra arising from transitions between the lowest energy triplet electronic states of diatomic potassium molecules were made by Huennekens et al. [J. Chem. Phys. 80, 4794 (1984)]. In this letter we recalculate theoretical spectra for these transitions using quasistatic line broadening theory and the recently published ab initio potential energy curves of Jeung and Ross [J. Phys. B 21, 1473 (1988)]. The calculated satellite of the 3Σ+g-3Σ+u transition occurs at 1.105 μm while the satellite is experimentally observed at 1.096 μm. This improved agreement both solidifies the original identification of Huennekens et al. and indicates the accuracy of the recent potential energy curves of Jeung and Ross for the low energy triplet states.

Microscopic analysis of octupole shape transitions in neutron-rich actinides with relativistic energy density functional

NASA Astrophysics Data System (ADS)

Xu, Zhong; Li, Zhi-Pan

2017-12-01

Quadrupole and octupole deformation energy surfaces, low-energy excitation spectra, and electric transition rates in eight neutron-rich isotopic chains - Ra, Th, U, Pu, Cm, Cf, Fm, and No - are systematically analyzed using a quadrupole-octupole collective Hamiltonian model, with parameters determined by constrained reflection-asymmetric and axially-symmetric relativistic mean-field calculations based on the PC-PK1 energy density functional. The theoretical results of low-lying negative-parity bands, odd-even staggering, average octupole deformations ⟨β 3⟩, and show evidence of a shape transition from nearly spherical to stable octupole-deformed, and finally octupole-soft equilibrium shapes in the neutron-rich actinides. A microscopic mechanism for the onset of stable octupole deformation is also discussed in terms of the evolution of single-nucleon orbitals with deformation. Supported by National Natural Science Foundation of China (11475140, 11575148)

Auger mediated positron sticking on graphene and highly oriented pyrolytic graphite

NASA Astrophysics Data System (ADS)

Chirayath, V. A.; Chrysler, M.; McDonald, A.; Lim, Z.; Shastry, K.; Gladen, R.; Fairchild, A.; Koymen, A.; Weiss, A.

Positron annihilation induced Auger electron spectroscopy (PAES) measurements on 6-8 layers graphene grown on polycrystalline copper and the measurements on a highly oriented pyrolytic graphite (HOPG) sample have indicated the presence of a bound surface state for positrons. Measurements carried out with positrons of kinetic energies lower than the electron work function for graphene or HOPG have shown emission of low energy electrons possible only through the Auger mediated positron sticking (AMPS) process. In this process the positron makes a transition from a positive energy scattering state to a bound surface state. The transition energy is coupled to a valence electron which may then have enough energy to get ejected from the sample surface. The positrons which are bound to surface state are highly localized in a direction perpendicular to surface and delocalized parallel to it which makes this process highly surface sensitive and can thus be used for characterizing graphene or graphite surfaces for open volume defects and surface impurities. The measurements have also shown an extremely large low energy tail for the C KVV Auger transition at 263eV indicative of another physical process for low energy emission. This work was supported by NSF Grant No. DMR 1508719 and DMR 1338130.

Superconducting transition detectors for low-energy gamma-ray astrophysics

NASA Astrophysics Data System (ADS)

Kurfess, J. D.; Johnson, W. N.; Fritz, G. G.; Strickman, M. S.; Kinzer, R. L.; Jung, G.; Drukier, A. K.; Chmielowski, M.

1990-08-01

A program to investigate superconducting devices such as STDs for use in high-resolution Compton telescopes and coded-aperture detectors is presented. For higher energy applications, techniques are investigated with potential for scaling to large detectors, while also providing excellent energy and positional resolution. STDs are discussed, utilizing a uniform array of spherical granules tens of microns in diameter. The typical temperature-magnetic field phase for a low-temperature superconductor, the signal produced by the superconducting-normal transition in the 32-m diameter Sn granule, and the temperature history of an STD granule following heating by an ionizing particle are illustrated.

Digestive parameters and water turnover of the leopard tortoise.

PubMed

McMaster, Megan K; Downs, Colleen T

2008-09-01

Leopard tortoises (Stigmochelys pardalis) experience wide fluctuations in environmental conditions and unpredictable availability of food and water within the Nama-Karoo biome. It was hypothesised that tortoises fed two diets differing in preformed water and fibre content would have differing food intake, gut transit rate, assimilation efficiency, faecal and urinary water loss, and urine concentrations. It was predicted that tortoises fed these contrasting diets would attempt to maintain energy and water balance by altering their digestive parameters. Leopard tortoises fed lucerne (Medicago sativa) had a low food intake coupled with long gut transit times, which resulted in the lowest amount of faecal energy and faecal water lost. Tortoises fed tomatoes (Solanum lycopersicum) had higher food intake and faster gut transit times, but more energy and water was lost in the faeces. However, daily energy assimilated and assimilation efficiency were comparable between tortoises fed the two diets. Urine osmolality was significantly different between tortoises on the two diets. Results indicate that leopard tortoises can adjust parameters such as transit rate, food intake, water loss and urine osmolality to maintain body mass, water and energy balance in response to a high fibre, low water content and a low fibre, high water content diet. This study suggests that this digestive flexibility allows leopard tortoises in the wild to take advantage of unpredictable food and water resources.

Golf-course and funnel energy landscapes: Protein folding concepts in martensites

NASA Astrophysics Data System (ADS)

Shankaraiah, N.

2017-06-01

We use protein folding energy landscape concepts such as golf course and funnel to study re-equilibration in athermal martensites under systematic temperature quench Monte Carlo simulations. On quenching below a transition temperature, the seeded high-symmetry parent-phase austenite that converts to the low-symmetry product-phase martensite, through autocatalytic twinning or elastic photocopying, has both rapid conversions and incubation delays in the temperature-time-transformation phase diagram. We find the rapid (incubation delays) conversions at low (high) temperatures arises from the presence of large (small) size of golf-course edge that has the funnel inside for negative energy states. In the incubating state, the strain structure factor enters into the Brillouin-zone golf course through searches for finite transitional pathways which close off at the transition temperature with Vogel-Fulcher divergences that are insensitive to Hamiltonian energy scales and log-normal distributions, as signatures of dominant entropy barriers. The crossing of the entropy barrier is identified through energy occupancy distributions, Monte Carlo acceptance fractions, heat emission, and internal work.

Dipolon Theory of High Temperature Superconductors- Prediction of the Existence of New Very Low Energy Excitations to be Observed in Photoemission Experiments

NASA Astrophysics Data System (ADS)

Sharma, Ram R.

The dipolon theory first discovered two high energy kinks in electron energy. It [1-2] has also predicted two superconducting states, symmetric (''s'') and anti-symmetric (''as''). Here we report the prediction of very low energy excitations due to transition from ''as'' state to ''s'' state (''ass'') (or vice versa) which creates (annihilates) the quantum (''asson'') of energy ℏωa (q-->a) =Es (k' -->) -Eas (k'' -->) ; ''a'' is for ''asson'' and Es (k' -->) and Eas (k'' -->) are electron energies in ''s'' and ''as'' states, respectively (Ei (k -->) =Eri (k -->) [1-4]). Our theory [1-4] finds in BISCCO at M point on Fermi level at T=13 K asson energy about 14 +/- 8 meV . We predict that these assons create a new kink in electron energy at this energy. Also, a single pair transitions are possible which involve two assons.

Quantum criticality at the superconductor-insulator transition revealed by specific heat measurements

PubMed Central

Poran, S.; Nguyen-Duc, T.; Auerbach, A.; Dupuis, N.; Frydman, A.; Bourgeois, Olivier

2017-01-01

The superconductor–insulator transition (SIT) is considered an excellent example of a quantum phase transition that is driven by quantum fluctuations at zero temperature. The quantum critical point is characterized by a diverging correlation length and a vanishing energy scale. Low-energy fluctuations near quantum criticality may be experimentally detected by specific heat, cp, measurements. Here we use a unique highly sensitive experiment to measure cp of two-dimensional granular Pb films through the SIT. The specific heat shows the usual jump at the mean field superconducting transition temperature marking the onset of Cooper pairs formation. As the film thickness is tuned towards the SIT, is relatively unchanged, while the magnitude of the jump and low-temperature specific heat increase significantly. This behaviour is taken as the thermodynamic fingerprint of quantum criticality in the vicinity of a quantum phase transition. PMID:28224994

Quantum criticality at the superconductor-insulator transition revealed by specific heat measurements.

PubMed

Poran, S; Nguyen-Duc, T; Auerbach, A; Dupuis, N; Frydman, A; Bourgeois, Olivier

2017-02-22

The superconductor-insulator transition (SIT) is considered an excellent example of a quantum phase transition that is driven by quantum fluctuations at zero temperature. The quantum critical point is characterized by a diverging correlation length and a vanishing energy scale. Low-energy fluctuations near quantum criticality may be experimentally detected by specific heat, c p , measurements. Here we use a unique highly sensitive experiment to measure c p of two-dimensional granular Pb films through the SIT. The specific heat shows the usual jump at the mean field superconducting transition temperature marking the onset of Cooper pairs formation. As the film thickness is tuned towards the SIT, is relatively unchanged, while the magnitude of the jump and low-temperature specific heat increase significantly. This behaviour is taken as the thermodynamic fingerprint of quantum criticality in the vicinity of a quantum phase transition.

Empowering Energy Justice.

PubMed

Finley-Brook, Mary; Holloman, Erica L

2016-09-21

The U.S. is experiencing unprecedented movement away from coal and, to a lesser degree, oil. Burdened low-income communities and people of color could experience health benefits from reductions in air and water pollution, yet these same groups could suffer harm if transitions lack broad public input or if policies prioritize elite or corporate interests. This paper highlights how U.S. energy transitions build from, and contribute to, environmental injustices. Energy justice requires not only ending disproportionate harm, it also entails involvement in the design of solutions and fair distribution of benefits, such as green jobs and clean air. To what extent does the confluence of state, civic, and market processes assure "just" transitions to clean, low-carbon energy production involving equitable distribution of costs, benefits, and decision-making power? To explore this question we assess trends with (1) fossil fuel divestment; (2) carbon taxes and social cost of carbon measurements; (3) cap-and-trade; (4) renewable energy; and (5) energy efficiency. Current research demonstrates opportunities and pitfalls in each area with mixed or partial energy justice consequences, leading to our call for greater attention to the specifics of distributive justice , procedural justice , and recognition justice in research, policy, and action. Illustrative energy transition case studies suggest the feasibility and benefit of empowering approaches, but also indicate there can be conflict between "green" and "just", as evident though stark inequities in clean energy initiatives. To identify positive pathways forward, we compile priorities for an energy justice research agenda based on interactive and participatory practices aligning advocacy, activism, and academics.

Land use impacts of low-carbon energy system transition - the case of UK bioenergy deployment under the Carbon Plan

NASA Astrophysics Data System (ADS)

Konadu, D. D.; Sobral Mourao, Z.; Lupton, R.; Skelton, S.

2015-12-01

The UK Department of Energy and Climate Change has developed four low-carbon energy transition pathways - the Carbon Plan - towards achieving the legally binding 80% territorial greenhouse gas emissions reduction, stipulated in the 2008 Climate Change Act by 2050. All the pathways require increase in bioenergy deployment, of which a significant amount could be indigenously sourced from crops. But will increased domestic production of energy crops conflict with other land use and ecosystem priorities? To address this question, a coupled analysis of the four energy transition pathways and land use has been developed using an integrated resource accounting platform called ForeseerTM. The two systems are connected by the bioenergy component, and are projected forward in time to 2050, under different scenarios of energy crop composition and yield, and accounting for various constraints on land use for agriculture and ecosystem services. The results show between 7 and 61% of UK agricultural land could be required to meet bioenergy deployment projections under different combinations of crop yield and compositions for the transition pathways. This could result in competition for land for food production and other socio-economic and ecological land uses. Consequently, the potential role of bioenergy in achieving UK emissions reduction targets may face significant deployment challenges.

Topological transitions in unidirectional flow of nematic liquid crystal

NASA Astrophysics Data System (ADS)

Cummings, Linda; Anderson, Thomas; Mema, Ensela; Kondic, Lou

2015-11-01

Recent experiments by Sengupta et al. (Phys. Rev. Lett. 2013) revealed interesting transitions that can occur in flow of nematic liquid crystal under carefully controlled conditions within a long microfluidic channel of rectangular cross-section, with homeotropic anchoring at the walls. At low flow rates the director field of the nematic adopts a configuration that is dominated by the surface anchoring, being nearly parallel to the channel height direction over most of the cross-section; but at high flow rates there is a transition to a flow-dominated state, where the director configuration at the channel centerline is aligned with the flow (perpendicular to the channel height direction). We analyze simple channel-flow solutions to the Leslie-Ericksen model for nematics. We demonstrate that two solutions exist, at all flow rates, but that there is a transition between the elastic free energies of these solutions: the anchoring-dominated solution has the lowest energy at low flow rates, and the flow-dominated solution has lowest energy at high flow rates. NSF DMS 1211713.

New Transition in the Vortex Liquid State: intrinsic limit of the irreversibility line

NASA Astrophysics Data System (ADS)

Kwok, Wai-Kwong; Paulius, Lisa; Figueras, Jordi

2005-03-01

We have carried out angular dependent magneto-transport measurements on optimally doped, untwinned YBCO crystals irradiated with high energy heavy ions to determine the onset of vortex line tension in the vortex liquid state. The matching field was controlled and kept at a low level to partially preserve the first order vortex lattice melting transition. A Bose glass transition is observed below the lower critical point which then transforms into a first order phase transition near 5 Tesla. The locus of points which indicate the onset of vortex line tension overlaps with the Bose glass transition line at low fields and then deviates at higher fields, indicating a new transition line in the vortex liquid state. This new line in the vortex liquid phase extends beyond the upper critical point.This work was supported by the U.S. Department of Energy, BES, Materials Science under Contract No. W-31-109-ENG-38 at Argonne National Laboratory.

Evolution of two-dimensional plasma parameters in the plane of the wafer during the E- to H- and H- to E-mode transition in an inductively coupled plasma

NASA Astrophysics Data System (ADS)

Park, Il-Seo; Kim, Kyung-Hyun; Kim, Tae-Woo; Kim, Kwan-Youg; Moon, Ho-Jun; Chung, Chin-Wook

2018-05-01

The evolution of plasma parameters during the transition from E- to H- and from H- to E-mode is measured at the wafer level two-dimensionally at low and high pressures. The plasma parameters, such as electron density and electron temperature, are obtained through a floating harmonic sideband method. During the E- to H-mode transition, while the electron kinetics remains in the non-local regime at low pressure, the electron kinetics is changed from the non-local to the local regime at high pressure. The two-dimensional profiles of the electron density at two different pressures have similar convex shape despite different electron kinetics. However, in the case of the electron temperature, at high pressure, the profiles of the electron temperature are changed from flat to convex shape. These results can be understood by the diffusion of the plasma to the wafer-level probe. Moreover, between the transition of E to H and reverse H to E, hysteresis is observed even at the wafer level. The hysteresis is clearly shown at high pressure compared to low pressure. This can be explained by a variation of collisional energy loss including effects of electron energy distribution function (bi-Maxwellian, Maxwellian, Druyvesteyn distribution) on the rate constant and multistep ionization of excited state atoms. During the E- to H-mode transition, Maxwellization is caused by increased electron‑electron collisions, which reduces the collisional energy loss at high pressure (Druyvesteyn distribution) and increases it at low pressure (bi-Maxwellian distribution). Thus, the hysteresis is intensified at high pressure because the reduced collisional energy loss leads to higher ionization efficiency.

A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

NASA Astrophysics Data System (ADS)

Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

2018-05-01

The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

Signature of inverse Compton emission from blazars

NASA Astrophysics Data System (ADS)

Gaur, Haritma; Mohan, Prashanth; Wierzcholska, Alicja; Gu, Minfeng

2018-01-01

Blazars are classified into high-, intermediate- and low-energy-peaked sources based on the location of their synchrotron peak. This lies in infra-red/optical to ultra-violet bands for low- and intermediate-peaked blazars. The transition from synchrotron to inverse Compton emission falls in the X-ray bands for such sources. We present the spectral and timing analysis of 14 low- and intermediate-energy-peaked blazars observed with XMM-Newton spanning 31 epochs. Parametric fits to X-ray spectra help constrain the possible location of transition from the high-energy end of the synchrotron to the low-energy end of the inverse Compton emission. In seven sources in our sample, we infer such a transition and constrain the break energy in the range 0.6-10 keV. The Lomb-Scargle periodogram is used to estimate the power spectral density (PSD) shape. It is well described by a power law in a majority of light curves, the index being flatter compared to general expectation from active galactic nuclei, ranging here between 0.01 and 1.12, possibly due to short observation durations resulting in an absence of long-term trends. A toy model involving synchrotron self-Compton and external Compton (EC; disc, broad line region, torus) mechanisms are used to estimate magnetic field strength ≤0.03-0.88 G in sources displaying the energy break and infer a prominent EC contribution. The time-scale for variability being shorter than synchrotron cooling implies steeper PSD slopes which are inferred in these sources.

Xenon-plasma-light low-energy ultrahigh-resolution photoemission study of Co(S1-xSex)2 (x=0.075)

NASA Astrophysics Data System (ADS)

Sato, Takafumi; Souma, Seigo; Sugawara, Katsuaki; Nakayama, Kosuke; Raj, Satyabrata; Hiraka, Haruhiro; Takahashi, Takashi

2007-09-01

We have performed low-energy ultrahigh-resolution photoemission spectroscopy on Co(S1-xSex)2 (x=0.075) to elucidate the bulk electronic states responsible for the ferromagnetic transition. By using a newly developed plasma-driven low-energy xenon (Xe) discharge lamp (hν=8.436eV) , we clearly observed a sharp quasiparticle peak at the Fermi level together with the remarkable temperature dependence of the electron density of states across the transition temperature. Comparison with the experimental result by the HeIα resonance line (hν=21.218eV) indicates that the sharp quasiparticle is of bulk origin and is produced by the Fermi-level crossing of the Co 3d eg↓ subband.

Potential Energy Landscape of the Liquid-Liquid Phase Transition in Water and the transformation between Low-Density and High-Density Amorphous Ice

NASA Astrophysics Data System (ADS)

Giovambattista, N.; Sciortino, F.; Starr, F. W.; Poole, P. H.

The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics for describing supercooled liquids and glasses. We use the PEL formalism and computer simulations to study the transformation between low-density (LDL) and high-density liquid (HDL) water, and between low-density (LDA) and high-density amorphous ice (HDA). We employ the ST2 water model that exhibits a LDL-HDL first-order phase transition and a sharp LDA-HDA transformation, as observed in experiments. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that LDL configurations are located in the same megabasin as LDA, and that HDL configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid and the amorphous ice differ. We also study the liquid-to-ice-VII first-order phase transition. The PEL properties across this transition are qualitatively similar to the changes found during the LDA-HDA transformation, supporting the interpretation that the LDA-HDA transformation is a first-order-like phase transition between out-of-equilibrium states.

Elasticity and magnetocaloric effect in MnFe 4Si 3

DOE PAGES

Herlitschke, Marcus; Klobes, B.; Sergueev, I.; ...

2016-03-16

The room temperature magnetocaloric material MnFe 4Si 3 was investigated with nuclear inelastic scattering (NIS) and resonant ultrasound spectroscopy (RUS) at different temperatures and applied magnetic fields in order to assess the infuence of the magnetic transition and the magnetocaloric effect on the lattice dynamics. The NIS data give access to phonons with energies above 3 meV, whereas RUS probes the elasticity of the material in the MHz frequency range and thus low energy, ~5 neV, phonon modes. A significant infuence of the magnetic transition on the lattice dynamics is observed only in the low energy region. Here, MnFe 4Simore » 3 and other compounds in the Mn 5-xFe xSi 3 series were also investigated with vibrating sample magnetometry, resistivity measurements and Moessbauer spectroscopy in order to study the magnetic transitions and to complement the obtained results on the lattice dynamics.« less

Integrating Nuclear and Renewable Electricity in a Low-Carbon World: MIT-Japan Future of Nuclear Power Studies

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

Haratyk, Geoffrey; Komiyama, Ryoichi; Forsberg, Charles

Affordable reliable energy made possible a large middle class in the industrial world. Concerns about climate change require a transition to nuclear, wind, and solar—but these energy sources in current forms do not have the capability to meet the requirements for variable affordable energy. Researchers from the Massachusetts Institute of Technology, the University of Tokyo, the Tokyo Institute of Technology and the Institute for Energy Economics are undertaking a series of studies to address how to make this transition to a low carbon world. Three areas are being investigated. The first area is the development of electricity grid models tomore » understand the impacts of different choices of technologies and different limits on greenhouse gas emissions. The second area is the development of technologies to enable variable electricity to the grid while capital-intensive nuclear, wind and solar generating plants operate at full capacity to minimize costs. Technologies to enable meeting variable electricity demand while operating plants at high-capacity factors include use of heat and hydrogen storage. The third area is the development of electricity market rules to enable transition to a low-carbon grid.« less

Empowering Energy Justice

PubMed Central

Finley-Brook, Mary; Holloman, Erica L.

2016-01-01

The U.S. is experiencing unprecedented movement away from coal and, to a lesser degree, oil. Burdened low-income communities and people of color could experience health benefits from reductions in air and water pollution, yet these same groups could suffer harm if transitions lack broad public input or if policies prioritize elite or corporate interests. This paper highlights how U.S. energy transitions build from, and contribute to, environmental injustices. Energy justice requires not only ending disproportionate harm, it also entails involvement in the design of solutions and fair distribution of benefits, such as green jobs and clean air. To what extent does the confluence of state, civic, and market processes assure “just” transitions to clean, low-carbon energy production involving equitable distribution of costs, benefits, and decision-making power? To explore this question we assess trends with (1) fossil fuel divestment; (2) carbon taxes and social cost of carbon measurements; (3) cap-and-trade; (4) renewable energy; and (5) energy efficiency. Current research demonstrates opportunities and pitfalls in each area with mixed or partial energy justice consequences, leading to our call for greater attention to the specifics of distributive justice, procedural justice, and recognition justice in research, policy, and action. Illustrative energy transition case studies suggest the feasibility and benefit of empowering approaches, but also indicate there can be conflict between “green” and “just”, as evident though stark inequities in clean energy initiatives. To identify positive pathways forward, we compile priorities for an energy justice research agenda based on interactive and participatory practices aligning advocacy, activism, and academics. PMID:27657101

Monolayer phosphorene under time-dependent magnetic field

NASA Astrophysics Data System (ADS)

Nascimento, J. P. G.; Aguiar, V.; Guedes, I.

2018-02-01

We obtain the exact wave function of a monolayer phosphorene under a low-intensity time-dependent magnetic field using the dynamical invariant method. We calculate the quantum-mechanical energy expectation value and the transition probability for a constant and an oscillatory magnetic field. For the former we observe that the Landau level energy varies linearly with the quantum numbers n and m and the magnetic field intensity B0. No transition takes place. For the latter, we observe that the energy oscillates in time, increasing linearly with the Landau level n and m and nonlinearly with the magnetic field. The (k , l) →(n , m) transitions take place only for l = m. We investigate the (0,0) →(n , 0) and (1 , l) and (2 , l) probability transitions.

Kondo interactions from band reconstruction in YbInCu 4

DOE PAGES

Jarrige, I.; Kotani, A.; Yamaoka, H.; ...

2015-03-27

We combine resonant inelastic X-ray scattering (RIXS) and model calculations in the Kondo lattice compound YbInCu₄, a system characterized by a dramatic increase in Kondo temperature and associated valence fluctuations below a first-order valence transition at T≃42 K. In this study, the bulk-sensitive, element-specific, and valence-projected charge excitation spectra reveal an unusual quasi-gap in the Yb-derived state density which drives an instability of the electronic structure and renormalizes the low-energy effective Hamiltonian at the transition. Our results provide long-sought experimental evidence for a link between temperature-driven changes in the low-energy Kondo scale and the higher-energy electronic structure of this system.

Measurement of the spectra of low energy electrons resulting from Auger transitions induced by the annihilation of low energy positrons implanted at The Ag (100) surface

NASA Astrophysics Data System (ADS)

Shastry, Karthik; Joglekar, Prasad; Weiss, A. H.; Fazleev, N. G.

2013-04-01

A few percent of positrons bound to a solid surface annihilate with core electrons resulting in highly excited atoms containing core holes. These core holes may be filled in an auto-ionizing process in which a less tightly bound electron drops into the hole and the energy difference transferred to an outgoing "Auger electron." Because the core holes are created by annihilation and not impact it is possible to use very low energy positron beams to obtain annihilation induced Auger signals. The Auger signals so obtained have little or none of the large impact induced secondary electron background that interferes with measurements of the low energy Auger spectra obtained using the much higher incident energies necessary when using electron or photon beams. Here we present the results of measurements of the energy spectrum of low energy electrons emitted as a result of Positron Annihilation Induce Auger Electron Emission [1] from a clean Ag (100) surface. The measurements were performed using the University of Texas Arlington Time of Flight Positron Annihilation induced Auger Electron Spectrometer (T-O-F-PAES) System [2]. A strong double peak was observed at ˜35eV corresponding to the N2VV and N3VV Auger transitions in agreement with previous PAES studies [3].

Exploring the Nuclear Phase Diagram with Beam Energy Scans

NASA Astrophysics Data System (ADS)

Horvat, Stephen

2017-04-01

The nuclear phase diagram is mapped using beam energy scans of relativistic heavy-ion collisions. This mapping is possible because different collision energies develop along different trajectories through the phase diagram. High energy collisions will evolve though a crossover phase transition according to lattice QCD, but lower collision energies may traverse a first order phase transition. There are hints for this first order phase transition and its critical endpoint, but further measurements and theoretical guidance is needed. In addition to mapping the phase transition, beam energy scans allow us to see if we can turn off the signatures of deconfinement. If an observable is a real signature for the formation of the deconfined state called quark-gluon plasma, then it should turn off at sufficiently low collision energies. In this summary talk I will show the current state of the field using beam energy scan results from RHIC and SPS, I will show where precise theoretical guidance is needed for understanding recent measurements, and I will motivate the need for more data and new measurements from FAIR, NICA, RHIC, and the SPS.

Low-energy charge transfer excitations in NiO

NASA Astrophysics Data System (ADS)

Sokolov, V. I.; Pustovarov, V. A.; Churmanov, V. N.; Ivanov, V. Yu; Yermakov, A. Ye; Uimin, M. A.; Gruzdev, N. B.; Sokolov, P. S.; Baranov, A. N.; Moskvin, A. S.

2012-08-01

Comparative analysis of photoluminescence (PL) and photoluminescence excitation (PLE) spectra of NiO poly- and nanocrystals in the spectral range 2-5.5 eV reveals two PLE bands peaked near 3.7 and 4.6 eV with a dramatic rise in the low-temperature PLE spectral weight of the 3.7 eV PLE band in the nanocrystalline NiO as compared with its polycrystalline counterpart. In frames of a cluster model approach we assign the 3.7 eV PLE band to the low-energy bulk-forbidden p-d (t1g(π)-eg) charge transfer (CT) transition which becomes the allowed one in the nanocrystalline state while the 4.6 eV PLE band is related to a bulk allowed d-d (eg-eg) CT transition scarcely susceptible to the nanocrystallization. The PLE spectroscopy of the nanocrystalline materials appears to be a novel informative technique for inspection of different CT transitions.

BORN CROSS SECTIONS FOR INELASTIC SCATTERING OF ELECTRONS BY HYDROGEN ATOMS. III. 5s, 5p, 5d, 5f, 5g STATES

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

Milford, S.N.; Morrissey, J.J.; Scanlon, J.H.

1960-12-01

Born total cross sections were computed for the strong optically allowed transitions from n = 5 to n' = 6, at incident energies between 0.2 and 1361 ev. Thirty energy values were considered for the 5s to 6p and 5g to 6h cases, and nine for the other transitions. The cross sections obtained were larger than those of comparable transitions for lower n. The Bethe (dipole) approximation was also used, and was found to give good agreement with the Born results down to relatively low energies ( approx equal 3 ev). (auth)

Ionization of deep quantum wells: Optical trampoline effect

NASA Astrophysics Data System (ADS)

Perlin, E. Yu.; Levitskiĭ, R. S.

2007-02-01

A new mechanism of transitions of an electronic system from the ground state to states with excitation energies exceeding many times the energy of a light photon initiating the transitions has been considered. This mechanism is based on the so-called optical “trampoline” effect: one of the interacting electrons receives energy from another electron and, simultaneously absorbing a photon ħω, overcomes the energy gap significantly exceeding ħω. Ionization of deep quantum wells by low-frequency light of moderate intensity due to the optical trampoline effect was calculated.

Characteristics of the Mott transition and electronic states of high-temperature cuprate superconductors from the perspective of the Hubbard model

NASA Astrophysics Data System (ADS)

Kohno, Masanori

2018-04-01

A fundamental issue of the Mott transition is how electrons behaving as single particles carrying spin and charge in a metal change into those exhibiting separated spin and charge excitations (low-energy spin excitation and high-energy charge excitation) in a Mott insulator. This issue has attracted considerable attention particularly in relation to high-temperature cuprate superconductors, which exhibit electronic states near the Mott transition that are difficult to explain in conventional pictures. Here, from a new viewpoint of the Mott transition based on analyses of the Hubbard model, we review anomalous features observed in high-temperature cuprate superconductors near the Mott transition.

High-resolution study of Gamow-Teller transitions in the 47Ti(3He,t)47V reaction

NASA Astrophysics Data System (ADS)

Ganioǧlu, E.; Fujita, H.; Fujita, Y.; Adachi, T.; Algora, A.; Csatlós, M.; Deaven, J. M.; Estevez-Aguado, E.; Guess, C. J.; Gulyás, J.; Hatanaka, K.; Hirota, K.; Honma, M.; Ishikawa, D.; Krasznahorkay, A.; Matsubara, H.; Meharchand, R.; Molina, F.; Okamura, H.; Ong, H. J.; Otsuka, T.; Perdikakis, G.; Rubio, B.; Scholl, C.; Shimbara, Y.; Susoy, G.; Suzuki, T.; Tamii, A.; Thies, J. H.; Zegers, R. G. T.; Zenihiro, J.

2013-01-01

Given the importance of Gamow-Teller (GT) transitions in nuclear structure and astrophysical nuclear processes, we have studied Tz=+3/2→+1/2, GT transitions starting from the 47Ti nucleus in the (3He,t) charge-exchange reaction at 0∘ and at an intermediate incident energy of 140 MeV/nucleon. The experiments were carried out at the Research Center for Nuclear Physics (RCNP), Osaka, using the high-resolution facility with a high-dispersion beam line and the Grand-Raiden spectrometer. With an energy resolution of 20 keV, individual GT transitions were observed and GT strength was derived for each state populated up to an excitation energy (Ex) of 12.5 MeV. The GT strength was widely distributed from low excitation energy up to 12.5 MeV, where we had to stop the analysis because of the high level density. The distribution of the GT strengths was compared with the results of shell model calculations using the GXPF1 interaction. The calculations could reproduce the experimental GT distributions well. The GT transitions from the ground state of 47Ti and the M1 transitions from the isobaric analog state in 47V to the same low-lying states in 47V are analogous. It was found that the ratios of GT transition strengths to the ground state, the 0.088-MeV state, and the 0.146-MeV state are similar to the ratios of the strengths of the analogous M1 transitions from the isobaric analog state (IAS) to these states. The measured distribution of the GT strengths was also compared with those starting from the Tz=+3/2 nucleus 41K to the Tz=+1/2 nucleus 41Ca.

Assessment of commercially available energy-efficient room air conditioners including models with low global warming potential (GWP) refrigerants

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

Shah, N. K.; Park, W. Y.; Gerke, B.

Improving the energy efficiency of room air conditioners (RACs) while transitioning to low global-warming-potential (GWP) refrigerants will be a critical step toward reducing the energy, peak load, and emissions impacts of RACs while keeping costs low. Previous research quantified the benefits of leapfrogging to high efficiency in tandem with the transition to low-GWP refrigerants for RACs (Shah et al., 2015) and identified opportunities for initial action to coordinate energy efficiency with refrigerant transition in economies constituting about 65% of the global RAC market (Shah et al., 2017). This report describes further research performed to identify the best-performing (i.e., most efficientmore » and low-GWP-refrigerant using) RACs on the market, to support an understanding of the best available technology (BAT). Understanding BAT can help support market-transformation programs for high-efficiency and low-GWP equipment such as minimum energy performance standards (MEPS), labeling, procurement, and incentive programs. We studied RACs available in six economies—China, Europe, India, Japan, South Korea, and the United States—that together account for about 70% of global RAC demand, as well as other emerging economies. The following are our key findings: • Highly efficient RACs using low-GWP refrigerants, e.g., HFC-32 (R-32) and HC-290 (R-290), are commercially available today at prices comparable to similar RACs using high-GWP HCFC-22 (R-22) or HFC-410A (R-410A). • High efficiency is typically a feature of high-end products. However, highly efficient, cost-competitive (less than 1,000 or 1,500 U.S. dollars in retail price, depending on size) RACs are available. • Where R-22 is being phased out, high GWP R-410A still dominates RAC sales in most mature markets except Japan, where R-32 dominates. • In all of the economies studied except Japan, only a few models are energy efficient and use low-GWP refrigerants. For example, in Europe, India, and Indonesia, the highest-efficiency RAC models employ the low-GWP refrigerants R-32 or R-290. • RACs are available in most regions and worldwide that surpass the highest efficiency levels recognized by labeling programs. • Fixed-speed RACs using high-GWP and ozone-depleting R-22 refrigerant still dominate the market in many emerging economies. There is significant scope to improve RAC efficiency and transition to low-GWP refrigerants using commercially available technology and to design market-transformation programs for high-efficiency, low-GWP equipment including standards, labeling, procurement, and incentive programs.« less

Aerodynamic study of a small wind turbine with emphasis on laminar and transition flows

NASA Astrophysics Data System (ADS)

Niculescu, M. L.; Cojocaru, M. G.; Crunteanu, D. E.

2016-06-01

The wind energy is huge but unfortunately, wind turbines capture only a little part of this enormous green energy. Furthermore, it is impossible to put multi megawatt wind turbines in the cities because they generate a lot of noise and discomfort. Instead, it is possible to install small Darrieus and horizontal-axis wind turbines with low tip speed ratios in order to mitigate the noise as much as possible. Unfortunately, the flow around this wind turbine is quite complex because the run at low Reynolds numbers. Therefore, this flow is usually a mixture of laminar, transition and laminar regimes with bubble laminar separation that is very difficult to simulate from the numerical point of view. Usually, transition and laminar regimes with bubble laminar separation are ignored. For this reason, this paper deals with laminar and transition flows in order to provide some brightness in this field.

Iceland as a demonstrator for a transition to low carbon economy?

NASA Astrophysics Data System (ADS)

Asbjornsson, Einar Jon; Stefansson, Hlynur; Finger, David Christian

2017-04-01

The energy supply in Iceland is quite unique, about 85% of the total primary energy is coming from renewable resources. Nevertheless, the ecological footprint of an average Icelander is with 6.5 worlds, one of the highest worldwide and the energy consumption per capita is about 7 times higher than the European average. Recent developments have shown that there is a great potential to reduce the footprint and develop towards low carbon economy. With its small population, well educated and governed society and clear system boundaries to the outside world, Iceland is a good research laboratory and an ideal demonstrator for a transition towards a low carbon economy. This presentation will outline how several innovative research projects at Reykjavik University could lead Iceland towards a sustainable and low carbon economy. The presentations will conclude with a visionary outlook how Iceland can become a demonstration nation towards a prosperous, low carbon and sustainable economy, helping stabilize global warming at an acceptable level.

Technical Note: Effect of explicit M and N-shell atomic transitions on a low-energy x-ray source

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

Watson, Peter G. F., E-mail: peter.watson@mail.mcgill.ca; Seuntjens, Jan

Purpose: In EGSnrc, atomic transitions to and from the M and N-shells are treated in an average way by default. This approach is justified in which the energy difference between explicit and average M and N-shell binding energies is less than 1 keV, and for most applications can be considered negligible. However, for simulations of low energy x-ray sources on thin, high-Z targets, characteristic x-rays can make up a significant portion of the source spectra. As of release V4-2.4.0, EGSnrc has included an option to enable a more complete algorithm of all atomic transitions available in the EADL compilation. Inmore » this paper, the effect of M and N-shell averaging on the calculation of half-value layer (HVL) and relative depth dose (RDD) curve of a 50 kVp intraoperative x-ray tube with a thin gold target was investigated. Methods: A 50 kVp miniature x-ray source with a gold target (The INTRABEAM System, Carl Zeiss, Germany) was modeled with the EGSnrc user code cavity, both with and without M and N-shell averaging. From photon fluence spectra simulations, the source HVLs were determined analytically. The same source model was then used with egs-chamber to calculate RDD curves in water. Results: A 4% increase of HVL was reported when accounting for explicit M and N-shell transitions, and up to a 9% decrease in local relative dose for normalization at 3 mm depth in water. Conclusions: The EGSnrc default of using averaged M and N-shell binding energies has an observable effect on the HVL and RDD of a low energy x-ray source with high-Z target. For accurate modeling of this class of devices, explicit atomic transitions should be included.« less

Low temperature electroweak phase transition in the Standard Model with hidden scale invariance

NASA Astrophysics Data System (ADS)

Arunasalam, Suntharan; Kobakhidze, Archil; Lagger, Cyril; Liang, Shelley; Zhou, Albert

2018-01-01

We discuss a cosmological phase transition within the Standard Model which incorporates spontaneously broken scale invariance as a low-energy theory. In addition to the Standard Model fields, the minimal model involves a light dilaton, which acquires a large vacuum expectation value (VEV) through the mechanism of dimensional transmutation. Under the assumption of the cancellation of the vacuum energy, the dilaton develops a very small mass at 2-loop order. As a result, a flat direction is present in the classical dilaton-Higgs potential at zero temperature while the quantum potential admits two (almost) degenerate local minima with unbroken and broken electroweak symmetry. We found that the cosmological electroweak phase transition in this model can only be triggered by a QCD chiral symmetry breaking phase transition at low temperatures, T ≲ 132 MeV. Furthermore, unlike the standard case, the universe settles into the chiral symmetry breaking vacuum via a first-order phase transition which gives rise to a stochastic gravitational background with a peak frequency ∼10-8 Hz as well as triggers the production of approximately solar mass primordial black holes. The observation of these signatures of cosmological phase transitions together with the detection of a light dilaton would provide a strong hint of the fundamental role of scale invariance in particle physics.

The frequency dependence of the discharge properties in a capacitively coupled oxygen discharge

NASA Astrophysics Data System (ADS)

Gudmundsson, J. T.; Snorrason, D. I.; Hannesdottir, H.

2018-02-01

We use the one-dimensional object-oriented particle-in-cell Monte Carlo collision code oopd1 to explore the evolution of the charged particle density profiles, electron heating mechanism, the electron energy probability function (EEPF), and the ion energy distribution in a single frequency capacitively coupled oxygen discharge, with driving frequency in the range 12-100 MHz. At a low driving frequency and low pressure (5 and 10 mTorr), a combination of stochastic (α-mode) and drift ambipolar (DA) heating in the bulk plasma (the electronegative core) is observed and the DA-mode dominates the time averaged electron heating. As the driving frequency or pressure are increased, the heating mode transitions into a pure α-mode, where electron heating in the sheath region dominates. At low pressure (5 and 10 mTorr), this transition coincides with a sharp decrease in electronegativity. At low pressure and low driving frequency, the EEPF is concave. As the driving frequency is increased, the number of low energy electrons increases and the relative number of higher energy electrons (>10 eV) increases. At high driving frequency, the EEPF develops a convex shape or becomes bi-Maxwellian.

Energy harvesting from localized dynamic transitions in post-buckled elastic beams under quasi-static loading

NASA Astrophysics Data System (ADS)

Borchani, Wassim

The deployability of structural health monitoring self-powered sensors relies on their capability to harvest energy from signals being monitored. Many of the signals required to assess the structure condition are quasi-static events which limits the levels of power that can be extracted. Several vibration-based techniques have been proposed to increase the transferred level of power and broaden the harvester operating bandwidth. However, these techniques require vibration input excitations at frequencies higher than dominant structural response frequencies which makes them inefficient and not suitable for ambient quasi-static excitations. This research proposes a novel sensing and energy harvesting technique at low frequencies using mechanical energy concentrators and triggers. These mechanisms consist of axially-loaded bilaterally-constrained beams with attached piezoelectric energy harvesters. When the quasi-static axial load reaches a certain mechanical threshold, a sudden snap-through mode-switching occurs. These transitions excite the attached piezoelectric scavengers with high-rate input accelerations, generating then electric power. The main objectives are to understand and model the post-buckling behavior of bilaterally-constrained beams, control it by tailoring geometry and material properties of the buckled elements or stacking them into system assemblies, and finally characterize the energy harvesting and sensing capability of the system under quasi-static excitations. The fundamental principle relies on the following concept. Under axial load, a straight slender beam buckles in the first buckling mode. The increased transverse deformations from a buckled shape lead to contact interaction with the lateral boundaries. The contact interaction generates transverse forces that induce the development of higher order buckling configurations. Transitions between the buckled configurations occur not only during loading, but also unloading. In this work, the post-buckling response of the bilaterally constrained beam subjected to axial loading is investigated experimentally, numerically, and theoretically. The capability of the system to generate electric energy under quasi-static excitation is also assessed experimentally. The post-buckling behavior is reproducible under cyclic loadings and independent of the input loading frequency. The static and dynamic response of the beam is theoretically studied using an energy method. The model adequately predicts the beam geometry at every loading stage, including the flattening behavior just before the snap buckling transitions, the mode transition events and the released kinetic energy as well as accelerations of the beam during transitions. The buckling transitions generate high kinetic energy and acceleration spikes. However, the location of the maximum acceleration differs from one transition to another. Tuning the parameters of the system affects dramatically the accelerations generated during snap-through transitions. However, it does not affect the number and spacing between these events. To achieve better control of the system, multiple slender beams with different geometric and material properties are stacked in parallel configurations. The system allows then to control the spacing between energy bursts and reduce the energy leakage in electronic circuits. As an application example, the mechanical energy concentrators and triggers were integrated with a piezo-floating gate events sensor. This allowed for harvesting and recording of bursts and impulses of released energy at very low frequencies. The system can be calibrated to determine the number of times the magnitude of the input signal exceeded a mechanical threshold. The mechanism allows for frequency up-conversion from the low input frequency (in the order of mHz) to the natural frequency of the piezoelectric scavenger.

Evaluation of a proposal for reliable low-cost grid power with 100% wind, water, and solar.

PubMed

Clack, Christopher T M; Qvist, Staffan A; Apt, Jay; Bazilian, Morgan; Brandt, Adam R; Caldeira, Ken; Davis, Steven J; Diakov, Victor; Handschy, Mark A; Hines, Paul D H; Jaramillo, Paulina; Kammen, Daniel M; Long, Jane C S; Morgan, M Granger; Reed, Adam; Sivaram, Varun; Sweeney, James; Tynan, George R; Victor, David G; Weyant, John P; Whitacre, Jay F

2017-06-27

A number of analyses, meta-analyses, and assessments, including those performed by the Intergovernmental Panel on Climate Change, the National Oceanic and Atmospheric Administration, the National Renewable Energy Laboratory, and the International Energy Agency, have concluded that deployment of a diverse portfolio of clean energy technologies makes a transition to a low-carbon-emission energy system both more feasible and less costly than other pathways. In contrast, Jacobson et al. [Jacobson MZ, Delucchi MA, Cameron MA, Frew BA (2015) Proc Natl Acad Sci USA 112(49):15060-15065] argue that it is feasible to provide "low-cost solutions to the grid reliability problem with 100% penetration of WWS [wind, water and solar power] across all energy sectors in the continental United States between 2050 and 2055", with only electricity and hydrogen as energy carriers. In this paper, we evaluate that study and find significant shortcomings in the analysis. In particular, we point out that this work used invalid modeling tools, contained modeling errors, and made implausible and inadequately supported assumptions. Policy makers should treat with caution any visions of a rapid, reliable, and low-cost transition to entire energy systems that relies almost exclusively on wind, solar, and hydroelectric power.

Evaluation of a proposal for reliable low-cost grid power with 100% wind, water, and solar

PubMed Central

Apt, Jay; Bazilian, Morgan; Diakov, Victor; Hines, Paul D. H.; Jaramillo, Paulina; Kammen, Daniel M.; Long, Jane C. S.; Morgan, M. Granger; Reed, Adam; Sivaram, Varun; Sweeney, James; Tynan, George R.; Victor, David G.; Weyant, John P.; Whitacre, Jay F.

2017-01-01

A number of analyses, meta-analyses, and assessments, including those performed by the Intergovernmental Panel on Climate Change, the National Oceanic and Atmospheric Administration, the National Renewable Energy Laboratory, and the International Energy Agency, have concluded that deployment of a diverse portfolio of clean energy technologies makes a transition to a low-carbon-emission energy system both more feasible and less costly than other pathways. In contrast, Jacobson et al. [Jacobson MZ, Delucchi MA, Cameron MA, Frew BA (2015) Proc Natl Acad Sci USA 112(49):15060–15065] argue that it is feasible to provide “low-cost solutions to the grid reliability problem with 100% penetration of WWS [wind, water and solar power] across all energy sectors in the continental United States between 2050 and 2055”, with only electricity and hydrogen as energy carriers. In this paper, we evaluate that study and find significant shortcomings in the analysis. In particular, we point out that this work used invalid modeling tools, contained modeling errors, and made implausible and inadequately supported assumptions. Policy makers should treat with caution any visions of a rapid, reliable, and low-cost transition to entire energy systems that relies almost exclusively on wind, solar, and hydroelectric power. PMID:28630353

Cross section measurement of 14N(p ,γ )15O in the CNO cycle

NASA Astrophysics Data System (ADS)

Li, Q.; Görres, J.; deBoer, R. J.; Imbriani, G.; Best, A.; Kontos, A.; LeBlanc, P. J.; Uberseder, E.; Wiescher, M.

2016-05-01

Background: The CNO cycle is the main energy source in stars more massive than our sun; it defines the energy production and the cycle time that lead to the lifetime of massive stars, and it is an important tool for the determination of the age of globular clusters. In our sun about 1.6% of the total solar neutrino flux comes from the CNO cycle. The largest uncertainty in the prediction of this CNO flux from the standard solar model comes from the uncertainty in the 14N(p ,γ )15O reaction rate; thus, the determination of the cross section at astrophysical temperatures is of great interest. Purpose: The total cross section of the 14N(p ,γ )15O reaction has large contributions from the transitions to the Ex=6.79 MeV excited state and the ground state of 15O. The Ex=6.79 MeV transition is dominated by radiative direct capture, while the ground state is a complex mixture of direct and resonance capture components and the interferences between them. Recent studies have concentrated on cross-section measurements at very low energies, but broad resonances at higher energy may also play a role. A single measurement has been made that covers a broad higher-energy range but it has large uncertainties stemming from uncorrected summing effects. Furthermore, the extrapolations of the cross section vary significantly depending on the data sets considered. Thus, new direct measurements have been made to improve the previous high-energy studies and to better constrain the extrapolation. Methods: Measurements were performed at the low-energy accelerator facilities of the nuclear science laboratory at the University of Notre Dame. The cross section was measured over the proton energy range from Ep=0.7 to 3.6 MeV for both the ground state and the Ex=6.79 MeV transitions at θlab=0∘ , 45∘, 90∘, 135∘, and 150∘. Both TiN and implanted-14N targets were utilized. γ rays were detected by using an array of high-purity germanium detectors. Results: The excitation function as well as angular distributions of the two transitions were measured. A multichannel R -matrix analysis was performed with the present data and is compared with previous measurements. The analysis covers a wide energy range so that the contributions from broad resonances and direct capture can be better constrained. Conclusion: The astrophysical S factors of the Ex=6.79 MeV and the ground-state transitions were extrapolated to low energies with the newly measured differential-cross-section data. Based on the present work, the extrapolations yield S6.79(0 ) =1.29 ±0.04 (stat ) ±0.09 (syst ) keV b and Sg.s.(0 ) =0.42 ±0.04 (stat ) keV b . While significant improvement and consistency is found in modeling the Ex=6.79 MeV transition, large inconsistencies in both the R -matrix fitting and the low-energy data are reaffirmed for the ground-state transition. Reflecting this, a systematic uncertainty of -0.19+0.09keV b is recommended for the ground-state transition.

Water and Ethanol Droplet Wetting Transition during Evaporation on Omniphobic Surfaces

PubMed Central

Chen, Xuemei; Weibel, Justin A.; Garimella, Suresh V.

2015-01-01

Omniphobic surfaces with reentrant microstructures have been investigated for a range of applications, but the evaporation of high- and low-surface-tension liquid droplets placed on such surfaces has not been rigorously studied. In this work, we develop a technique to fabricate omniphobic surfaces on copper substrates to allow for a systematic examination of the effects of surface topography on the evaporation dynamics of water and ethanol droplets. Compared to a water droplet, the ethanol droplet not only evaporates faster, but also inhibits Cassie-to-Wenzel wetting transitions on surfaces with certain geometries. We use an interfacial energy-based description of the system, including the transition energy barrier and triple line energy, to explain the underlying transition mechanism and behaviour observed. Suppression of the wetting transition during evaporation of droplets provides an important metric for evaluating the robustness of omniphobic surfaces requiring such functionality. PMID:26603940

Updated level scheme of 172Yb from 171Yb(nth, γ) reaction studied via gamma-gamma coincidence spectrometer

NASA Astrophysics Data System (ADS)

Nguyen, Ngoc Anh; Nguyen, Xuan Hai; Pham, Dinh Khang; Nguyen, Quang Hung; Ho, Huu Thang

2017-08-01

This paper provides the updated information on the level scheme of 172Yb nucleus studied via 171Yb(nth, γ) reaction using the gamma-gamma coincidence spectrometer at Dalat Nuclear Research Institute (Viet Nam). The latter is used because of its advantages in achieving the low Compton background as well as in identifying the correlated gamma transitions. We have detected in total the energies and intensities of 128 two-step gamma cascades corresponding to 79 primary transitions. By comparing the measured data with those extracted from the ENSDF library, 61 primary gamma transitions and corresponding energy levels together with 20 secondary gamma transitions are found to be the same as the ENSDF data. Beside that, 18 additional primary gamma transitions and corresponding energy levels plus 108 secondary ones are not found to currently exist in this library and they are therefore considered as the new data.

Calculation of the absolute free energy of a smectic-A phase

NASA Astrophysics Data System (ADS)

Huang, Chien-Cheng; Ramachandran, Sanoop; Ryckaert, Jean-Paul

2014-12-01

In this paper, we provide a scheme to compute the absolute free energy of a smectic-A phase via the "indirect method." The state of interest is connected through a three-step reversible path to a reference state. This state consists of a low-density layer of rods coupled to two external fields maintaining these rods close to the layer's plane and oriented preferably normal to the layer. The low-density free energy of the reference state can be computed on the basis of the relevant second virial coefficients between two rods coupled to the two external fields. We apply this technique to the Gay-Berne potential for calamitics with a parameter set leading to stable isotropic (I), nematic (N), smectic-A (SmA), and crystal (Cr) phases. We locate the I-SmA phase transition at low pressure and the sequence of phase transitions I-N-SmA along higher-pressure isobars and we establish the location of the I-N-SmA triple point. Close to this triple point, we show that the N-SmA transition is clearly first order. Our results are compared to the coexistence lines of the approximate phase diagram elucidated by de Miguel et al. [J. Chem. Phys. 121, 11183 (2004), 10.1063/1.1810472] established through the direct observation of the sequence of phase transitions occurring along isobars under heating or cooling sequences of runs. Finally, we discuss the potential of our technique in studying similar transitions observed on layered phases under confinement.

IBS and Potential Luminosity Improvement for RHIC Operation Below Transition Energy

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

Fedotov,A.

There is a strong interest in low-energy RHIC operations in the single-beam total energy range of 2.5-25 GeV/nucleon [1-3]. Collisions in this energy range, much of which is below nominal RHIC injection energy, will help to answer one of the key questions in the field of QeD about the existence and location of a critical point on the QCD phase diagram [4]. There have been several short test runs during 2006-2008 RHIC operations to evaluate RHIC operational challenges at these low energies [5]. Beam lifetimes observed during the test runs were limited by machine nonlinearities. This performance limit can bemore » improved with sufficient machine tuning. The next luminosity limitation comes from transverse and longitudinal Intra-beam Scattering (IBS), and ultimately from the space-charge limit. Detailed discussion of limiting beam dynamics effects and possible luminosity improvement with electron cooling can be found in Refs. [6-8]. For low-energy RHIC operation, particle losses from the RF bucket are of particular concern since the longitudinal beam size is comparable to the existing RF bucket at low energies. However, operation below transition energy allows us to exploit an Intra-beam Scattering (IBS) feature that drives the transverse and longitudinal beam temperatures towards equilibrium by minimizing the longitudinal diffusion rate using a high RF voltage. Simulation studies were performed with the goal to understand whether one can use this feature of IBS to improve luminosity of RHIC collider at low-energies. This Note presents results of simulations which show that additional luminosity improvement for low-energy RHIC project may be possible with high RF voltage from a 56 MHz superconducting RF cavity that is presently under development for RHIC.« less

Electromagnetic moments and electric dipole transitions in carbon isotopes

NASA Astrophysics Data System (ADS)

Suzuki, Toshio; Sagawa, Hiroyuki; Hagino, Kouichi

2003-07-01

We carry out shell model calculations to study electromagnetic moments and electric dipole transitions of C isotopes. We point out the configuration dependence of the quadrupole and magnetic moments of the odd C isotopes, which will be useful to find out the deformations and the spin parities of the ground states of these nuclei. We also study the electric dipole states of C isotopes, focusing on the interplay between low energy pigmy strength and giant dipole resonances. As far as the energies of the resonances are concerned, reasonable agreement is obtained with available experimental data for the photoreaction cross sections in 12C, 13C, and 14C, both in the low energy region below ħω=14 MeV and in the high energy giant resonance region (14 MeV <ħω⩽30 MeV). The calculated transition strength below the giant dipole resonance (ħω⩽14 MeV) in C isotopes heavier than 15C is found to exhaust about 12 16 % of the classical Thomas-Reiche-Kuhn sum rule value and 50 80 % of the cluster sum rule value.

In-Use Fleet Evaluation of Fast-Charge Battery Electric Transit Buses

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

Prohaska, Robert; Kelly, Kenneth; Eudy

2016-06-27

With support from the U.S. Department of Energy's Vehicle Technologies Office, the National Renewable Energy Laboratory (NREL) conducts real-world performance evaluations of advanced medium- and heavy-duty fleet vehicles. Evaluation results can help vehicle manufacturers fine-tune their designs and assist fleet managers in selecting fuel-efficient, low-emission vehicles that meet their economic and operational goals. In 2015, NREL launched an in-service evaluation of 12 battery electric buses (BEBs) compared to conventional compressed natural gas (CNG) buses operated by Foothill Transit in West Covina, California. The study aims to improve understanding of the overall usage and effectiveness of fast-charge BEBs and associated chargingmore » infrastructure in transit operation. To date, NREL researchers have analyzed more than 148,000 km of in-use operational data, including driving and charging events. Foothill Transit purchased the BEBs with grant funding from the Federal Transit Administration's Transit Investments for Greenhouse Gas and Energy Reduction Program.« less

Johari-Goldstein Relaxation Far Below Tg: Experimental Evidence for the Gardner Transition in Structural Glasses?

NASA Astrophysics Data System (ADS)

Geirhos, K.; Lunkenheimer, P.; Loidl, A.

2018-02-01

Experimental evidence for the Gardner transition, theoretically predicted to arise deep in the glassy state of matter, is scarce. At this transition, the energy landscape sensed by the particles forming the glass is expected to become more complex. In the present Letter, we report the dielectric response of two typical glass formers with well-pronounced Johari-Goldstein β relaxation, following this response down to unprecedented low temperatures, far below the glass transition. As the Johari-Goldstein process is believed to arise from the local structure of the energy landscape, its investigation seems an ideal tool to seek evidence for the Gardner transition. Indeed, we find an unusual broadening of the β relaxation below about 110 K for sorbitol and 100 K for xylitol, in excess of the expected broadening arising from a distribution of energy barriers. These results are well consistent with the presence of the Gardner transition in canonical structural glass formers.

Lattice modes of hexamethylbenzene studied by inelastic neutron scattering

NASA Astrophysics Data System (ADS)

Stride, J. A.; Adams, J. M.; Johnson, M. R.

2005-10-01

The combination of inelastic neutron scattering and detailed ab initio calculations has been used to arrive at accurate assignments of the low energy lattice mode region of hexamethylbenzene (HMB) across the low temperature first order phase transition at 117.5 K. This was also extended well into the mid-infrared spectral region and a good agreement was found between observed and calculated frequencies, which were also confirmed with isotopically substituted d-HMB. At low temperature, the lattice region is dominated by the methyl group torsions around 15 and 20 meV, which soften dramatically on passing into the higher temperature phase. The lowest energy methyl torsion corresponds to a coherent gear wheel motion, observed here for the first time and predicted in previous numerical studies of HMB. The three acoustic phonons lie to lower energy, centered around 6-7 meV, whilst the three optic phonons are very close in energy to the lowest methyl torsions. Other assignments are found to be in accord with literature values and so an unambiguous assignment of all spectral modes has been obtained for the first time. We conclude that due to the behaviour of the lattice modes either side of the phase transition, its nature is predominantly that of a thermally activated dynamic order-disorder transition.

Resonance lines and energy levels of Cs III, Ba IV, and La V

NASA Technical Reports Server (NTRS)

Epstein, G. L.; Reader, J.

1976-01-01

Spectra of Cs III, Ba IV, and La V were photographed in a low-voltage sliding spark on a 10.7 m normal-incidence vacuum spectrograph. These ions are isoelectronic with neutral iodine and display a halogen-like energy level structure. Detailed isoelectronic comparisons, level transition diagrams, and tabular data on the transitions of the ions and percentage compositions of Cs III configurations are presented.

2.097μ Cth:YAG flashlamp pumped high energy high efficiency laser operation (patent pending)

NASA Astrophysics Data System (ADS)

Bar-Joseph, Dan

2018-02-01

Flashlamp pumped Cth:YAG lasers are mainly used in medical applications (urology). The main laser transition is at 2.13μ and is called a quasi-three level having an emission cross-section of 7x10-21 cm2 and a ground state absorption of approximately 5%/cm. Because of the relatively low absorption, combined with a modest emission cross-section, the laser requires high reflectivity output coupling, and therefore high intra-cavity energy density which limits the output to approximately 4J/pulse for reliable operation. This paper will describe a method of efficiently generating high output energy at low intra-cavity energy density by using an alternative 2.097μ transition having an emission cross-section of 5x10-21 cm2 and a ground level absorption of approximately 14%/cm.

Structural Relaxation of Vit4Amorphous Alloy by the Enthalpy Relaxation

NASA Astrophysics Data System (ADS)

O'Reilly, James; Hammond, Vincent

2002-03-01

The structural relaxation of an amorphous alloy designated Vit4 has been investigated as a function of thermal history using differential scanning calorimetry. Results indicate that the width of the glass transition region is approximately 30 °C, which is broader than molecular or polymeric glasses but similar to inorganic glasses. The broad transition implies a large distribution of relaxation times, a low activation energy, or a combination of these effects. The Tool-Narayanaswamy model for structural relaxation has been used to analyze the change in fictive temperature that occurs for a series of cooling rates. The activation energy calculated from these data the is 187 kJ/mol, a value that is low compared to other glasses. Using optimization programs, the other relaxation parameters, the characteristic relaxation time, the non-linearity parameter, x, and the fractional exponent of distribution of relaxation times, b, were determined from the experimental specific heat curves. Although the parameters were in good agreement with values typical of other glassy materials, there appears to be less correlation between them than is observed in molecular and polymeric glasses. The results obtained in this study indicate that the structural relaxation of Vit 4 is similar to other glasses except for a low activation energy with high glass transition. This could be due to a low free volume or configurational entropy. The width of the glass transition could result from a large distribution of relaxation times or a low activation energy. The exponent of the distribution of relaxation times, b, is 0.45±0.1 and the non-linearity parameter, x =0.5±0.2. The structural relaxation of Vit 4 is dominated by a low activation energy which is related to the atomic jump motion of hard spheres. The DCp at Tg should be 11.7 J/mol. deg per bead according to Wunderlich’s rule. This means that the change in Cp at Tg in Vit4 can be accounted for by one bead although there are five metal components in the glass. More detailed comparisons with other glass formers will be presented.

X-ray variability of Cygnus X-1 in its soft state

NASA Technical Reports Server (NTRS)

Cui, W.; Zhang, S. N.; Jahoda, K.; Focke, W.; Swank, J.; Heindl, W. A.; Rothschild, R. E.

1997-01-01

Observations from the Rossi X-ray Timing Explorer (RXTE) of Cyg X-1 in the soft state and during the soft to hard transition are examined. The results of this analysis confirm previous conclusions that for this source there is a settling period (following the transition from the hard to soft state during which the low energy spectrum varies significantly, while the high energy portion changes little) during which the source reaches nominal soft state brightness. This behavior can be characterized by a soft low energy spectrum and significant low frequency 1/f noise and white noise on the power density spectrum, which becomes softer upon reaching the true soft state. The low frequency 1/f noise is not observed when Cyg X-1 is in the hard state, and therefore appears to be positively correlated with the disk mass accretion rate. The difference in the observed spectral and timing properties between the hard and soft states is qualitatively consistent with a fluctuating corona model.

Adsorption of pentacene on (100) vicinal surfaces: role of coordination, surface chemistry and vdWs effects

NASA Astrophysics Data System (ADS)

Matos, Jeronimo; Kara, Abdelkader

2015-03-01

In contrast to low miller index surfaces, vicinal surfaces are characterized by steps and step edges that not only present an interesting atomic landscape for the adsorption organic molecules, but also a unique electronic structure resulting in part from the low coordinated atoms at the step edges. The adsorption of pentacene on the stepped (511), (711), (911) surfaces (respectively 3, 4 and 5-atom wide terraces) of Cu and Ag (coinage transition metals); Pt (reactive transition metal); and Ni (reactive, magnetic transition metal) are studied using density functional theory, in order to investigate the support effects arising from differing surface chemistry. We compare the adsorption energy, adsorption geometry and electronic structure predicted by the PBE functional with those obtained from one of the optimized vdW-DF methods: optB88-vdW. Work supported by the U.S. Department of Energy Basic Energy Science under Contract No. DE-FG02-11ER16243.

Transition to Turbulent Dynamo Saturation

NASA Astrophysics Data System (ADS)

Seshasayanan, Kannabiran; Gallet, Basile; Alexakis, Alexandros

2017-11-01

While the saturated magnetic energy is independent of viscosity in dynamo experiments, it remains viscosity dependent in state-of-the-art 3D direct numerical simulations (DNS). Extrapolating such viscous scaling laws to realistic parameter values leads to an underestimation of the magnetic energy by several orders of magnitude. The origin of this discrepancy is that fully 3D DNS cannot reach low enough values of the magnetic Prandtl number Pm. To bypass this limitation and investigate dynamo saturation at very low Pm, we focus on the vicinity of the dynamo threshold in a rapidly rotating flow: the velocity field then depends on two spatial coordinates only, while the magnetic field consists of a single Fourier mode in the third direction. We perform numerical simulations of the resulting set of reduced equations for Pm down to 2 ×10-5. This parameter regime is currently out of reach to fully 3D DNS. We show that the magnetic energy transitions from a high-Pm viscous scaling regime to a low-Pm turbulent scaling regime, the latter being independent of viscosity. The transition to the turbulent saturation regime occurs at a low value of the magnetic Prandtl number, Pm ≃10-3 , which explains why it has been overlooked by numerical studies so far.

Transition to Turbulent Dynamo Saturation.

PubMed

Seshasayanan, Kannabiran; Gallet, Basile; Alexakis, Alexandros

2017-11-17

While the saturated magnetic energy is independent of viscosity in dynamo experiments, it remains viscosity dependent in state-of-the-art 3D direct numerical simulations (DNS). Extrapolating such viscous scaling laws to realistic parameter values leads to an underestimation of the magnetic energy by several orders of magnitude. The origin of this discrepancy is that fully 3D DNS cannot reach low enough values of the magnetic Prandtl number Pm. To bypass this limitation and investigate dynamo saturation at very low Pm, we focus on the vicinity of the dynamo threshold in a rapidly rotating flow: the velocity field then depends on two spatial coordinates only, while the magnetic field consists of a single Fourier mode in the third direction. We perform numerical simulations of the resulting set of reduced equations for Pm down to 2×10^{-5}. This parameter regime is currently out of reach to fully 3D DNS. We show that the magnetic energy transitions from a high-Pm viscous scaling regime to a low-Pm turbulent scaling regime, the latter being independent of viscosity. The transition to the turbulent saturation regime occurs at a low value of the magnetic Prandtl number, Pm≃10^{-3}, which explains why it has been overlooked by numerical studies so far.

Theoretical investigation of stabilities and optical properties of Si12C12 clusters

NASA Astrophysics Data System (ADS)

Duan, Xiaofeng F.; Burggraf, Larry W.

2015-01-01

By sorting through hundreds of globally stable Si12C12 isomers using a potential surface search and using simulated annealing, we have identified low-energy structures. Unlike isomers knit together by Si-C bonds, the lowest energy isomers have segregated carbon and silicon regions that maximize stronger C-C bonding. Positing that charge separation between the carbon and silicon regions would produce interesting optical absorption in these cluster molecules, we used time-dependent density functional theory to compare the calculated optical properties of four isomers representing structural classes having different types of silicon and carbon segregation regions. Absorptions involving charge transfer between segregated carbon and silicon regions produce lower excitation energies than do structures having alternating Si-C bonding for which frontier orbital charge transfer is exclusively from separated carbon atoms to silicon atoms. The most stable Si12C12 isomer at temperatures below 1100 K is unique as regards its high symmetry and large optical oscillator strength in the visible blue. Its high-energy and low-energy visible transitions (1.15 eV and 2.56 eV) are nearly pure one-electron silicon-to-carbon transitions, while an intermediate energy transition (1.28 eV) is a nearly pure carbon-to-silicon one-electron charge transfer.

A System of Systems (SoS) Approach to transforming to a low carbon resource-efficient energy system: Insights for the European Union (EU)

NASA Astrophysics Data System (ADS)

Madani, K.; Jess, T.; Mahlooji, M.; Ristic, B.

2015-12-01

The world's energy sector is experiencing a serious transition from reliance on fossil fuel energy sources to extensive reliance on renewable energies. Europe is leading the way in this transition to a low carbon economy in an attempt to keep climate change below 2oC. Member States have committed themselves to reducing greenhouse gas emissions by 20% and increasing the share of renewables in the EU's energy mix to 20% by 2020. The EU has now gone a step further with the objective of reducing greenhouse gas emissions by 80-95% by 2050. Nevertheless, the short-term focus of the European Commission is at "cost-efficient ways" to cut its greenhouse gas emissions which forgoes the unintended impacts of a large expansion of low-carbon energy technologies on major natural resources such as water and land. This study uses the "System of Systems (SoS) Approach to Energy Sustainability Assessment" (Hadian and Madani, 2015) to evaluate the Relative Aggregate Footprint (RAF) of energy sources in different European Union (EU) member states. RAF reflects the overall resource-use efficiency of energy sources with respect to four criteria: carbon footprint, water footprint, land footprint, and economic cost. Weights are assigned to the four resource use efficiency criteria based on each member state's varying natural and economic resources to examine the changes in the desirability of energy sources based on regional resource availability conditions, and to help evaluating the overall resource use efficiency of the EU's energy portfolio. A longer-term strategy in Europe has been devised under the "Resource Efficient Europe" flagship imitative intended to put the EU on course to using resources in a sustainable way. This study will highlight the resource efficiency of the EU's energy sector in order to assist in a sustainable transition to a low carbon economy in Europe. ReferenceHadian S, Madani K (2015) A System of Systems Approach to Energy Sustainability Assessment: Are All Renewables Really Green? Ecological Indicators, 52, 194-206.

Theoretical Study of Energy Levels and Transition Probabilities of Boron Atom

NASA Astrophysics Data System (ADS)

Tian Yi, Zhang; Neng Wu, Zheng

2009-08-01

Full Text PDF Though the electrons configuration for boron atom is simple and boron atom has long been of interest for many researchers, the theoretical studies for properties of BI are not systematic, there are only few results reported on energy levels of high excited states of boron, and transition measurements are generally restricted to transitions involving ground states and low excited states without considering fine structure effects, provided only multiplet results, values for transitions between high excited states are seldom performed. In this article, by using the scheme of the weakest bound electron potential model theory calculations for energy levels of five series are performed and with the same method we give the transition probabilities between excited states with considering fine structure effects. The comprehensive set of calculations attempted in this paper could be of some value to workers in the field because of the lack of published calculations for the BI systems. The perturbations coming from foreign perturbers are taken into account in studying the energy levels. Good agreement between our results and the accepted values taken from NIST has been obtained. We also reported some values of energy levels and transition probabilities not existing on the NIST data bases.

X-ray transitions studied for decelerated bare and H-like uranium ions at the ESR electron cooler

NASA Astrophysics Data System (ADS)

Gumberidze, A.; Stöhlker, Th.; Bednarz, G.; Beyer, H. F.; Bosch, F.; Cai, X.; Hagmann, S.; Klepper, O.; Kozhuharov, C.; Liesen, D.; Ma, X.; Mokler, P. H.; Sierpowski, D.; Stachura, Z.; Steck, M.; Toleikis, S.; Warczak, A.; Zou, Y.

2003-05-01

Here we report on X-ray spectra induced by spontaneous capture of free electrons into decelerated bare- and hydrogen-like uranium ions which we measured recently at the cooler section of the ESR storage ring. The most intense lines observed in spectra can be attributed to direct transition of electrons into the K shell of the projectile ions and to characteristic L → K (Lyα) transitions. Radiative recombination lines into the K shell of bare and H-like uranium can be exploited for measuring the two-electron contribution to the ground state binding energy in helium-like uranium. The goal is to probe for high-Z ions bound-state QED corrections which are of the order of α2. Besides the dominant characteristic L → K transitions, the strongly reduced Bremsstrahlung (due to the low cooler voltage applied to the decelerated ions) allowed us to observe for the very first time RR transitions into the L shell as well as the balmer radiation located at the low-energy part of the spectra.

An improved cellular automata model for train operation simulation with dynamic acceleration

NASA Astrophysics Data System (ADS)

Li, Wen-Jun; Nie, Lei

2018-03-01

Urban rail transit plays an important role in the urban public traffic because of its advantages of fast speed, large transport capacity, high safety, reliability and low pollution. This study proposes an improved cellular automaton (CA) model by considering the dynamic characteristic of the train acceleration to analyze the energy consumption and train running time. Constructing an effective model for calculating energy consumption to aid train operation improvement is the basis for studying and analyzing energy-saving measures for urban rail transit system operation.

Nuclear forward scattering for high energy mössbauer transitions.

PubMed

Sergueev, I; Chumakov, A I; Beaume-Dang, T H Deschaux; Rüffer, R; Strohm, C; van Bürck, U

2007-08-31

We have studied nuclear forward scattering of synchrotron radiation for the 67.41 keV resonance of 61Ni using a silicon crystal monochromator with low-index reflections and a multielement detector. This approach can be extended to other high-energy Mössbauer transitions and does not pose any restrictions on the sample environment. Under conditions of large sample thickness and short nuclear lifetime, typical for work with high-energy nuclear resonances, the nuclear decay follows a universal dependence where both thickness effects and hyperfine interactions are taken into account by time scaling.

Structure of the plasmapause from ISEE 1 low-energy ion and plasma wave observations

NASA Technical Reports Server (NTRS)

Nagai, T.; Horwitz, J. L.; Anderson, R. R.; Chappell, C. R.

1985-01-01

Low-energy ion pitch angle distributions are compared with plasma density profiles in the near-earth magnetosphere using ISEE 1 observations. The classical plasmapause determined by the sharp density gradient is not always observed in the dayside region, whereas there almost always exists the ion pitch angle distribution transition from cold, isotropic to warm, bidirectional, field-aligned distributions. In the nightside region the plasmapause density gradient is typically found, and it normally coincides with the ion pitch angle distribution transition. The sunward motion of the plasma is found in the outer part of the 'plasmaspheric' plasma in the dusk bulge region.

Lowering transit crime may save energy

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

Not Available

Shifting travelers from less-energy-efficient automobiles to more-energy-efficient transit vehicles is an essential energy conservation measure. During peak travel periods the average auto carries 1.4 persons and consumes 16 times more fuel per passenger mile than an urban bus carrying an average of 75 passengers. Today's travelers are using transit for less than 3 percent of their urban trips. Travelers reject transit because its costs--in terms of time, money, and quality of service--are higher than those for the auto. One element of the higher cost of using transit is the increased exposure to crime which occurs when a traveler shifts frommore » his private car to mass transit. The increased exposure is the result of the additional time transit travelers spend getting to and waiting at transit stops, as well as the additional time spent riding, and the lack of privacy while on transit. Furthermore, transit travelers have no control over their route, which may go through high-crime areas. In contrast, traveling by auto not only eliminates the time getting to and waiting at transit stops, but it also provides a secure compartment which can be locked. Traveling companions can be chosen to limit exposure to crime. In addition, auto travel provides the opportunity to select the safest and shortest route. Between the two extremes of high exposure to crime presented by public transit and low exposure to crime offered by private autos lies para-transit, such as taxis, carpools, and jitneys (small buses that carry passengers over a regular route according to a flexible schedule). (MCW)« less

Phase Transition to Exact Susy

NASA Astrophysics Data System (ADS)

Clavelli, L.

2007-04-01

The anthropic principle is based on the observation that, within narrow bounds, the laws of physics are such as to have allowed the evolution of life. The string theoretic approach to understanding this observation is based on the expectation that the effective potential has an enormous number of local minima with different particle masses and perhaps totally different fundamental couplings and space time topology. The vast majority of these alternative universes are totally inhospitable to life, having, for example, vacuum energies near the natural (Planck) scale. The statistics, however, are assumed to be such that a few of these local minima (and not more) have a low enough vacuum energy and suitable other properties to support life. In the inflationary era, the "multiverse" made successive transitions between the available minima until arriving at our current state of low vacuum energy. String theory, however, also suggests that the absolute minimum of the effective potential is exactly supersymmetric. Questions then arise as to why the inflationary era did not end by a transition to one of these, when will the universe make the phase transition to the exactly supersymmetric ground state, and what will be the properties of this final state.

Optical transitions in GaNAs quantum wells with variable nitrogen content embedded in AlGaAs

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

Elborg, M., E-mail: ELBORG.Martin@nims.go.jp; Noda, T.; Mano, T.

2016-06-15

We investigate the optical transitions of GaN{sub x}As{sub 1−x} quantum wells (QWs) embedded in wider band gap AlGaAs. A combination of absorption and emission spectroscopic techniques is employed to systematically investigate the properties of GaNAs QWs with N concentrations ranging from 0 – 3%. From measurement of the photocurrent spectra, we find that besides QW ground state and first excited transition, distinct increases in photocurrent generation are observed. Their origin can be explained by N-induced modifications in the density of states at higher energies above the QW ground state. Photoluminescence experiments reveal that peak position dependence with temperature changes withmore » N concentration. The characteristic S-shaped dependence for low N concentrations of 0.5% changes with increasing N concentration where the low temperature red-shift of the S-shape gradually disappears. This change indicates a gradual transition from impurity picture, where localized N induced energy states are present, to alloying picture, where an impurity-band is formed. In the highest-N sample, photoluminescence emission shows remarkable temperature stability. This phenomenon is explained by the interplay of N-induced energy states and QW confined states.« less

Cascaded exciton energy transfer in a monolayer semiconductor lateral heterostructure assisted by surface plasmon polariton.

PubMed

Shi, Jinwei; Lin, Meng-Hsien; Chen, I-Tung; Mohammadi Estakhri, Nasim; Zhang, Xin-Quan; Wang, Yanrong; Chen, Hung-Ying; Chen, Chun-An; Shih, Chih-Kang; Alù, Andrea; Li, Xiaoqin; Lee, Yi-Hsien; Gwo, Shangjr

2017-06-26

Atomically thin lateral heterostructures based on transition metal dichalcogenides have recently been demonstrated. In monolayer transition metal dichalcogenides, exciton energy transfer is typically limited to a short range (~1 μm), and additional losses may be incurred at the interfacial regions of a lateral heterostructure. To overcome these challenges, here we experimentally implement a planar metal-oxide-semiconductor structure by placing a WS 2 /MoS 2 monolayer heterostructure on top of an Al 2 O 3 -capped Ag single-crystalline plate. We find that the exciton energy transfer range can be extended to tens of microns in the hybrid structure mediated by an exciton-surface plasmon polariton-exciton conversion mechanism, allowing cascaded exciton energy transfer from one transition metal dichalcogenides region supporting high-energy exciton resonance to a different transition metal dichalcogenides region in the lateral heterostructure with low-energy exciton resonance. The realized planar hybrid structure combines two-dimensional light-emitting materials with planar plasmonic waveguides and offers great potential for developing integrated photonic and plasmonic devices.Exciton energy transfer in monolayer transition metal dichalcogenides is limited to short distances. Here, Shi et al. fabricate a planar metal-oxide-semiconductor structure and show that exciton energy transfer can be extended to tens of microns, mediated by an exciton-surface-plasmon-polariton-exciton conversion mechanism.

Calculations of the Low-Lying Structures in the Even-Even Nd/Sm/Gd/Dy Isotopes

NASA Astrophysics Data System (ADS)

Lee, Su Youn; Lee, J. H.; Lee, Young Jun

2018-05-01

The nuclear structure of deformed nuclei has been studied using the interacting boson model (IBM). In this study, energy levels and E2 transition probabilities were determined for even nuclei in the Nd/Sm/Gd/Dy chains which have a transition characteristic between the rotational, SU(3) and vibrational, U(5) limits. The structure of the nuclei exhibits a slight breaking of the SU(3) symmetry in the direction of U(5), and therefore, we add the d-boson number operator n d , which is the main term of the U(5) symmetric Hamiltonian, to the SU(3) Hamiltonian of the IBM. The calculated results for low-lying energy levels and E2 transition rates in Nd/Sm/Gd/Dy isotopes are in reasonably good agreement with known experimental results.

Energy Spectrum for the System, of N Ising Spins with Identical, Spin-Spin Coupling K/N - Anatomy of Phase Transition

NASA Astrophysics Data System (ADS)

Czachor, A.

2008-04-01

For the Kittel-Shore-Kac interspin coupling K/N between N Ising spins the ferromagnetic phase transition in specific heat vs. T plot has appeared in literature as a purely mathematical phenomenon, via the exact calculation of the sum of states Z(T) and subsequent differentiations with respect to temperature T. Physical nature of the transition remains in such derivation invisible. As it is expected to be related to the interaction/temperature competition in populating energy levels of the system, in this paper we construct the density of energy states D(E) (or energy spectrum) of such systems, both for the ferromagnetic (K > 0) and antiferromagnetic (K < 0) coupling between spins. This allows one to see the essence of the difference between these systems as related to the discrete vs. quasi-continuous shape of the spectra at low energy states.

A unified picture of the crystal structures of metals

NASA Astrophysics Data System (ADS)

Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

1995-04-01

THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

Energy exchange dynamics across L–H transitions in NSTX

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

Diallo, A.; Banerjee, S.; Zweben, S. J.

Here, we studied the energy exchange dynamics across the low-to-high-confinement (L–H) transition in NSTX discharges using the gas-puff imaging (GPI) diagnostic. The investigation focused on the energy exchange between flows and turbulence to help clarify the mechanism of the L–H transition. We applied this study to three types of heating schemes, including a total of 17 shots from the NSTX 2010 campaign run. Results show that the edge fluctuation characteristics (fluctuation levels, radial and poloidal correlation lengths) measured using GPI do not vary just prior to the H-mode transition, but change after the transition. Using a velocimetry approach (orthogonal-dynamics programming), velocity fields of amore » $$24\\times 30$$ cm GPI view during the L–H transition were obtained with good spatial (~1 cm) and temporal (~2.5 μs) resolutions. Analysis using these velocity fields shows that the production term is systematically negative just prior to the L–H transition, indicating a transfer from mean flows to turbulence, which is inconsistent with the predator–prey paradigm. Moreover, the inferred absolute value of the production term is two orders of magnitude too small to explain the observed rapid L–H transition. These discrepancies are further reinforced by consideration of the ratio between the kinetic energy in the mean flow to the thermal free energy, which is estimated to be much less than 1, suggesting again that the turbulence depletion mechanism may not play an important role in the transition to the H-mode. Although the Reynolds work therefore appears to be too small to directly deplete the turbulent free energy reservoir, order-of-magnitude analysis shows that the Reynolds stress may still make a non-negligible contribution to the observed poloidal flows.« less

Energy exchange dynamics across L-H transitions in NSTX

NASA Astrophysics Data System (ADS)

Diallo, A.; Banerjee, S.; Zweben, S. J.; Stoltzfus-Dueck, T.

2017-06-01

We studied the energy exchange dynamics across the low-to-high-confinement (L-H) transition in NSTX discharges using the gas-puff imaging (GPI) diagnostic. The investigation focused on the energy exchange between flows and turbulence to help clarify the mechanism of the L-H transition. We applied this study to three types of heating schemes, including a total of 17 shots from the NSTX 2010 campaign run. Results show that the edge fluctuation characteristics (fluctuation levels, radial and poloidal correlation lengths) measured using GPI do not vary just prior to the H-mode transition, but change after the transition. Using a velocimetry approach (orthogonal-dynamics programming), velocity fields of a 24× 30 cm GPI view during the L-H transition were obtained with good spatial (˜1 cm) and temporal (˜2.5 μs) resolutions. Analysis using these velocity fields shows that the production term is systematically negative just prior to the L-H transition, indicating a transfer from mean flows to turbulence, which is inconsistent with the predator-prey paradigm. Moreover, the inferred absolute value of the production term is two orders of magnitude too small to explain the observed rapid L-H transition. These discrepancies are further reinforced by consideration of the ratio between the kinetic energy in the mean flow to the thermal free energy, which is estimated to be much less than 1, suggesting again that the turbulence depletion mechanism may not play an important role in the transition to the H-mode. Although the Reynolds work therefore appears to be too small to directly deplete the turbulent free energy reservoir, order-of-magnitude analysis shows that the Reynolds stress may still make a non-negligible contribution to the observed poloidal flows.

Energy exchange dynamics across L–H transitions in NSTX

DOE PAGES

Diallo, A.; Banerjee, S.; Zweben, S. J.; ...

2017-05-10

Here, we studied the energy exchange dynamics across the low-to-high-confinement (L–H) transition in NSTX discharges using the gas-puff imaging (GPI) diagnostic. The investigation focused on the energy exchange between flows and turbulence to help clarify the mechanism of the L–H transition. We applied this study to three types of heating schemes, including a total of 17 shots from the NSTX 2010 campaign run. Results show that the edge fluctuation characteristics (fluctuation levels, radial and poloidal correlation lengths) measured using GPI do not vary just prior to the H-mode transition, but change after the transition. Using a velocimetry approach (orthogonal-dynamics programming), velocity fields of amore » $$24\\times 30$$ cm GPI view during the L–H transition were obtained with good spatial (~1 cm) and temporal (~2.5 μs) resolutions. Analysis using these velocity fields shows that the production term is systematically negative just prior to the L–H transition, indicating a transfer from mean flows to turbulence, which is inconsistent with the predator–prey paradigm. Moreover, the inferred absolute value of the production term is two orders of magnitude too small to explain the observed rapid L–H transition. These discrepancies are further reinforced by consideration of the ratio between the kinetic energy in the mean flow to the thermal free energy, which is estimated to be much less than 1, suggesting again that the turbulence depletion mechanism may not play an important role in the transition to the H-mode. Although the Reynolds work therefore appears to be too small to directly deplete the turbulent free energy reservoir, order-of-magnitude analysis shows that the Reynolds stress may still make a non-negligible contribution to the observed poloidal flows.« less

Transition path time distribution and the transition path free energy barrier.

PubMed

Pollak, Eli

2016-10-19

The recent experimental measurement of the transition path time distributions of proteins presents several challenges to theory. Firstly, why do the fits of the experimental data to a theoretical expression lead to barrier heights which are much lower than the free energies of activation of the observed transitions? Secondly, there is the theoretical question of determining the transition path time distribution, without invoking the Smoluchowski limit. In this paper, we derive an exact expression for a transition path time distribution which is valid for arbitrary memory friction using the normal mode transformation which underlies Kramers' rate theory. We then recall that for low barriers, there is a noticeable difference between the transition path time distribution obtained with absorbing boundary conditions and free boundary conditions. For the former, the transition times are shorter, since recrossings of the boundaries are disallowed. As a result, if one uses the distribution based on absorbing boundary conditions to fit the experimental data, one will find that the transition path barrier will be larger than the values found based on a theory with free boundary conditions. We then introduce the paradigm of a transition path barrier height, and show that one should always expect it to be much smaller than the activation energy.

Novel Δ J =1 Sequence in 78Ge: Possible Evidence for Triaxiality

NASA Astrophysics Data System (ADS)

Forney, A. M.; Walters, W. B.; Chiara, C. J.; Janssens, R. V. F.; Ayangeakaa, A. D.; Sethi, J.; Harker, J.; Alcorta, M.; Carpenter, M. P.; Gürdal, G.; Hoffman, C. R.; Kay, B. P.; Kondev, F. G.; Lauritsen, T.; Lister, C. J.; McCutchan, E. A.; Rogers, A. M.; Seweryniak, D.; Stefanescu, I.; Zhu, S.

2018-05-01

A sequence of low-energy levels in Ge783246 has been identified with spins and parity of 2+, 3+, 4+, 5+, and 6+. Decays within this band proceed strictly through Δ J =1 transitions, unlike similar sequences in neighboring Ge and Se nuclei. Above the 2+ level, members of this sequence do not decay into the ground-state band. Moreover, the energy staggering of this sequence has the phase that would be expected for a γ -rigid structure. The energies and branching ratios of many of the levels are described well by shell-model calculations. However, the calculated reduced transition probabilities for the Δ J =2 in-band transitions imply that they should have been observed, in contradiction with the experiment. Within the calculations of Davydov, Filippov, and Rostovsky for rigid-triaxial rotors with γ =3 0 ° , there are sequences of higher-spin levels connected by strong Δ J =1 transitions which decay in the same manner as those observed experimentally, yet are calculated at too high an excitation energy.

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

PubMed

Savoy, Elizabeth S; Escobedo, Fernando A

2012-11-20

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

Gas-phase hydrogen atom abstraction reactions of S- with H2, CH4, and C2H6

NASA Astrophysics Data System (ADS)

Angel, Laurence A.; Dogbevia, Moses K.; Rempala, Katarzyna M.; Ervin, Kent M.

2003-11-01

Reaction cross sections, product axial velocity distributions, and potential energy surfaces are presented for the hydrogen atom abstraction reactions S-+RH→R+HS- (R=H, CH3, C2H5) as a function of collision energy. The observed threshold energy, E0, for S-+H2→H+HS- agrees with the reaction endothermicity, ΔrH0. At low collision energies, the H+HS- products exhibit symmetric, low-recoil-velocity scattering, consistent with statistical reaction behavior. The S-+CH4→CH3+HS- and S-+C2H6→C2H5+HS reactions, in contrast, show large excess threshold energies when compared to ΔrH0. The excess energies are partly explained by a potential energy barrier separating products from reactants. However, additional dynamical constraints must account for more than half of the excess threshold energy. The observed behavior seems to be general for collisional activation of anion-molecule reactions that proceed through a tight, late transition state. For RH=CH4 and C2H6, the HS- velocity distributions show anisotropic backward scattering at low collision energies indicating small impact parameters and a direct rebound reaction mechanism. At higher collision energies, there is a transition to HS- forward scattering and high velocities consistent with grazing collisions and a stripping mechanism.

Simulating boundary layer transition with low-Reynolds-number k-epsilon turbulence models. I - An evaluation of prediction characteristics. II - An approach to improving the predictions

NASA Technical Reports Server (NTRS)

Schmidt, R. C.; Patankar, S. V.

1991-01-01

The capability of two k-epsilon low-Reynolds number (LRN) turbulence models, those of Jones and Launder (1972) and Lam and Bremhorst (1981), to predict transition in external boundary-layer flows subject to free-stream turbulence is analyzed. Both models correctly predict the basic qualitative aspects of boundary-layer transition with free stream turbulence, but for calculations started at low values of certain defined Reynolds numbers, the transition is generally predicted at unrealistically early locations. Also, the methods predict transition lengths significantly shorter than those found experimentally. An approach to overcoming these deficiencies without abandoning the basic LRN k-epsilon framework is developed. This approach limits the production term in the turbulent kinetic energy equation and is based on a simple stability criterion. It is correlated to the free-stream turbulence value. The modification is shown to improve the qualitative and quantitative characteristics of the transition predictions.

Automating the Transition Between Sensorless Motor Control Methods for the NASA Glenn Research Center Flywheel Energy Storage System

NASA Technical Reports Server (NTRS)

Fehrmann, Elizabeth A.; Kenny, Barbara H.

2004-01-01

The NASA Glenn Research Center (GRC) has been working to advance the technology necessary for a flywheel energy storage system for the past several years. Flywheels offer high efficiency, durability, and near-complete discharge capabilities not produced by typical chemical batteries. These characteristics show flywheels to be an attractive alternative to the more typical energy storage solutions. Flywheels also offer the possibility of combining what are now two separate systems in space applications into one: energy storage, which is currently provided by batteries, and attitude control, which is currently provided by control moment gyroscopes (CMGs) or reaction wheels. To date, NASA Glenn research effort has produced the control algorithms necessary to demonstrate flywheel operation up to a rated speed of 60,000 RPM and the combined operation of two flywheel machines to simultaneously provide energy storage and single axis attitude control. Two position-sensorless algorithms are used to control the motor/generator, one for low (0 to 1200 RPM) speeds and one for high speeds. The algorithm allows the transition from the low speed method to the high speed method, but the transition from the high to low speed method was not originally included. This leads to a limitation in the existing motor/generator control code that does not allow the flywheels to be commanded to zero speed (and back in the negative speed direction) after the initial startup. In a multi-flywheel system providing both energy storage and attitude control to a spacecraft, speed reversal may be necessary.

Nuclear quantum shape-phase transitions in odd-mass systems

NASA Astrophysics Data System (ADS)

Quan, S.; Li, Z. P.; Vretenar, D.; Meng, J.

2018-03-01

Microscopic signatures of nuclear ground-state shape-phase transitions in odd-mass Eu isotopes are explored starting from excitation spectra and collective wave functions obtained by diagonalization of a core-quasiparticle coupling Hamiltonian based on energy density functionals. As functions of the physical control parameter—the number of nucleons—theoretical low-energy spectra, two-neutron separation energies, charge isotope shifts, spectroscopic quadrupole moments, and E 2 reduced transition matrix elements accurately reproduce available data and exhibit more-pronounced discontinuities at neutron number N =90 compared with the adjacent even-even Sm and Gd isotopes. The enhancement of the first-order quantum phase transition in odd-mass systems can be attributed to a shape polarization effect of the unpaired proton which, at the critical neutron number, starts predominantly coupling to Gd core nuclei that are characterized by larger quadrupole deformation and weaker proton pairing correlations compared with the corresponding Sm isotopes.

Exciton size and binding energy limitations in one-dimensional organic materials.

PubMed

Kraner, S; Scholz, R; Plasser, F; Koerner, C; Leo, K

2015-12-28

In current organic photovoltaic devices, the loss in energy caused by the charge transfer step necessary for exciton dissociation leads to a low open circuit voltage, being one of the main reasons for rather low power conversion efficiencies. A possible approach to avoid these losses is to tune the exciton binding energy to a value of the order of thermal energy, which would lead to free charges upon absorption of a photon, and therefore increase the power conversion efficiency towards the Shockley-Queisser limit. We determine the size of the excitons for different organic molecules and polymers by time dependent density functional theory calculations. For optically relevant transitions, the exciton size saturates around 0.7 nm for one-dimensional molecules with a size longer than about 4 nm. For the ladder-type polymer poly(benzimidazobenzophenanthroline), we obtain an exciton binding energy of about 0.3 eV, serving as a lower limit of the exciton binding energy for the organic materials investigated. Furthermore, we show that charge transfer transitions increase the exciton size and thus identify possible routes towards a further decrease of the exciton binding energy.

Baryogenesis via leptonic CP-violating phase transition

NASA Astrophysics Data System (ADS)

Pascoli, Silvia; Turner, Jessica; Zhou, Ye-Ling

2018-05-01

We propose a new mechanism to generate a lepton asymmetry based on the vacuum CP-violating phase transition (CPPT). This approach differs from classical thermal leptogenesis as a specific seesaw model, and its UV completion, need not be specified. The lepton asymmetry is generated via the dynamically realised coupling of the Weinberg operator during the phase transition. This mechanism provides a connection with low-energy neutrino observables.

Studies of the Superconducting Transition in the Mo/Au-Bilayer Thin Films

NASA Technical Reports Server (NTRS)

Sadleir, John; Smith, Stephen; Iyomoto, naoko; Bandler, Simon; Chervenak, Jay; Brown, Ari; Brekowsky, Regis; Kilbourne, Caroline; Robinson, Ian

2007-01-01

At NASA Goddard, microcalorimeter arrays using superconducting transition edge sensor thermometers (TESs) are under development for high energy resolution X-ray astrophysics applications. We report on our studies of the superconducting transition in our Mo/Au-bilayer TES films including: low current measurements of the superconducting bilayer's resistance transition versus temperature on pixels with different normal metal absorber attachment designs and measured temperature scaling of the critical current and critical magnetic field.

High-resolution study of Gamow-Teller excitations in the 42Ca(3He,t )42Sc reaction and the observation of a "low-energy super-Gamow-Teller state"

NASA Astrophysics Data System (ADS)

Fujita, Y.; Fujita, H.; Adachi, T.; Susoy, G.; Algora, A.; Bai, C. L.; Colò, G.; Csatlós, M.; Deaven, J. M.; Estevez-Aguado, E.; Guess, C. J.; Gulyás, J.; Hatanaka, K.; Hirota, K.; Honma, M.; Ishikawa, D.; Krasznahorkay, A.; Matsubara, H.; Meharchand, R.; Molina, F.; Nakada, H.; Okamura, H.; Ong, H. J.; Otsuka, T.; Perdikakis, G.; Rubio, B.; Sagawa, H.; Sarriguren, P.; Scholl, C.; Shimbara, Y.; Stephenson, E. J.; Suzuki, T.; Tamii, A.; Thies, J. H.; Yoshida, K.; Zegers, R. G. T.; Zenihiro, J.

2015-06-01

To study the Gamow-Teller (GT) transitions from the Tz=+1 nucleus 42Ca to the Tz=0 nucleus 42Sc, where Tz is the z component of isospin T , we performed a (p ,n )-type (3He,t ) charge-exchange reaction at 140 MeV/nucleon and scattering angles around 0∘. With an energy resolution of 29 keV, states excited by GT transitions (GT states) could be studied accurately. The reduced GT transition strengths B (GT) were derived up to the excitation energy of 13 MeV, assuming the proportionality between the cross sections at 0∘ and B (GT) values. The main part of the observed GT transition strength is concentrated in the lowest 0.611-MeV, Jπ=1+ GT state. All the other states at higher energies are weakly excited. Shell-model calculations could reproduce the gross feature of the experimental B (GT) distribution, and random-phase-approximation calculations including an attractive isoscalar interaction showed that the 0.611-MeV state has a collective nature. It was found that this state has all of the properties of a "low-energy super-Gamow-Teller state." It is expected that low-lying Jπ=1+ GT states have T =0 in the Tz=0 nucleus 42Sc. However, T =1 states are situated in a higher energy region. Assuming an isospin-analogous structure in A =42 isobars, analogous T =1 , 1+ states are also expected in 42Ca. Comparing the (3He 42,tCa) 42Sc and 42Ca(p ,p') spectra measured at 0∘, candidates for T =1 GT states could be found in the 10 -12 -MeV region of 42Sc. They were all weakly excited. The mass dependence of the GT strength distributions in Sc isotopes is also discussed.

Measurement and statistical analysis of single-molecule current-voltage characteristics, transition voltage spectroscopy, and tunneling barrier height.

PubMed

Guo, Shaoyin; Hihath, Joshua; Díez-Pérez, Ismael; Tao, Nongjian

2011-11-30

We report on the measurement and statistical study of thousands of current-voltage characteristics and transition voltage spectra (TVS) of single-molecule junctions with different contact geometries that are rapidly acquired using a new break junction method at room temperature. This capability allows one to obtain current-voltage, conductance voltage, and transition voltage histograms, thus adding a new dimension to the previous conductance histogram analysis at a fixed low-bias voltage for single molecules. This method confirms the low-bias conductance values of alkanedithiols and biphenyldithiol reported in literature. However, at high biases the current shows large nonlinearity and asymmetry, and TVS allows for the determination of a critically important parameter, the tunneling barrier height or energy level alignment between the molecule and the electrodes of single-molecule junctions. The energy level alignment is found to depend on the molecule and also on the contact geometry, revealing the role of contact geometry in both the contact resistance and energy level alignment of a molecular junction. Detailed statistical analysis further reveals that, despite the dependence of the energy level alignment on contact geometry, the variation in single-molecule conductance is primarily due to contact resistance rather than variations in the energy level alignment.

Reexamining the role of the (n ,γ f ) process in the low-energy fission of 235U and 239Pu

NASA Astrophysics Data System (ADS)

Lynn, J. E.; Talou, P.; Bouland, O.

2018-06-01

The (n ,γ f ) process is reviewed in light of modern nuclear reaction calculations in both slow and fast neutron-induced fission reactions on 235U and 239Pu. Observed fluctuations of the average prompt fission neutron multiplicity and average total γ -ray energy below 100-eV incident neutron energy are interpreted in this framework. The surprisingly large contribution of the M 1 transitions to the prefission γ -ray spectrum of 239Pu is explained by the dominant fission probabilities of 0+ and 2+ transition states, which can only be accessed from compound nucleus states formed by the interaction of s -wave neutrons with the target nucleus in its ground state, and decaying through M 1 transitions. The impact of an additional low-lying M 1 scissors mode in the photon strength function is analyzed. We review experimental evidence for fission fragment mass and kinetic-energy fluctuations in the resonance region and their importance in the interpretation of experimental data on prompt neutron data in this region. Finally, calculations are extended to the fast energy range where (n ,γ f ) corrections can account for up to 3% of the total fission cross section and about 20% of the capture cross section.

Optical transition radiation used in the diagnostic of low energy and low current electron beams in particle accelerators.

PubMed

Silva, T F; Bonini, A L; Lima, R R; Maidana, N L; Malafronte, A A; Pascholati, P R; Vanin, V R; Martins, M N

2012-09-01

Optical transition radiation (OTR) plays an important role in beam diagnostics for high energy particle accelerators. Its linear intensity with beam current is a great advantage as compared to fluorescent screens, which are subject to saturation. Moreover, the measurement of the angular distribution of the emitted radiation enables the determination of many beam parameters in a single observation point. However, few works deals with the application of OTR to monitor low energy beams. In this work we describe the design of an OTR based beam monitor used to measure the transverse beam charge distribution of the 1.9-MeV electron beam of the linac injector of the IFUSP microtron using a standard vision machine camera. The average beam current in pulsed operation mode is of the order of tens of nano-Amps. Low energy and low beam current make OTR observation difficult. To improve sensitivity, the beam incidence angle on the target was chosen to maximize the photon flux in the camera field-of-view. Measurements that assess OTR observation (linearity with beam current, polarization, and spectrum shape) are presented, as well as a typical 1.9-MeV electron beam charge distribution obtained from OTR. Some aspects of emittance measurement using this device are also discussed.

Free-Free Transitions in the Presence of Laser Fields and Debye Potential at Very Low Incident Electron Energies

NASA Technical Reports Server (NTRS)

Bhatia, Anand

2012-01-01

We study the free-free transition in electron-helium ion in the ground state and embedded in a Debye potential in the presence of an external laser field at very low incident electron energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen as monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing Volkov wave function for it. The scattering wave function for the incident electron on the target embedded in a Debye potential is solved numerically by taking into account the effect of electron exchange. We calculate the laser-assisted differential and total cross sections for free-free transition for absorption/emission of a single photon or no photon exchange. The results will be presented at the conference.

Duality picture of Superconductor-insulator transitions on Superconducting nanowire.

PubMed

Makise, Kazumasa; Terai, Hirotaka; Tominari, Yukihiro; Tanaka, Shukichi; Shinozaki, Bunju

2016-06-17

In this study, we investigated the electrical transport properties of niobium titanium nitride (NbTiN) nanowire with four-terminal geometries to clarify the superconducting phase slip phenomena and superconducting-insulator transitions (SIT) for one-dimensional superconductors. We fabricated various nanowires with different widths and lengths from epitaxial NbTiN films using the electron beam lithography method. The temperature dependence of resistance R(T) below the superconducting transition temperature Tc was analyzed using thermal activation phase slip (TAPS) and quantum phase slip (QPS) theories. Although the accuracy of experimental data at low temperatures can deviate when using the TAPS model, the QPS model thoroughly represents the R(T) characteristic with resistive tail at low temperatures. From the analyses of data on Tc, we found that NbTiN nanowires exhibit SIT because of the change in the ratio of kinetic inductance energy and QPS amplitude energy with respect to the flux-charge duality theory.

Application of the thermorheologically complex nonlinear Adam-Gibbs model for the glass transition to molecular motion in hydrated proteins.

PubMed

Hodge, Ian M

2006-08-01

The nonlinear thermorheologically complex Adam Gibbs (extended "Scherer-Hodge") model for the glass transition is applied to enthalpy relaxation data reported by Sartor, Mayer, and Johari for hydrated methemoglobin. A sensible range in values for the average localized activation energy is obtained (100-200 kJ mol(-1)). The standard deviation in the inferred Gaussian distribution of activation energies, computed from the reported KWW beta-parameter, is approximately 30% of the average, consistent with the suggestion that some relaxation processes in hydrated proteins have exceptionally low activation energies.

Chiral diamines. 1. Relative energies of (-)-sparteine conformers, interconversion barriers, and alkyllithium complexes

NASA Astrophysics Data System (ADS)

Wiberg, K. B.; Bailey, W. F.

2000-12-01

The structures of the four lower energy sparteine complexes were examined at several theoretical levels including B3P86/6-31G∗ and B3P86/6-311+G∗. The transition states for interconverting two pairs of conformers were determined using the synchronous transit-guided quasi-Newton procedure. Complexes with lithium hydride and propyllithium also were examined. The bidentate complexes formed from conformer 1b and propyllithium had two conformations with essentially the same energy. This may account for the low enantioselectivity observed in the reaction of alkyllithium-sparteine complexes with carbonyl compounds.

The multiuniverse transition in superfluid 3He

NASA Astrophysics Data System (ADS)

Bunkov, Yury

2013-10-01

The symmetry-breaking phase transitions of the universe and of superfluid 3He may lead to the formation of different states with different order parameters. In both cases the energy potential below the transition temperature has a complicated multidimensional profile with many local minima and saddle points, which correspond to different states. Consequently, not only topological defects, but also islands of different metastable states can be created. Using 3He we can analyse the properties and experimental consequences of such transitions and, in particular, the first-order phase transition between the two low symmetry states.

The multiuniverse transition in superfluid 3He.

PubMed

Bunkov, Yury

2013-10-09

The symmetry-breaking phase transitions of the universe and of superfluid (3)He may lead to the formation of different states with different order parameters. In both cases the energy potential below the transition temperature has a complicated multidimensional profile with many local minima and saddle points, which correspond to different states. Consequently, not only topological defects, but also islands of different metastable states can be created. Using (3)He we can analyse the properties and experimental consequences of such transitions and, in particular, the first-order phase transition between the two low symmetry states.

Phonons and elasticity of cementite through the Curie temperature

NASA Astrophysics Data System (ADS)

Mauger, L.; Herriman, J. E.; Hellman, O.; Tracy, S. J.; Lucas, M. S.; Muñoz, J. A.; Xiao, Yuming; Li, J.; Fultz, B.

2017-01-01

Phonon partial densities of states (pDOS) of Fe573C were measured from cryogenic temperatures through the Curie transition at 460 K using nuclear resonant inelastic x-ray scattering. The cementite pDOS reveal that low-energy acoustic phonons shift to higher energies (stiffen) with temperature before the magnetic transition. This unexpected stiffening suggests strongly nonharmonic vibrational behavior that impacts the thermodynamics and elastic properties of cementite. Density functional theory calculations reproduced the anomalous stiffening observed experimentally in cementite by accounting for phonon-phonon interactions at finite temperatures. The calculations show that the low-energy acoustic phonon branches with polarizations along the [010] direction are largely responsible for the anomalous thermal stiffening. The effect was further localized to the motions of the FeII site within the orthorhombic structure, which participates disproportionately in the anomalous phonon stiffening.

Low temperature magnetic characterization of EuO1-x

NASA Astrophysics Data System (ADS)

Rimal, Gaurab; Tang, Jinke

EuO is a widely studied magnetic semiconductor. It is an ideal case of a Heisenberg ferromagnet as well as a model magnetic polaron system. The interesting aspect of this material is the existance of magnetic polarons in the low temperature region. We study the properties of oxygen deficient EuO prepared by pulsed laser deposition. Besides normal ferromagnetic transitions near 70K and 140K, we observe a different transition at 16K. We also observe a shift in the coercivity for field cooling versus zero field cooling. Possible mechanisms driving these behaviors will be discussed. This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (DEFG02-10ER46728) and by the School of Energy Resources of the University of Wyoming.

Alternating carrier models of asymmetric glucose transport violate the energy conservation laws.

PubMed

Naftalin, Richard J

2008-11-01

Alternating access transporters with high-affinity externally facing sites and low-affinity internal sites relate substrate transit directly to the unliganded asymmetric "carrier" (Ci) distribution. When both bathing solutions contain equimolar concentrations of ligand, zero net flow of the substrate-carrier complex requires a higher proportion of unliganded low-affinity inside sites (proportional, variant 1/KD(in)) and slower unliganded "free" carrier transit from inside to outside than in the reverse direction. However, asymmetric rates of unliganded carrier movement, kij, imply that an energy source, DeltaGcarrier = RT ln (koi/kio) = RT ln (Cin/Cout) = RT ln (KD(in)/KD(out)), where R is the universal gas constant (8.314 Joules/M/K degrees), and T is the temperature, assumed here to be 300 K degrees , sustains the asymmetry. Without this invalid assumption, the constraints of carrier path cyclicity, combined with asymmetric ligand affinities and equimolarity at equilibrium, are irreconcilable, and any passive asymmetric uniporter or cotransporter model system, e.g., Na-glucose cotransporters, espousing this fundamental error is untenable. With glucose transport via GLUT1, the higher maximal rate and Km of net ligand exit compared to net ligand entry is only properly simulated if ligand transit occurs by serial dissociation-association reactions between external high-affinity and internal low-affinity immobile sites. Faster intersite transit rates occur from lower-affinity sites than from higher-affinity sites and require no other energy source to maintain equilibrium. Similar constraints must apply to cotransport.

Theoretical studies of the electronic spectrum of tellurium monosulfide.

PubMed

Chattopadhyaya, Surya; Nath, Abhijit; Das, Kalyan Kumar

2013-08-01

Ab initio based multireference singles and doubles configuration interaction (MRDCI) study including spin-orbit coupling is carried out to explore the electronic structure and spectroscopic properties of tellurium monosulfide (TeS) molecule by employing relativistic effective core potentials (RECP) and suitable Gaussian basis sets of the constituent atoms. Potential energy curves correlating with the lowest and second dissociation limit are constructed and spectroscopic constants (T(e), r(e), and ω(e)) of several low-lying bound Λ-S electronic states up to 3.68 eV of energy are computed. The binding energies and electric dipole moments (μ(e)) of the ground and the low-lying excited Λ-S states are also computed. The effects of the spin-orbit coupling on the electronic spectrum of the species are studied in details and compared with the available data. The transition probabilities of some dipole-allowed and spin-forbidden transitions are computed and radiative lifetimes of some excited states at lowest vibrational level are estimated from the transition probability data. Copyright © 2013 Elsevier B.V. All rights reserved.

Numerical simulation of boundary layers. Part 2: Ribbon-induced transition in Blasius flow

NASA Technical Reports Server (NTRS)

Spalart, P.; Yang, K. S.

1986-01-01

The early three-dimensional stages of transition in Blasius boundary layers are studied by numerical solution of the Navier-Stokes equations. A finite-amplitude two-dimensional wave and random low-amplitude three-dimensional disturbances are introduced. Rapid amplification of the three-dimensional components is observed and leads to transition. For intermediate amplitudes of the two-dimensional wave the breakdown is of subharmonic type, and the dominant spanwise wave number increases with the amplitude. For high amplitudes the energy of the fundamental mode is comparable to the energy of the subharmonic mode, but never dominates it; the breakdown is of mixed type. Visualizations, energy histories, and spectra are presented. The sensitivity of the results to various physical and numerical parameters is studied. Agreement with experimental and theoretical results is discussed.

Theoretical potential for low energy consumption phase change memory utilizing electrostatically-induced structural phase transitions in 2D materials

NASA Astrophysics Data System (ADS)

Rehn, Daniel A.; Li, Yao; Pop, Eric; Reed, Evan J.

2018-01-01

Structural phase-change materials are of great importance for applications in information storage devices. Thermally driven structural phase transitions are employed in phase-change memory to achieve lower programming voltages and potentially lower energy consumption than mainstream nonvolatile memory technologies. However, the waste heat generated by such thermal mechanisms is often not optimized, and could present a limiting factor to widespread use. The potential for electrostatically driven structural phase transitions has recently been predicted and subsequently reported in some two-dimensional materials, providing an athermal mechanism to dynamically control properties of these materials in a nonvolatile fashion while achieving potentially lower energy consumption. In this work, we employ DFT-based calculations to make theoretical comparisons of the energy required to drive electrostatically-induced and thermally-induced phase transitions. Determining theoretical limits in monolayer MoTe2 and thin films of Ge2Sb2Te5, we find that the energy consumption per unit volume of the electrostatically driven phase transition in monolayer MoTe2 at room temperature is 9% of the adiabatic lower limit of the thermally driven phase transition in Ge2Sb2Te5. Furthermore, experimentally reported phase change energy consumption of Ge2Sb2Te5 is 100-10,000 times larger than the adiabatic lower limit due to waste heat flow out of the material, leaving the possibility for energy consumption in monolayer MoTe2-based devices to be orders of magnitude smaller than Ge2Sb2Te5-based devices.

The ground and low-lying excited states and feasibility of laser cooling for GaH+ and InH+ cations

NASA Astrophysics Data System (ADS)

Zhang, Qing-Qing; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang

2018-03-01

The potential energy curves and transition dipole moments of 12Σ+ and 12Π states of GaH+ and InH+ cations are performed by employing ab initio calculations. Based on the potential energy curves, the rotational and vibrational energy levels of the two states are obtained by solving the Schrödinger equation of nuclear movement. The spectroscopic parameters are deduced with the obtained rovibrational energy levels. The spin-orbit coupling effect of the 2Π states for both the GaH+ and InH+ cations are also calculated. The feasibility of laser cooling of GaH+ and InH+ cations are examined by using the results of the electronic and spectroscopic properties. The highly diagonal Franck-Condon factors and appropriate radiative lifetimes are determined by using the potential energy curves and transition dipole moments for the 2Π1/2, 3/2 ↔ 12Σ+ transitions. The results indicate that the 2Π1/2, 3/2 ↔ 12Σ+ transitions of both GaH+ and InH+ cations are appropriate for the close cycle transition of laser cooling. The optical scheme of the laser cooling is constructed for the GaH+ and InH+ cations.

Author Correction: Implications of net energy-return-on-investment for a low-carbon energy transition

NASA Astrophysics Data System (ADS)

King, Lewis C.; van den Bergh, Jeroen C. J. M.

2018-04-01

In the version of this Analysis originally published, the value of the pessimistic EROI for the geothermal energy source in Table 1 was incorrectly given as 14:1; it should have read 9:1. This has now been corrected in all versions of the Analysis.

Transition Dipole Moments and Transition Probabilities of the CN Radical

NASA Astrophysics Data System (ADS)

Yin, Yuan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

2018-04-01

This paper studies the transition probabilities of electric dipole transitions between 10 low-lying states of the CN radical. These states are X2Σ+, A2Π, B2Σ+, a4Σ+, b4Π, 14Σ‑, 24Π, 14Δ, 16Σ+, and 16Π. The potential energy curves are calculated using the CASSCF method, which is followed by the icMRCI approach with the Davidson correction. The transition dipole moments between different states are calculated. To improve the accuracy of potential energy curves, core–valence correlation and scalar relativistic corrections, as well as the extrapolation of potential energies to the complete basis set limit are included. The Franck–Condon factors and Einstein coefficients of emissions are calculated. The radiative lifetimes are determined for the vibrational levels of the A2Π, B2Σ+, b4Π, 14Σ‑, 24Π, 14Δ, and 16Π states. According to the transition probabilities and radiative lifetimes, some guidelines for detecting these states spectroscopically are proposed. The spin–orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The splitting energy in the A2Π state is determined to be 50.99 cm‑1, which compares well with the experimental ones. The potential energy curves, transition dipole moments, spectroscopic parameters, and transition probabilities reported in this paper can be considered to be very reliable. The results obtained here can be used as guidelines for detecting these transitions, in particular those that have not been measured in previous experiments or have not been observed in the Sun, comets, stellar atmospheres, dark interstellar clouds, and diffuse interstellar clouds.

Skills for a Low-Carbon Europe: The Role of VET in a Sustainable Energy Scenario. Synthesis Report. Research Paper No 34

ERIC Educational Resources Information Center

Ranieri, Antonio, Ed.

2013-01-01

This report provides an analysis of the labour market impacts of EU policy interventions designed to support the transition to a job-rich, low-carbon economy. The approach taken is innovative as it combines quantitative (econometric modelling) and qualitative (case study) methods to investigate the expected impact of sustainable energy policies on…

Low-temperature photoluminescence in NixMg1-xO nanocrystals

NASA Astrophysics Data System (ADS)

Churmanov, V. N.; Gruzdev, N. B.; Sokolov, V. I.; Pustovarov, V. A.; Ivanov, V. Yu.; Mironova-Ulmane, N. A.

2015-03-01

A study of the photoluminescence and photoluminescence excitation spectra of NixMg1-xO nanocrystals, at low-temperatures. We examine the processes of concentration quenching and supposed mechanisms of energy migration in NixMg1-xO. It is shown that the edge energies of the charge-transfer transitions in NixMg1-xO (x = 0.008) and NiO are practically identical.

Free-Free Transitions in the Presence of Laser Fields at Very Low Incident Electron Energy

NASA Technical Reports Server (NTRS)

Bhatia, Anand K.; Sinha, Chandana

2009-01-01

We study the free-free transition in electron-hydrogenic systems in ground state in presence of an external laser field at very low incident energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen to be monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser in a nonperturbative manner by choosing a Volkov wave function for it The scattering wave function for the electron is solved numerically by taking into account the effect of the electron exchange, short-range as well as of the long-range interactions to get the S and P wave phase shifts while for the higher angular momentum phase shifts, the exchange approximation has only been considered. We calculate the laser-assisted differential cross sections (LADCS) for the aforesaid free-free transition process for single photon absorption/emission. The laser intensity is chosen to be much less than the atomic field intensity. A strong suppression is noted in the LADCS as compared to the field free (FF) cross sections. Unlike the FF ones, the LADCS exhibit some oscillations having a distinct maximum at a low value of the scattering angle depending on the laser parameters as well as on the incident energies.

Theory of dynamical screening of excitons in monolayer transition-metal dichalcogenides

NASA Astrophysics Data System (ADS)

Dery, Hanan

Exciton optical transitions in transition-metal dichalcogenides offer unique opportunities to study rich many-body physics. Recent experiments in monolayer WSe2 and WS2 have shown that, while the low-temperature absorption and photoluminescence from neutral excitons and three-body complexes is suppressed in the presence of elevated electron densities or strong photoexcitation, new dominant peaks emerge in the low-energy side of the spectrum. I present a theory that elucidates the nature of these optical transitions showing the role of the intervalley Coulomb interaction and ensuing valley plasmons. Considering their signature in the self-energy of electrons from the top spin-split conduction valleys leads to the emergence of a correlation-induced virtual state in the band gap. This phenomenon sheds light on the origin of the luminescence in monolayer WSe2 and WS2 in the presence of pronounced many-body interactions. I will also present numerical results of the absorption spectrum calculated from the two-particle Dyson Equation of the pair Green's function. Inclusion of dynamical screening in the potential is imperative to correctly describe the physics of excitons in gated structures. Department of Energy under Contract No. DE-SC0014349, the National Science Foundation under Contract No. DMR-1503601, and the Defense Threat Reduction Agency under Contract No. HDTRA1-13-1-0013.

Accurate potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of 21 low-lying states of the CO+ cation

NASA Astrophysics Data System (ADS)

Xing, Wei; Shi, Deheng; Zhang, Jicai; Sun, Jinfeng; Zhu, Zunlue

2018-05-01

This paper calculates the potential energy curves of 21 Λ-S and 42 Ω states, which arise from the first two dissociation asymptotes of the CO+ cation. The calculations are conducted using the complete active space self-consistent field method, which is followed by the valence internally contracted multireference configuration interaction approach with the Davidson correction. To improve the reliability and accuracy of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of potential energies to the complete basis set limit are taken into account. The spectroscopic parameters and vibrational levels are determined. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is evaluated. To better study the transition probabilities, the transition dipole moments are computed. The Franck-Condon factors and Einstein coefficients of some emissions are calculated. The radiative lifetimes are determined for a number of vibrational levels of several states. The transitions between different Λ-S states are evaluated. Spectroscopic routines for observing these states are proposed. The spectroscopic parameters, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very reliable and can be used as guidelines for detecting these states in an appropriate spectroscopy experiment, especially for the states that were very difficult to observe or were not detected in previous experiments.

Metal-Insulator Transition in Nanoparticle Solids: Insights from Kinetic Monte Carlo Simulations

DOE PAGES

Qu, Luman; Vörös, Márton; Zimanyi, Gergely T.

2017-08-01

Progress has been rapid in increasing the efficiency of energy conversion in nanoparticles. However, extraction of the photo-generated charge carriers remains challenging. Encouragingly, the charge mobility has been improved recently by driving nanoparticle (NP) films across the metal-insulator transition (MIT). To simulate MIT in NP films, we developed a hierarchical Kinetic Monte Carlo transport model. Electrons transfer between neighboring NPs via activated hopping when the NP energies differ by more than an overlap energy, but transfer by a non-activated quantum delocalization, if the NP energies are closer than the overlap energy. As the overlap energy increases, emerging percolating clusters supportmore » a metallic transport across the entire film. We simulated the evolution of the temperature-dependent electron mobility. We analyzed our data in terms of two candidate models of the MIT: (a) as a Quantum Critical Transition, signaled by an effective gap going to zero; and (b) as a Quantum Percolation Transition, where a sample-spanning metallic percolation path is formed as the fraction of the hopping bonds in the transport paths is going to zero. We found that the Quantum Percolation Transition theory provides a better description of the MIT. We also observed an anomalously low gap region next to the MIT. We discuss the relevance of our results in the light of recent experimental measurements.« less

Metal-Insulator Transition in Nanoparticle Solids: Insights from Kinetic Monte Carlo Simulations

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

Qu, Luman; Vörös, Márton; Zimanyi, Gergely T.

Progress has been rapid in increasing the efficiency of energy conversion in nanoparticles. However, extraction of the photo-generated charge carriers remains challenging. Encouragingly, the charge mobility has been improved recently by driving nanoparticle (NP) films across the metal-insulator transition (MIT). To simulate MIT in NP films, we developed a hierarchical Kinetic Monte Carlo transport model. Electrons transfer between neighboring NPs via activated hopping when the NP energies differ by more than an overlap energy, but transfer by a non-activated quantum delocalization, if the NP energies are closer than the overlap energy. As the overlap energy increases, emerging percolating clusters supportmore » a metallic transport across the entire film. We simulated the evolution of the temperature-dependent electron mobility. We analyzed our data in terms of two candidate models of the MIT: (a) as a Quantum Critical Transition, signaled by an effective gap going to zero; and (b) as a Quantum Percolation Transition, where a sample-spanning metallic percolation path is formed as the fraction of the hopping bonds in the transport paths is going to zero. We found that the Quantum Percolation Transition theory provides a better description of the MIT. We also observed an anomalously low gap region next to the MIT. We discuss the relevance of our results in the light of recent experimental measurements.« less

Low-energy isovector and isoscalar dipole response in neutron-rich nuclei

NASA Astrophysics Data System (ADS)

Vretenar, D.; Niu, Y. F.; Paar, N.; Meng, J.

2012-04-01

The self-consistent random-phase approximation, based on the framework of relativistic energy density functionals, is employed in the study of isovector and isoscalar dipole response in 68Ni,132Sn, and 208Pb. The evolution of pygmy dipole states (PDSs) in the region of low excitation energies is analyzed as a function of the density dependence of the symmetry energy for a set of relativistic effective interactions. The occurrence of PDSs is predicted in the response to both the isovector and the isoscalar dipole operators, and its strength is enhanced with the increase in the symmetry energy at saturation and the slope of the symmetry energy. In both channels, the PDS exhausts a relatively small fraction of the energy-weighted sum rule but a much larger percentage of the inverse energy-weighted sum rule. For the isovector dipole operator, the reduced transition probability B(E1) of the PDSs is generally small because of pronounced cancellation of neutron and proton partial contributions. The isoscalar-reduced transition amplitude is predominantly determined by neutron particle-hole configurations, most of which add coherently, and this results in a collective response of the PDSs to the isoscalar dipole operator.

Exact Critical Exponents for the Antiferromagnetic Quantum Critical Metal in Two Dimensions

NASA Astrophysics Data System (ADS)

Schlief, Andres; Lunts, Peter; Lee, Sung-Sik

2017-04-01

Unconventional metallic states which do not support well-defined single-particle excitations can arise near quantum phase transitions as strong quantum fluctuations of incipient order parameters prevent electrons from forming coherent quasiparticles. Although antiferromagnetic phase transitions occur commonly in correlated metals, understanding the nature of the strange metal realized at the critical point in layered systems has been hampered by a lack of reliable theoretical methods that take into account strong quantum fluctuations. We present a nonperturbative solution to the low-energy theory for the antiferromagnetic quantum critical metal in two spatial dimensions. Being a strongly coupled theory, it can still be solved reliably in the low-energy limit as quantum fluctuations are organized by a new control parameter that emerges dynamically. We predict the exact critical exponents that govern the universal scaling of physical observables at low temperatures.

Evidence for the dipole nature of the low-energy γ enhancement in Fe 56

DOE PAGES

Larsen, A. C.; Blasi, N.; Bracco, A.; ...

2013-12-11

Here, the γ-ray strength function of 56Fe has been measured from proton-γ coincidences for excitation energies up to ≈11 MeV. The low-energy enhancement in the γ-ray strength function, which was first discovered in the ( 3He,αγ) 56Fe reaction, is confirmed with the (p,p'γ) 56Fe experiment reported here. Angular distributions of the γ rays give for the first time evidence that the enhancement is dominated by dipole transitions.

X-ray Emission from Highly Charged Heavy Ions Studied at Storage Rings

NASA Astrophysics Data System (ADS)

Ma, X.; Stöhlker, Th.; Bosch, F.; Gumberidze, A.; Kozhuharov, C.; Muthig, A.; Mokler, P. H.; Warczak, A.

2003-01-01

Radiative electron capture at low projectile energies is studied via angular differential cross sections for collisions of bare uranium with low-Z target atoms. Our results show that for high-Z systems relativistic effects such as spin-flip transitions show up in an unambiguous fashion which still persist even in the low-energy domain. Moreover, following REC into the 2p3/2 state a strong alignment of this level was observed by measuring the angular distribution of the Lyα1 transition in H-like uranium. Here, an interference between the leading E1 decay channel and the much weaker M2 multipole transition gives rise to a remarkable modified angular distribution of the emitted photons. For the particular case of hydrogen-like uranium the former variance of the experimental data with theoretical findings is removed when this E1/M2 multipole mixing is taken into account. Finally, with respect to atomic structure studies, a very recent experiment will be discussed aiming on a precise determination of the electron-electron QED contribution to the groundstate ionization potential in He-like uranium.

Localized superconductivity in the quantum-critical region of the disorder-driven superconductor-insulator transition in TiN thin films.

PubMed

Baturina, T I; Mironov, A Yu; Vinokur, V M; Baklanov, M R; Strunk, C

2007-12-21

We investigate low-temperature transport properties of thin TiN superconducting films in the vicinity of the disorder-driven superconductor-insulator transition. In a zero magnetic field, we find an extremely sharp separation between superconducting and insulating phases, evidencing a direct superconductor-insulator transition without an intermediate metallic phase. At moderate temperatures, in the insulating films we reveal thermally activated conductivity with the magnetic field-dependent activation energy. At very low temperatures, we observe a zero-conductivity state, which is destroyed at some depinning threshold voltage V{T}. These findings indicate the formation of a distinct collective state of the localized Cooper pairs in the critical region at both sides of the transition.

Experimental studies of fundamental aspects of Auger emission process in Cu(100) and Ag(100)

NASA Astrophysics Data System (ADS)

Joglekar, Prasad Vivek

Auger spectra at the low energies are accompanied by large contributions unrelated to the Auger transition. The Auger unrelated contributions can obscure the Auger peak and affect the quantitative analysis of the materials under investigation. In this dissertation we present a methodology to measure experimentally the Auger unrelated contributions and eliminate it from the Auger spectrum for obtaining an Auger spectrum inherent to the Auger transition. We used Auger Photoelectron Coincidence Spectroscopy (APECS) to obtain the Auger spectrum. APECS measures the Auger spectrum in coincidence with the core energy level and thus discriminating the contributions arising from secondary electrons and electrons arising from the non-Auger transition. Although APECS removes most of the Auger unrelated contributions, it cannot distinguish the contribution which is measured in coincidence with the inelastically scattered valence band electrons emitted at the core energy. To measure this inelastically scattered valence band contribution we did a series of measurements on Ag(100) to study NVV Auger spectrum in coincidence with 4p energy level and Cu(100) to study MVV Auger spectrum in coincidence with 3p energy level. The coincidence detection of the core and Auger-valence electrons was achieved by the two cylindrical mirror analyzers (CMAs). One CMA was fixed over a range of energies in between VB and core energy level while other CMA scanned corresponding low energy electrons from 0 to70eV. The spectrums measured were fit to a parameterized function which was extrapolated to get an estimate of inelastically scattered valence band electrons. The estimated contribution was subtracted for the Ag and Cu APECS spectrum to obtain a spectrum solely due to Auger transition with inelastically scattered Auger electron and multi Auger decay contributions associated with the transition. In the latter part of this dissertation, we propose a theoretical model based on the spectral intensity contributions arising from elastically scattered electrons from the atomic layers and relate it with the data obtained from our experiments to estimate the Auger related contribution.

Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE.

PubMed

Palenik, Mark C; Rodriguez, Jorge H

2014-07-07

Understanding mechanisms of (+)-anti-BPDE detoxification is crucial for combating its mutagenic and potent carcinogenic action. However, energetic-structural correlations of reaction intermediates and transition states during detoxification via hydrolysis are poorly understood. To gain mechanistic insight we have computationally characterized intermediate and transition species associated with spontaneous and general-acid catalyzed hydrolysis of (+)-anti-BPDE. We studied the role of cacodylic acid as a proton donor in the rate limiting step. The computed activation energy (ΔG‡) is in agreement with the experimental value for hydrolysis in a sodium cacodylate buffer. Both types of, spontaneous and acid catalyzed, BPDE hydrolysis can proceed through low-entropy hydrogen bonded intermediates prior to formation of transition states whose energies determine reaction activation barriers and rates.

Novel Δ J = 1 Sequence in Ge 78 : Possible Evidence for Triaxiality

DOE PAGES

Forney, A. M.; Walters, W. B.; Chiara, C. J.; ...

2018-05-22

Here, a sequence of low-energy levels in 78 32Ge 46 has been identified with spins and parity of 2 +, 3 +, 4 +, 5 +, and 6 +. Decays within this band proceed strictly through ΔJ=1 transitions, unlike similar sequences in neighboring Ge and Se nuclei. Above the 2+ level, members of this sequence do not decay into the ground-state band. Moreover, the energy staggering of this sequence has the phase that would be expected for a γ-rigid structure. The energies and branching ratios of many of the levels are described well by shell-model calculations. However, the calculated reducedmore » transition probabilities for the ΔJ=2 in-band transitions imply that they should have been observed, in contradiction with the experiment. Within the calculations of Davydov, Filippov, and Rostovsky for rigid-triaxial rotors with γ=30°, there are sequences of higher-spin levels connected by strong ΔJ=1 transitions which decay in the same manner as those observed experimentally, yet are calculated at too high an excitation energy.« less

A novel ΔJ = 1 sequence in 78Ge: possible evidence for triaxiality

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

Forney, A. M.; Walters, W. B.; Chiara, C. J.

2018-02-20

A sequence of low-energy levels inmore » $$78\\atop{32}$$Ge 46 has been identi ed with spins and parity of 2 +, 3 +, 4 +, 5 +, and 6 +. Decays within this band proceed strictly through ΔJ = 1 transitions, unlike similar sequences in neighboring Ge and Se nuclei. Above the 2 + level, members of this sequence do not decay into the ground-state band. Moreover, the energy staggering of this sequence has the phase that would be expected for a γ-rigid structure. The energies and branching ratios of many of the levels are described well by shell-model calculations. However, the calculated reduced transition probabilities for the ΔJ = 2 in-band transitions imply that they should have been observed, in contradiction with the experiment. Lastly, within the calculations of Davydov, Filippov, and Rostovsky for rigid-triaxial rotors with γ = 30°, there are sequences of higher-spin levels connected by strong ΔJ = 1 transitions which decay in the same manner as those observed experimentally, yet calculated at too high an excitation energy.« less

Novel Δ J = 1 Sequence in Ge 78 : Possible Evidence for Triaxiality

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

Forney, A. M.; Walters, W. B.; Chiara, C. J.

Here, a sequence of low-energy levels in 78 32Ge 46 has been identified with spins and parity of 2 +, 3 +, 4 +, 5 +, and 6 +. Decays within this band proceed strictly through ΔJ=1 transitions, unlike similar sequences in neighboring Ge and Se nuclei. Above the 2+ level, members of this sequence do not decay into the ground-state band. Moreover, the energy staggering of this sequence has the phase that would be expected for a γ-rigid structure. The energies and branching ratios of many of the levels are described well by shell-model calculations. However, the calculated reducedmore » transition probabilities for the ΔJ=2 in-band transitions imply that they should have been observed, in contradiction with the experiment. Within the calculations of Davydov, Filippov, and Rostovsky for rigid-triaxial rotors with γ=30°, there are sequences of higher-spin levels connected by strong ΔJ=1 transitions which decay in the same manner as those observed experimentally, yet are calculated at too high an excitation energy.« less

Low-temperature structure transition in hexagonal LuFeO3

NASA Astrophysics Data System (ADS)

Xu, Xiaoshan; Wang, Wenbin; Wang, Xiao; Zhu, Leyi; Kim, Jong-Woo; Ryan, Phillip; Keavney, David; Ward, Thomas; Shen, Jian; Cheng, Xuemei

2014-03-01

The structural change of h-LuFeO3 films at low temperature has been studied using x-ray diffraction and x-ray absorption experiments. The results are analyzed using the displacements of three phonon modes that are related to the P63/mmc to P63cm structural transition. The data indicate that the in-plane motion of the Fe and apex oxygen are responsible for the observed anomaly in both x-ray absorption and diffraction experiments. This subtle structural transition may be an origin of the low temperature magnetic phase transition at TR=130 K. Research supported by US DOE, Office of Basic Energy Sciences, Materials Science and Engineering Division. Work at BMC is supported by NSF Career award (DMR 1053854). Work at ANL is supported by US-DOE, Office of Science, BES (No. DE-AC02-06CH11357).

Analogous Gamow-Teller and M1 Transitions in Tz = ±½ Mirror Nuclei and in Tz = ±1, 0 Triplet Nuclei relevant to Low-energy Super GT state

NASA Astrophysics Data System (ADS)

Fujita, Yoshitaka; Fujita, Hirohiko; Tanumura, Yusuke

2018-05-01

Nuclei have spin- and isospin-degrees of freedom. Therefore, Gamow-Teller (GT) transitions caused by the στ operator (spin-isospin operator) are unique tools for the studies of nuclear structure as well as nuclear interactions. They can be studied in β decays as well as charge-exchange (CE) reactions. Similarly, M1 γ decays are mainly caused by the στ operator. Combined studies of these transitions caused by Weak, Strong, and Electro-Magnetic interactions provide us a deeper understanding of nuclear spin-isospin-type transitions. We first compare the strengths of analogous GT and M1 transitions in the A = 27, Tz = ±½ mirror nuclei 27Al and 27Si. The comparison is extended to the Tz = ±1, 0 nuclei. The strength of GT transition from the ground state (g.s.) of 42Ca to the 0.611 MeV first Jπ = 1+ state in 42Sc is compared with that of the analogous M1 transition from the 0.611 MeV state to the T = 1, 0+ g.s. (isobaric analog state: IAS) in 42Sc. The 0.611 MeV state has the property of Low-energy Super GT (LeSGT) state, because it carries the main part of the GT strength of all available transitions from the g.s. of 42Ca (and 42Ti) to the Jπ = 1+ GT states in 42Sc.

Low-temperature elastic properties of YbSbPt probed by ultrasound measurements

NASA Astrophysics Data System (ADS)

Nakanishi, Y.; Takahashi, S.; Ohyama, R.; Hasegawa, J.; Nakamura, M.; Suzuki, H.; Yoshizawa, M.

2018-03-01

The elastic properties of a single crystal of the half-Heusler compound YbSbPt have been investigated by means of the ultrasonic measurement. In particular, careful measurements of the temperature (T) dependent elastic constant C 11(T) was performed in the vicinity of its phase transition point near T N of 0.5 K. A clear step-like anomaly accompanied by spin-density-wave type antiferromagnetic (AFM) phase transition was found in the C 11(T) curve. The low-temperature magnetic phase diagram is proposed on the basis of the results. The phase diagram consists of, at least two main distinct phases: a low-field and high-field regime with a transition field of approximately 0.6 T at zero field. We discuss the low-temperature elastic property based on analysis of Landau-type free energy.

Band structure effects in the energy loss of low-energy protons and deuterons in thin films of Pt

NASA Astrophysics Data System (ADS)

Celedón, C. E.; Sánchez, E. A.; Salazar Alarcón, L.; Guimpel, J.; Cortés, A.; Vargas, P.; Arista, N. R.

2015-10-01

We have investigated experimentally and by computer simulations the energy-loss and angular distribution of low energy (E < 10 keV) protons and deuterons transmitted through thin polycrystalline platinum films. The experimental results show significant deviations from the expected velocity dependence of the stopping power in the range of very low energies with respect to the predictions of the Density Functional Theory for a jellium model. This behavior is similar to those observed in other transition metals such as Cu, Ag and Au, but different from the linear dependence recently observed in another transition metal, Pd, which belongs to the same Group of Pt in the Periodic Table. These differences are analyzed in term of the properties of the electronic bands corresponding to Pt and Pd, represented in terms of the corresponding density of states. The present experiments include also a detailed study of the angular dependence of the energy loss and the angular distributions of transmitted protons and deuterons. The results are compared with computer simulations based on the Monte Carlo method and with a theoretical model that evaluates the contributions of elastic collisions, path length effects in the inelastic energy losses, and the effects of the foil roughness. The results of the analysis obtained from these various approaches provide a consistent and comprehensive description of the experimental findings.

Food transitions in last 50 years and related environmental implications

NASA Astrophysics Data System (ADS)

Pradhan, P.; Reusser, D. E.; Kropp, J. P.

2012-04-01

Food production is an important driver for global change processes such as land use change and green-house-gas emissions. We analyzed a global, long term data set on food consumption per country to identify typical patterns of diets for the last 50 years. From changes in these patterns, we derived food transitions on a global scale. Subsequently we assessed the environmental consequences from green-house-gas (GHG) emission and anthropogenic inputs. More specifically, we applied Self Organizing Maps (SOM) to identify the dietary patterns based on supply of 12 food groups from FAOSTAT dataset for a period 1961-2007. Using the data on energy output/input ratio for crop production and agricultural emission, we estimated fossil energy and GHG emission associated with the diets. We found 16 typical consumption patterns consisting of high, moderate, low and lowest calorie supply with varied food compositions. The high calorie diets are associated with a higher supply of cereals, animal-products, vegetable-oils and sugar-sweeteners featuring a total supply greater than 2800 kcal/cap/day. During the last 50 years, we observed food transitions from lower calories diets to higher calories diets. On the one hand, food transition towards affluent diet, sometime with shortcuts, occurred in developing countries. On the other hand, developed countries increased consumption of fruits and vegetables. Some of the developing countries are also stagnated in the low consumption level during the last 50 years. The high calorie diets also embed higher fossil energy (1800-3500 kcal/cap/day) and are associated with higher GHG emissions (3.7-6.1 kg CO2 eq/cap/day). However, their non-CO2 GHG emission intensities per kilo calorie of food are relatively low. Changes in dietary patterns are a part of the global change processes. Identification of past transitions is way to predict possible future transitions. This in turn supports policy processes and negotiations in the fields of climate change, water management and development goals.

Potential energy landscape of the apparent first-order phase transition between low-density and high-density amorphous ice.

PubMed

Giovambattista, Nicolas; Sciortino, Francesco; Starr, Francis W; Poole, Peter H

2016-12-14

The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics to describe supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) at different temperatures. We employ the ST2 water model for which the LDA-HDA transformations are remarkably sharp, similar to what is observed in experiments, and reminiscent of a first-order phase transition. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that low-density liquid (LDL) configurations are located in the same megabasin as LDA, and that high-density liquid (HDL) configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid is different from the path followed by the amorphous solid. At higher pressure, we also study the liquid-to-ice-VII first-order phase transition, and find that the behavior of the PEL properties across this transition is qualitatively similar to the changes found during the LDA-HDA transformation. This similarity supports the interpretation that the LDA-HDA transformation is a first-order phase transition between out-of-equilibrium states. Finally, we compare the PEL properties explored during the LDA-HDA transformations in ST2 water with those reported previously for SPC/E water, for which the LDA-HDA transformations are rather smooth. This comparison illuminates the previous work showing that, at accessible computer times scales, a liquid-liquid phase transition occurs in the case of ST2 water, but not for SPC/E water.

Potential energy landscape of the apparent first-order phase transition between low-density and high-density amorphous ice

NASA Astrophysics Data System (ADS)

Giovambattista, Nicolas; Sciortino, Francesco; Starr, Francis W.; Poole, Peter H.

2016-12-01

The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics to describe supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) at different temperatures. We employ the ST2 water model for which the LDA-HDA transformations are remarkably sharp, similar to what is observed in experiments, and reminiscent of a first-order phase transition. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that low-density liquid (LDL) configurations are located in the same megabasin as LDA, and that high-density liquid (HDL) configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid is different from the path followed by the amorphous solid. At higher pressure, we also study the liquid-to-ice-VII first-order phase transition, and find that the behavior of the PEL properties across this transition is qualitatively similar to the changes found during the LDA-HDA transformation. This similarity supports the interpretation that the LDA-HDA transformation is a first-order phase transition between out-of-equilibrium states. Finally, we compare the PEL properties explored during the LDA-HDA transformations in ST2 water with those reported previously for SPC/E water, for which the LDA-HDA transformations are rather smooth. This comparison illuminates the previous work showing that, at accessible computer times scales, a liquid-liquid phase transition occurs in the case of ST2 water, but not for SPC/E water.

Ionization equilibrium and radiative energy loss rates for C, N, and O ions in low-density plasmas

NASA Technical Reports Server (NTRS)

Jacobs, V. L.; Davis, J.; Rogerson, J. E.; Blaha, M.

1978-01-01

The results of calculations of the ionization equilibrium and radiative energy loss rates for C, N and O ions in low-density plasmas are presented for electron temperatures in the range 10,000-10,000,000 K. The ionization structure is determined by using the steady-state corona model, in which electron impact ionization from the ground states is balanced by direct radiative and dielectronic recombination. With an improved theory, detailed calculations are carried out for the dielectronic recombination rates in which account is taken of all radiative and autoionization processes involving a single-electron electric-dipole transition of the recombining ion. The radiative energy loss processes considered are electron-impact excitation of resonance line emission, direct radiative recombination, dielectronic recombination, and electron-ion bremsstrahlung. For all three elements, resonance line emission resulting from 2s-2p transitions produces a broad maximum in the energy loss rate near 100,000 K.

Structure and screening in molecular and metallic hydrogen at high pressure

NASA Technical Reports Server (NTRS)

Wood, D. M.; Ashcroft, N. W.

1981-01-01

A variational wavefunction is used to express the (spin restricted) Hartree-Fock energy as reciprocal lattice sums for static lattice FCC monatomic hydrogen and diatomic Pa3 molecular hydrogen. In the monatomic phase the hydrogenic orbital range closely parallels the inverse Thomas-Fermi wavevector; the corresponding energy E has a minimum of -0.929 Ryd/electron at r sub s = 1.67. For the diatomic phase E(r sub s) is similar, but the constituent energies, screening, and bond length reflect a qualitative change in the nature of the solid at r sub s = 2.8. This change is interpreted in terms of a transition from protons as structural units (at high density) to weakly interacting models (at low density). Insensitivity of the total energy to a rapid fall in the bond length suggests association with the rotational transition where the rapid molecular orientations characteristic of high pressures disappear and the molecules rotate freely at low pressure.

Chiral phase transition from string theory.

PubMed

Parnachev, Andrei; Sahakyan, David A

2006-09-15

The low energy dynamics of a certain D-brane configuration in string theory is described at weak t'Hooft coupling by a nonlocal version of the Nambu-Jona-Lasinio model. We study this system at finite temperature and strong t'Hooft coupling, using the string theory dual. We show that for sufficiently low temperatures chiral symmetry is broken, while for temperatures larger then the critical value, it gets restored. We compute the latent heat and observe that the phase transition is of the first order.

Revealing Extremely Low Energy Amplitude Modes in the Charge-Density-Wave Compound LaAgSb_{2}.

PubMed

Chen, R Y; Zhang, S J; Zhang, M Y; Dong, T; Wang, N L

2017-03-10

Using infrared spectroscopy and ultrafast pump probe measurement, we have studied the two charge-density-wave (CDW) instabilities in the layered compound LaAgSb_{2}. The development of CDW energy gaps was clearly observed by optical spectroscopy, which removed most of the free carrier spectral weight. More interestingly, our time-resolved measurements revealed two coherent oscillations that softened by approaching the two phase transition temperatures, respectively. We addressed that these two oscillations come from the amplitude modes of CDW collective excitations, the surprisingly low energies (0.12 THz and 0.34 THz for the higher and lower temperature ones, respectively) of which are associated with the extremely small nesting wave vectors. Additionally, the amplitude and relaxation time of photoinduced reflectivity of LaAgSb_{2} single crystals stayed unchanged across the CDW phase transitions, which is quite rare and deserves further investigation.

Reexamining the role of the ( n , γ f ) process in the low-energy fission of U 235 and Pu 239

DOE PAGES

Lynn, J. E.; Talou, P.; Bouland, O.

2018-06-01

In this paper, themore » $$(n,{\\gamma}f)$$ process is reviewed in light of modern nuclear reaction calculations in both slow and fast neutron-induced fission reactions on $$^{235}\\mathrm{U}$$ and $$^{239}\\mathrm{Pu}$$. Observed fluctuations of the average prompt fission neutron multiplicity and average total $${\\gamma}$$-ray energy below 100-eV incident neutron energy are interpreted in this framework. The surprisingly large contribution of the $M1$ transitions to the prefission $${\\gamma}$$-ray spectrum of $$^{239}\\mathrm{Pu}$$ is explained by the dominant fission probabilities of $${0}^{+}$$ and $${2}^{+}$$ transition states, which can only be accessed from compound nucleus states formed by the interaction of $s$-wave neutrons with the target nucleus in its ground state, and decaying through $M1$ transitions. The impact of an additional low-lying $M1$ scissors mode in the photon strength function is analyzed. We review experimental evidence for fission fragment mass and kinetic-energy fluctuations in the resonance region and their importance in the interpretation of experimental data on prompt neutron data in this region. In conclusion, calculations are extended to the fast energy range where $$(n,{\\gamma}f)$$ corrections can account for up to 3% of the total fission cross section and about 20% of the capture cross section.« less

Reexamining the role of the ( n , γ f ) process in the low-energy fission of U 235 and Pu 239

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

Lynn, J. E.; Talou, P.; Bouland, O.

In this paper, themore » $$(n,{\\gamma}f)$$ process is reviewed in light of modern nuclear reaction calculations in both slow and fast neutron-induced fission reactions on $$^{235}\\mathrm{U}$$ and $$^{239}\\mathrm{Pu}$$. Observed fluctuations of the average prompt fission neutron multiplicity and average total $${\\gamma}$$-ray energy below 100-eV incident neutron energy are interpreted in this framework. The surprisingly large contribution of the $M1$ transitions to the prefission $${\\gamma}$$-ray spectrum of $$^{239}\\mathrm{Pu}$$ is explained by the dominant fission probabilities of $${0}^{+}$$ and $${2}^{+}$$ transition states, which can only be accessed from compound nucleus states formed by the interaction of $s$-wave neutrons with the target nucleus in its ground state, and decaying through $M1$ transitions. The impact of an additional low-lying $M1$ scissors mode in the photon strength function is analyzed. We review experimental evidence for fission fragment mass and kinetic-energy fluctuations in the resonance region and their importance in the interpretation of experimental data on prompt neutron data in this region. In conclusion, calculations are extended to the fast energy range where $$(n,{\\gamma}f)$$ corrections can account for up to 3% of the total fission cross section and about 20% of the capture cross section.« less

Exciton size and binding energy limitations in one-dimensional organic materials

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

Kraner, S., E-mail: stefan.kraner@iapp.de; Koerner, C.; Leo, K.

2015-12-28

In current organic photovoltaic devices, the loss in energy caused by the charge transfer step necessary for exciton dissociation leads to a low open circuit voltage, being one of the main reasons for rather low power conversion efficiencies. A possible approach to avoid these losses is to tune the exciton binding energy to a value of the order of thermal energy, which would lead to free charges upon absorption of a photon, and therefore increase the power conversion efficiency towards the Shockley-Queisser limit. We determine the size of the excitons for different organic molecules and polymers by time dependent densitymore » functional theory calculations. For optically relevant transitions, the exciton size saturates around 0.7 nm for one-dimensional molecules with a size longer than about 4 nm. For the ladder-type polymer poly(benzimidazobenzophenanthroline), we obtain an exciton binding energy of about 0.3 eV, serving as a lower limit of the exciton binding energy for the organic materials investigated. Furthermore, we show that charge transfer transitions increase the exciton size and thus identify possible routes towards a further decrease of the exciton binding energy.« less

Optical conductivity of alpha-Mn

NASA Technical Reports Server (NTRS)

Scoles, K. J.; Christy, R. W.

1982-01-01

The optical constants were measured at room temperature in the photon-energy range 0.6 to 6.5 eV on evaporated thin films. Evaporation conditions were chosen that gave the alpha-Mn crystal structure with reasonably large grains. The optical conductivity was separated into intraband and interband contributions by fitting to the Drude formula at low energies. The results are anomalous in comparison to other 3d transition metals. The free-electron lifetime is exceptionally sort (in agreement with the large dc resistivity of Mn), and the interband transitions seem unusually weak at the lower energies. Possible explanations related to the complicated crystal structure of alpha-Mn are discussed.

Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source

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

Chen, Lin X.; Shelby, Megan L.; Lestrange, Patrick J.

2016-01-01

This report will describe our recent studies of transition metal complex structural dynamics on the fs and ps time scales using an X-ray free electron laser source, Linac Coherent Light Source (LCLS). Ultrafast XANES spectra at the Ni K-edge of nickel(II) tetramesitylporphyrin (NiTMP) were successfully measured for optically excited state at a timescale from 100 fs to 50 ps, providing insight into its sub-ps electronic and structural relaxation processes. Importantly, a transient reduced state Ni(I) (π, 3dx2-y2) electronic state is captured through the interpretation of a short-lived excited state absorption on the low-energy shoulder of the edge, which is aidedmore » by the computation of X-ray transitions for postulated excited electronic states. The observed and computed inner shell to valence orbital transition energies demonstrate and quantify the influence of electronic configuration on specific metal orbital energies. A strong influence of the valence orbital occupation on the inner shell orbital energies indicates that one should not use the transition energy from 1s to other orbitals to draw conclusions about the d-orbital energies. For photocatalysis, a transient electronic configuration could influence d-orbital energies up to a few eV and any attempt to steer the reaction pathway should account for this to ensure that external energies can be used optimally in driving desirable processes. NiTMP structural evolution and the influence of the porphyrin macrocycle conformation on relaxation kinetics can be likewise inferred from this study.« less

Exciton Resonances in Novel Silicon Carbide Polymers

NASA Astrophysics Data System (ADS)

Burggraf, Larry; Duan, Xiaofeng

2015-05-01

A revolutionary technology transformation from electronics to excitionics for faster signal processing and computing will be advantaged by coherent exciton transfer at room temperature. The key feature required of exciton components for this technology is efficient and coherent transfer of long-lived excitons. We report theoretical investigations of optical properties of SiC materials having potential for high-temperature excitonics. Using Car-Parinello simulated annealing and DFT we identified low-energy SiC molecular structures. The closo-Si12C12 isomer, the most stable 12-12 isomer below 1100 C, has potential to make self-assembled chains and 2-D nanostructures to construct exciton components. Using TDDFT, we calculated the optical properties of the isomer as well as oligomers and 2-D crystal formed from the isomer as the monomer unit. This molecule has large optical oscillator strength in the visible. Its high-energy and low-energy transitions (1.15 eV and 2.56 eV) are nearly pure one-electron silicon-to-carbon transitions, while an intermediate energy transition (1.28 eV) is a nearly pure carbon-to-silicon one-electron charge transfer. These results are useful to describe resonant, coherent transfer of dark excitons in the nanostructures. Research supported by the Air Force Office of Scientific Research.

European transition to a low carbon electricity system using a mix of variable renewable energies: carbon saving trajectories as functions of production and storage capacity.

NASA Astrophysics Data System (ADS)

Francois, Baptiste; Creutin, Jean-Dominique

2016-04-01

Today, most of the produced energy is generated from fossil energy sources (i.e. coal, petroleum). As a result, the energy sector is still the main source of greenhouse gas in the atmosphere. For limiting greenhouse gas emission, a transition from fossil to renewable energy is required, increasing gradually the fraction energy coming from variable renewable energy (i.e. solar power, wind power and run-of-the river hydropower, hereafter denoted as VRE). VRE penetration, i.e. the percentage of demand satisfied by variable renewables assuming no storage capacity, is hampered by their variable and un-controllable features. Many studies show that combining different VRE over space smoothes their variability and increases their global penetration by a better match of demand fluctuations. When the demand is not fully supplied by the VRE generation, backup generation is required from stored energy (mostly from dams) or fossil sources, the latter being associated with high greenhouse gas emission. Thus the VRE penetration is a direct indicator of carbon savings and basically depends on the VRE installed capacity, its mix features, and on the installed storage capacity. In this study we analyze the European transition to a low carbon electricity system. Over a selection of representative regions we analyze carbon saving trajectories as functions of VRE production and storage capacities for different scenarios mixing one to three VRE with non-renewables. We show substantial differences between trajectories when the mix of sources is far from the local optimums, when the storage capacity evolves. We bring new elements of reflection about the effect of transport grid features from local independent systems to a European "copper plate". This work is part of the FP7 project COMPLEX (Knowledge based climate mitigation systems for a low carbon economy; Project FP7-ENV-2012 number: 308601; http://www.complex.ac.uk/).

Funding pathways to a low-carbon transition

NASA Astrophysics Data System (ADS)

Foulds, Chris; Christensen, Toke Haunstrup

2016-07-01

The framing of funding programmes can sustain existing ways of conceptualizing particular problems, as well as create new ones. Yet, without more prominent roles for social sciences and humanities, the techno-economic conceptualization of energy consumers could hinder long-term low-carbon aspirations.

Thermal Expansion of Ferromagnetic Superconductors:. Possible Application to UGe2

NASA Astrophysics Data System (ADS)

Hatayama, Nobukuni; Konno, Rikio

2011-03-01

We investigate the temperature dependence of thermal expansion of the ferromagnetic triplet superconductors and their thermal expansion coefficients below the superconducting transition temperature of a majority spin conduction band. The free energy of the ferromagnetic superconductors derived by Linder et al. is used. The superconducting gaps in the A2 phase of 3He and with a node in UGe2 are considered. By applying Takahashi's method to the free energy, i.e. by taking into account the volume dependence of the free energy explicitly, the temperature dependence of the thermal expansion and the thermal expansion coefficients is studied below the superconducting transition temperature of the majority spin conduction band. We find that we have anomalies of the thermal expansion in the vicinity of the superconducting transition temperatures and that we have divergence of the thermal expansion coefficients are divergent at the superconducting transition temperatures. The Grüneisen's relation between the temperature dependence of the thermal expansion coefficients and the temperature dependence of the specific heat at low temperatures is satisfied.

Thermal Expansion of Ferromagnetic Superconductors:. Possible Application to UGe2

NASA Astrophysics Data System (ADS)

Hatayama, Nobukuni; Konno, Rikio

We investigate the temperature dependence of thermal expansion of the ferromagnetic triplet superconductors and their thermal expansion coefficients below the superconducting transition temperature of a majority spin conduction band. The free energy of the ferromagnetic superconductors derived by Linder et al. is used. The superconducting gaps in the A2 phase of 3He and with a node in UGe2 are considered. By applying Takahashi's method to the free energy, i.e. by taking into account the volume dependence of the free energy explicitly, the temperature dependence of the thermal expansion and the thermal expansion coefficients is studied below the superconducting transition temperature of the majority spin conduction band. We find that we have anomalies of the thermal expansion in the vicinity of the superconducting transition temperatures and that we have divergence of the thermal expansion coefficients are divergent at the superconducting transition temperatures. The Grüneisen's relation between the temperature dependence of the thermal expansion coefficients and the temperature dependence of the specific heat at low temperatures is satisfied.

Coherent Behavior and the Bound State of Water and K+ Imply Another Model of Bioenergetics: Negative Entropy Instead of High-energy Bonds

PubMed Central

Jaeken, Laurent; Vasilievich Matveev, Vladimir

2012-01-01

Observations of coherent cellular behavior cannot be integrated into widely accepted membrane (pump) theory (MT) and its steady state energetics because of the thermal noise of assumed ordinary cell water and freely soluble cytoplasmic K+. However, Ling disproved MT and proposed an alternative based on coherence, showing that rest (R) and action (A) are two different phases of protoplasm with different energy levels. The R-state is a coherent metastable low-entropy state as water and K+ are bound to unfolded proteins. The A-state is the higher-entropy state because water and K+ are free. The R-to-A phase transition is regarded as a mechanism to release energy for biological work, replacing the classical concept of high-energy bonds. Subsequent inactivation during the endergonic A-to-R phase transition needs an input of metabolic energy to restore the low entropy R-state. Matveev’s native aggregation hypothesis allows to integrate the energetic details of globular proteins into this view. PMID:23264833

Characteristics of signals originating near the lithium-diffused N+ contact of high purity germanium p-type point contact detectors

DOE PAGES

Aguayo, E.; Amman, M.; Avignone, F. T.; ...

2012-11-09

A study of signals originating near the lithium-diffused n+ contact of p-type point contact (PPC) high purity germanium detectors (HPGe) is presented. The transition region between the active germanium and the fully dead layer of the n+ contact is examined. Energy depositions in this transition region are shown to result in partial charge collection. This provides a mechanism for events with a well defined energy to contribute to the continuum of the energy spectrum at lower energies. A novel technique to quantify the contribution from this source of background is introduced. Furthermore, experiments that operate germanium detectors with a verymore » low energy threshold may benefit from the methods presented herein.« less

Energy spectra of plasma sheet ions and electrons from about 50 eV/e to about 1 MeV during plamsa temperature transitions

NASA Technical Reports Server (NTRS)

Christon, S. P.; Mitchell, D. G.; Williams, D. J.; Frank, L. A.; Huang, C. Y.; Eastman, T. E.

1988-01-01

ISEE-1 charged-particle measurements obtained during eight plasma temperature transitions (PTTs) in 1978-1979 are compiled in tables and graphs and analyzed in detail, comparing the ion and electron differential energy spectra with the predictions of theoretical models. PTTs are defined as approximately 1-h periods of low bulk plasma velocity and steadily increasing or decreasing thermal energy. A Maxwellian distribution is found to be inadequate in describing the PTT energy spectra, but velocity-exponential and kappa distributions are both successful, the latter especially at higher energies. The power-law index kappa varies from PTT to PTT, but the high-energy spectral index and overall shape of the distribution remain constant during a PTT; both spatial and temporal effects are observed.

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.

Accurate high-throughput structure mapping and prediction with transition metal ion FRET

PubMed Central

Yu, Xiaozhen; Wu, Xiongwu; Bermejo, Guillermo A.; Brooks, Bernard R.; Taraska, Justin W.

2013-01-01

Mapping the landscape of a protein’s conformational space is essential to understanding its functions and regulation. The limitations of many structural methods have made this process challenging for most proteins. Here, we report that transition metal ion FRET (tmFRET) can be used in a rapid, highly parallel screen, to determine distances from multiple locations within a protein at extremely low concentrations. The distances generated through this screen for the protein Maltose Binding Protein (MBP) match distances from the crystal structure to within a few angstroms. Furthermore, energy transfer accurately detects structural changes during ligand binding. Finally, fluorescence-derived distances can be used to guide molecular simulations to find low energy states. Our results open the door to rapid, accurate mapping and prediction of protein structures at low concentrations, in large complex systems, and in living cells. PMID:23273426

[Research on carbon reduction potential of electric vehicles for low-carbon transportation and its influencing factors].

PubMed

Shi, Xiao-Qing; Li, Xiao-Nuo; Yang, Jian-Xin

2013-01-01

Transportation is the key industry of urban energy consumption and carbon emissions. The transformation of conventional gasoline vehicles to new energy vehicles is an important initiative to realize the goal of developing low-carbon city through energy saving and emissions reduction, while electric vehicles (EV) will play an important role in this transition due to their advantage in energy saving and lower carbon emissions. After reviewing the existing researches on energy saving and emissions reduction of electric vehicles, this paper analyzed the factors affecting carbon emissions reduction. Combining with electric vehicles promotion program in Beijing, the paper analyzed carbon emissions and reduction potential of electric vehicles in six scenarios using the optimized energy consumption related carbon emissions model from the perspective of fuel life cycle. The scenarios included power energy structure, fuel type (energy consumption per 100 km), car type (CO2 emission factor of fuel), urban traffic conditions (speed), coal-power technologies and battery type (weight, energy efficiency). The results showed that the optimized model was able to estimate carbon emissions caused by fuel consumption more reasonably; electric vehicles had an obvious restrictive carbon reduction potential with the fluctuation of 57%-81.2% in the analysis of six influencing factors, while power energy structure and coal-power technologies play decisive roles in life-cycle carbon emissions of electric vehicles with the reduction potential of 78.1% and 81.2%, respectively. Finally, some optimized measures were proposed to reduce transport energy consumption and carbon emissions during electric vehicles promotion including improving energy structure and coal technology, popularizing energy saving technologies and electric vehicles, accelerating the battery R&D and so on. The research provides scientific basis and methods for the policy development for the transition of new energy vehicles in low-carbon transport.

Low-to-High Confinement Transition Mediated by Turbulence Radial Wave Number Spectral Shift in a Fusion Plasma.

PubMed

Xu, G S; Wan, B N; Wang, H Q; Guo, H Y; Naulin, V; Rasmussen, J Juul; Nielsen, A H; Wu, X Q; Yan, N; Chen, L; Shao, L M; Chen, R; Wang, L; Zhang, W

2016-03-04

A new model for the low-to-high (L-H) confinement transition has been developed based on a new paradigm for turbulence suppression by velocity shear [G. M. Staebler et al., Phys. Rev. Lett. 110, 055003 (2013)]. The model indicates that the L-H transition can be mediated by a shift in the radial wave number spectrum of turbulence, as evidenced here, for the first time, by the direct observation of a turbulence radial wave number spectral shift and turbulence structure tilting prior to the L-H transition at tokamak edge by direct probing. This new mechanism does not require a pretransition overshoot in the turbulent Reynolds stress, shunting turbulence energy to zonal flows for turbulence suppression as demonstrated in the experiment.

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

Park, Jaehong; Reid, Obadiah G.; Blackburn, Jeffrey L.

The strong quantum confinement and low dielectric screening impart single-walled carbon nanotubes with exciton-binding energies substantially exceeding kBT at room temperature. Despite these large binding energies, reported photoluminescence quantum yields are typically low and some studies suggest that photoexcitation of carbon nanotube excitonic transitions can produce free charge carriers. Here we report the direct measurement of long-lived free-carrier generation in chirality-pure, single-walled carbon nanotubes in a low dielectric solvent. Time-resolved microwave conductivity enables contactless and quantitative measurement of the real and imaginary photoconductance of individually suspended nanotubes. We found that the conditions of the microwave conductivity measurement allow us tomore » avoid the complications of most previous measurements of nanotube free-carrier generation, including tube–tube/tube–electrode contact, dielectric screening by nearby excitons and many-body interactions. At low photon fluence (approximately 0.05 excitons per μm length of tubes), we directly observe free carriers on excitation of the first and second carbon nanotube exciton transitions.« less

Photoinduced Spontaneous Free-Carrier Generation in Semiconducting Single-Walled Carbon Nanotubes

DOE PAGES

Park, Jaehong; Reid, Obadiah G.; Blackburn, Jeffrey L.; ...

2015-11-04

The strong quantum confinement and low dielectric screening impart single-walled carbon nanotubes with exciton-binding energies substantially exceeding kBT at room temperature. Despite these large binding energies, reported photoluminescence quantum yields are typically low and some studies suggest that photoexcitation of carbon nanotube excitonic transitions can produce free charge carriers. Here we report the direct measurement of long-lived free-carrier generation in chirality-pure, single-walled carbon nanotubes in a low dielectric solvent. Time-resolved microwave conductivity enables contactless and quantitative measurement of the real and imaginary photoconductance of individually suspended nanotubes. We found that the conditions of the microwave conductivity measurement allow us tomore » avoid the complications of most previous measurements of nanotube free-carrier generation, including tube–tube/tube–electrode contact, dielectric screening by nearby excitons and many-body interactions. At low photon fluence (approximately 0.05 excitons per μm length of tubes), we directly observe free carriers on excitation of the first and second carbon nanotube exciton transitions.« less

Structural phase transition and phonon instability in Cu 12Sb 4S 13

DOE PAGES

May, Andrew F.; Delaire, Olivier A.; Niedziela, Jennifer L.; ...

2016-02-08

In this study, a structural phase transition has been discovered in the synthetic tetrahedrite Cu 12Sb 4S 13 at approximately 88 K. Upon cooling, the material transforms from its known cubic symmetry to a tetragonal unit cell that is characterized by an in-plane ordering that leads to a doubling of the unit cell volume. Specific heat capacity measurements demonstrate a hysteresis of more than two degrees in the associated anomaly. A similar hysteresis was observed in powder x-ray diffraction measurements, which also indicate a coexistence of the two phases, and together these results suggest a first-order transition. This structural transitionmore » coincides with a recently-reported metal-insulator transition, and the structural instability is related to the very low thermal conductivity κ in these materials. Inelastic neutron scattering was used to measure the phonon density of states in Cu 12Sb 4S 13 and Cu 10Zn 2Sb 4S 13, both of which possess a localized, low-energy phonon mode associated with strongly anharmonic copper displacements that suppress κ. In Cu 12Sb 4S 13, signatures of the phase transition are observed in the temperature dependence of the localized mode, which disappears at the structural transition. In contrast, in the cubic Zn-doped material, the mode is at slightly higher-energy but observable for all temperatures, though it softens upon cooling.« less

Positron annihilation induced Auger electron spectroscopy

NASA Technical Reports Server (NTRS)

Weiss, Alex; Koymen, A. R.; Mehl, David; Jensen, K. O.; Lei, Chun; Lee, K. H.

1990-01-01

Recently, Weiss et al. have demonstrated that it is possible to excite Auger transitions by annihilating core electrons using a low energy (less than 30eV) beam of positrons. This mechanism makes possible a new electron spectroscopy, Positron annihilation induced Auger Electron Spectroscopy (PAES). The probability of exciting an Auger transition is proportional to the overlap of the positron wavefunction with atomic core levels. Since the Auger electron energy provides a signature of the atomic species making the transition, PAES makes it possible to determine the overlap of the positron wavefunction with a particular element. PAES may therefore provide a means of detecting positron-atom complexes. Measurements of PAES intensities from clean and adsorbate covered Cu surfaces are presented which indicate that approx. 5 percent of positrons injected into CU at 25eV produce core annihilations that result in Auger transitions.

Development of Low-Carbon, Copper-Strengthened HSLA Steel Plate for Naval Ship Construction

DTIC Science & Technology

1990-06-01

steel plate microstructures, 2% nital etch . ...................................................... 13 2. Charpy V-notch impact energy transition for...met a minimum yield strength requirement of 80 ksi yield strength through 3/4 inch gage, had high Charpy V-notch impact energy at low tempera- tures...tempered HSLA line-pipe steels, which typically could not meet the minimum Charpy V-notch impact toughness requirement of 35 ft-lb at -1 200 F. In 1984

Control of the Speed of a Light-Induced Spin Transition through Mesoscale Core-Shell Architecture.

PubMed

Felts, Ashley C; Slimani, Ahmed; Cain, John M; Andrus, Matthew J; Ahir, Akhil R; Abboud, Khalil A; Meisel, Mark W; Boukheddaden, Kamel; Talham, Daniel R

2018-05-02

The rate of the light-induced spin transition in a coordination polymer network solid dramatically increases when included as the core in mesoscale core-shell particles. A series of photomagnetic coordination polymer core-shell heterostructures, based on the light-switchable Rb a Co b [Fe(CN) 6 ] c · mH 2 O (RbCoFe-PBA) as core with the isostructural K j Ni k [Cr(CN) 6 ] l · nH 2 O (KNiCr-PBA) as shell, are studied using temperature-dependent powder X-ray diffraction and SQUID magnetometry. The core RbCoFe-PBA exhibits a charge transfer-induced spin transition (CTIST), which can be thermally and optically induced. When coupled to the shell, the rate of the optically induced transition from low spin to high spin increases. Isothermal relaxation from the optically induced high spin state of the core back to the low spin state and activation energies associated with the transition between these states were measured. The presence of a shell decreases the activation energy, which is associated with the elastic properties of the core. Numerical simulations using an electro-elastic model for the spin transition in core-shell particles supports the findings, demonstrating how coupling of the core to the shell changes the elastic properties of the system. The ability to tune the rate of optically induced magnetic and structural phase transitions through control of mesoscale architecture presents a new approach to the development of photoswitchable materials with tailored properties.

Homogeneous Catalysis by Transition Metal Compounds.

ERIC Educational Resources Information Center

Mawby, Roger

1988-01-01

Examines four processes involving homogeneous catalysis which highlight the contrast between the simplicity of the overall reaction and the complexity of the catalytic cycle. Describes how catalysts provide circuitous routes in which all energy barriers are relatively low rather than lowering the activation energy for a single step reaction.…

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

Hartstein, M.; Toews, W. H.; Hsu, Y. -T.

The search for a Fermi surface in the absence of a conventional Fermi liquid has thus far yielded very few potential candidates. Among promising materials are spin-frustrated Mott insulators near the insulator–metal transition, where theory predicts a Fermi surface associated with neutral low-energy excitations. In this paper, we reveal another route to experimentally realize a Fermi surface in the absence of a Fermi liquid by the experimental study of a Kondo insulator SmB 6 positioned close to the insulator–metal transition. We present experimental signatures down to low temperatures (<<1 K) associated with a Fermi surface in the bulk, including amore » sizeable linear specific heat coefficient, and on the application of a finite magnetic field, bulk magnetic quantum oscillations, finite quantum oscillatory entropy, and substantial enhancement in thermal conductivity well below the charge gap energy scale. Finally, the weight of evidence indicates that despite an extreme instance of Fermi liquid breakdown in Kondo insulating SmB 6, a Fermi surface arises from novel itinerant low-energy excitations that couple to magnetic fields, but not weak DC electric fields.« less

Low energy probes of PeV scale sfermions

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

Altmannshofer, Wolfgang; Harnik, Roni; Zupan, Jure

2013-11-27

We derive bounds on squark and slepton masses in mini-split supersymmetry scenario using low energy experiments. In this setup gauginos are at the TeV scale, while sfermions are heavier by a loop factor. We cover the most sensitive low energy probes including electric dipole moments (EDMs), meson oscillations and charged lepton flavor violation (LFV) transitions. A leading log resummation of the large logs of gluino to sfermion mass ratio is performed. A sensitivity to PeV squark masses is obtained at present from kaon mixing measurements. A number of observables, including neutron EDMs, mu->e transitions and charmed meson mixing, will startmore » probing sfermion masses in the 100 TeV-1000 TeV range with the projected improvements in the experimental sensitivities. We also discuss the implications of our results for a variety of models that address the flavor hierarchy of quarks and leptons. We find that EDM searches will be a robust probe of models in which fermion masses are generated radiatively, while LFV searches remain sensitive to simple-texture based flavor models.« less

Fermi surface in the absence of a Fermi liquid in the Kondo insulator SmB6

NASA Astrophysics Data System (ADS)

Hartstein, M.; Toews, W. H.; Hsu, Y.-T.; Zeng, B.; Chen, X.; Hatnean, M. Ciomaga; Zhang, Q. R.; Nakamura, S.; Padgett, A. S.; Rodway-Gant, G.; Berk, J.; Kingston, M. K.; Zhang, G. H.; Chan, M. K.; Yamashita, S.; Sakakibara, T.; Takano, Y.; Park, J.-H.; Balicas, L.; Harrison, N.; Shitsevalova, N.; Balakrishnan, G.; Lonzarich, G. G.; Hill, R. W.; Sutherland, M.; Sebastian, Suchitra E.

2018-02-01

The search for a Fermi surface in the absence of a conventional Fermi liquid has thus far yielded very few potential candidates. Among promising materials are spin-frustrated Mott insulators near the insulator-metal transition, where theory predicts a Fermi surface associated with neutral low-energy excitations. Here we reveal another route to experimentally realize a Fermi surface in the absence of a Fermi liquid by the experimental study of a Kondo insulator SmB6 positioned close to the insulator-metal transition. We present experimental signatures down to low temperatures (<<1 K) associated with a Fermi surface in the bulk, including a sizeable linear specific heat coefficient, and on the application of a finite magnetic field, bulk magnetic quantum oscillations, finite quantum oscillatory entropy, and substantial enhancement in thermal conductivity well below the charge gap energy scale. Thus, the weight of evidence indicates that despite an extreme instance of Fermi liquid breakdown in Kondo insulating SmB6, a Fermi surface arises from novel itinerant low-energy excitations that couple to magnetic fields, but not weak DC electric fields.

Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra.

PubMed

Zheng, Lianjun; Polizzi, Nicholas F; Dave, Adarsh R; Migliore, Agostino; Beratan, David N

2016-03-24

The effectiveness of solar energy capture and conversion materials derives from their ability to absorb light and to transform the excitation energy into energy stored in free carriers or chemical bonds. The Thomas-Reiche-Kuhn (TRK) sum rule mandates that the integrated (electronic) oscillator strength of an absorber equals the total number of electrons in the structure. Typical molecular chromophores place only about 1% of their oscillator strength in the UV-vis window, so individual chromophores operate at about 1% of their theoretical limit. We explore the distribution of oscillator strength as a function of excitation energy to understand this circumstance. To this aim, we use familiar independent-electron model Hamiltonians as well as first-principles electronic structure methods. While model Hamiltonians capture the qualitative electronic spectra associated with π electron chromophores, these Hamiltonians mistakenly focus the oscillator strength in the fewest low-energy transitions. Advanced electronic structure methods, in contrast, spread the oscillator strength over a very wide excitation energy range, including transitions to Rydberg and continuum states, consistent with experiment. Our analysis rationalizes the low oscillator strength in the UV-vis spectral region in molecules, a step toward the goal of oscillator strength manipulation and focusing.

Theory and X-ray Absorption Spectroscopy for Aluminum Coordination Complexes – Al K-Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes.

PubMed

Altman, Alison B; Pemmaraju, C D; Camp, Clément; Arnold, John; Minasian, Stefan G; Prendergast, David; Shuh, David K; Tyliszczak, Tolek

2015-08-19

Polarized aluminum K-edge X-ray absorption near edge structure (XANES) spectroscopy and first-principles calculations were used to probe electronic structure in a series of (BDI)Al, (BDI)AlX2, and (BDI)AlR2 coordination compounds (X = F, Cl, I; R = H, Me; BDI = 2,6-diisopropylphenyl-β-diketiminate). Spectral interpretations were guided by examination of the calculated transition energies and polarization-dependent oscillator strengths, which agreed well with the XANES spectroscopy measurements. Pre-edge features were assigned to transitions associated with the Al 3p orbitals involved in metal-ligand bonding. Qualitative trends in Al 1s core energy and valence orbital occupation were established through a systematic comparison of excited states derived from Al 3p orbitals with similar symmetries in a molecular orbital framework. These trends suggested that the higher transition energies observed for (BDI)AlX2 systems with more electronegative X(1-) ligands could be ascribed to a decrease in electron density around the aluminum atom, which causes an increase in the attractive potential of the Al nucleus and concomitant increase in the binding energy of the Al 1s core orbitals. For (BDI)Al and (BDI)AlH2 the experimental Al K-edge XANES spectra and spectra calculated using the eXcited electron and Core-Hole (XCH) approach had nearly identical energies for transitions to final state orbitals of similar composition and symmetry. These results implied that the charge distributions about the aluminum atoms in (BDI)Al and (BDI)AlH2 are similar relative to the (BDI)AlX2 and (BDI)AlMe2 compounds, despite having different formal oxidation states of +1 and +3, respectively. However, (BDI)Al was unique in that it exhibited a low-energy feature that was attributed to transitions into a low-lying p-orbital of b1 symmetry that is localized on Al and orthogonal to the (BDI)Al plane. The presence of this low-energy unoccupied molecular orbital on electron-rich (BDI)Al distinguishes its valence electronic structure from that of the formally trivalent compounds (BDI)AlX2 and (BDI)AlR2. The work shows that Al K-edge XANES spectroscopy can be used to provide valuable insight into electronic structure and reactivity relationships for main-group coordination compounds.

Excitation of lowest electronic states of thymine by slow electrons

NASA Astrophysics Data System (ADS)

Chernyshova, I. V.; Kontros, E. J.; Markush, P. P.; Shpenik, O. B.

2013-11-01

Excitation of lowest electronic states of the thymine molecules in the gas phase is studied by elec- tron energy loss spectroscopy. In addition to dipole-allowed transitions to singlet states, transitions to the lowest triplet states were observed. The low-energy features of the spectrum at 3.66 and 4.61 eV are identified with the excitation of the first triplet states 13 A' (π → π*) and 13 A″ ( n → π*). The higher-lying features at 4.96, 5.75, 6.17, and 7.35 eV are assigned mainly to the excitation of the π → π* transitions to the singlet states of the molecule. The excitation dynamics of the lowest states is studied. It is found that the first triplet state 13 A'(π → π*) is most efficiently excited at a residual energy close to zero, while the singlet 21 A'(π → π*) state is excited with almost identical efficiency at different residual energies.

Potential energy surface of cyclooctatetraene

NASA Astrophysics Data System (ADS)

Andrés, José L.; Castaño, Obis; Morreale, Antonio; Palmeiro, Raul; Gomperts, Roberto

1998-01-01

We present a theoretical study of the cyclooctatetraene (COT) molecule. Seven COT structures are located on the singlet ground state potential energy surface. Four of them, which present D2d (tub), Cs (bicyclo[4.2.0]octa-2,4,7-triene or BOT), C2h (chair) and D4 (crown) symmetries are stable species, and the other three are transition state structures showing Cs, D4h, and D8h symmetry. We discuss the symmetry of wave functions for these stationary points. Geometries, energies, and harmonic vibrational frequencies of these structures, and energy gaps between singlet-triplet states and low-lying singlets are presented. For the planar D4h and D8h structures, Jahn-Teller and tunneling effects have also been discussed. Ring inversion, bond shifting and valence isomerization reactive channels from the tub COT conformer are discussed from the point of view of the corresponding transition state structures. Where possible, in order to lend support to this theoretical information comparisons with recent transition state spectroscopy data are made.

Theoretical study of metal noble-gas positive ions

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.

1989-01-01

Theoretical calculations have been performed to determine the spectroscopic constant for the ground and selected low-lying electronic states of the transition-metal noble-gas ions Var(+), FeAr(+), CoAr(+), CuHe(+), CuAr(+), and CuKr(+). Analogous calculations have been performed for the ground states of the alkali noble-gas ions LiAr(+), LiKr(+), NaAr(+), and KAr(+) and the alkaline-earth noble-gas ion MgAr(+) to contrast the difference in binding energies between the simple and transition-metal noble-gas ions. The binding energies increase with increasing polarizability of the noble-gas ions, as expected for a charge-induced dipole bonding mechanism. It is found that the spectroscopic constants of the X 1Sigma(+) states of the alkali noble-gas ions are well described at the self-consistent field level. In contrast, the binding energies of the transition-metal noble-gas ions are substantially increased by electron correlation.

Facile synthesis of nanostructured transition metal oxides as electrodes for Li-ion batteries

NASA Astrophysics Data System (ADS)

Opra, Denis P.; Gnedenkov, Sergey V.; Sokolov, Alexander A.; Minaev, Alexander N.; Kuryavyi, Valery G.; Sinebryukhov, Sergey L.

2017-09-01

At all times, energy storage is one of the greatest scientific challenge. Recently, Li-ion batteries are under special attention due to high working voltage, long cycle life, low self-discharge, reliability, no-memory effect. However, commercial LIBs usage in medium- and large-scale energy storage are limited by the capacity of lithiated metal oxide cathode and unsafety of graphite anode at high-rate charge. In this way, new electrode materials with higher electrochemical performance should be designed to satisfy a requirement in both energy and power. As it known, nanostructured transition metal oxides are promising electrode materials because of their elevated specific capacity and high potential vs. Li/Li+. In this work, the perspective of an original facile technique of pulsed high-voltage plasma discharge in synthesis of nanostructured transition metal oxides as electrodes for lithium-ion batteries has been demonstrated.

Examination of the first excited state of 4He as a potential breathing mode

NASA Astrophysics Data System (ADS)

Bacca, Sonia; Barnea, Nir; Leidemann, Winfried; Orlandini, Giuseppina

2015-02-01

The isoscalar monopole excitation of 4He is studied within a few-body ab initio approach. We consider the transition density to the low-lying and narrow 0+ resonance, as well as various sum rules and the strength energy distribution itself at different momentum transfers q . Realistic nuclear forces of chiral and phenomenological nature are employed. Various indications for a collective breathing mode are found: (i) the specific shape of the transition density, (ii) the high degree of exhaustion of the non-energy-weighted sum rule at low q , and (iii) the complete dominance of the resonance peak in the excitation spectrum. For the incompressibility K of the α particle, two different definitions give two rather small values (22 and 36 MeV).

Solid-solid collapse transition in a two dimensional model molecular system.

PubMed

Singh, Rakesh S; Bagchi, Biman

2013-11-21

Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different energy and length scales involved in molecular systems, often mediated through a solvent. In this work we employ Monte-Carlo simulation to study the collapse transition in a model molecular system interacting via both isotropic as well as anisotropic interactions having different length and energy scales. The model we use is known as Mercedes-Benz (MB), which, for a specific set of parameters, sustains two solid phases: honeycomb and oblique. In order to study the temperature induced collapse transition, we start with a metastable honeycomb solid and induce transition by increasing temperature. High density oblique solid so formed has two characteristic length scales corresponding to isotropic and anisotropic parts of interaction potential. Contrary to the common belief and classical nucleation theory, interestingly, we find linear strip-like nucleating clusters having significantly different order and average coordination number than the bulk stable phase. In the early stage of growth, the cluster grows as a linear strip, followed by branched and ring-like strips. The geometry of growing cluster is a consequence of the delicate balance between two types of interactions, which enables the dominance of stabilizing energy over destabilizing surface energy. The nucleus of stable oblique phase is wetted by intermediate order particles, which minimizes the surface free energy. In the case of pressure induced transition at low temperature the collapsed state is a disordered solid. The disordered solid phase has diverse local quasi-stable structures along with oblique-solid like domains.

Solid-solid collapse transition in a two dimensional model molecular system

NASA Astrophysics Data System (ADS)

Singh, Rakesh S.; Bagchi, Biman

2013-11-01

Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different energy and length scales involved in molecular systems, often mediated through a solvent. In this work we employ Monte-Carlo simulation to study the collapse transition in a model molecular system interacting via both isotropic as well as anisotropic interactions having different length and energy scales. The model we use is known as Mercedes-Benz (MB), which, for a specific set of parameters, sustains two solid phases: honeycomb and oblique. In order to study the temperature induced collapse transition, we start with a metastable honeycomb solid and induce transition by increasing temperature. High density oblique solid so formed has two characteristic length scales corresponding to isotropic and anisotropic parts of interaction potential. Contrary to the common belief and classical nucleation theory, interestingly, we find linear strip-like nucleating clusters having significantly different order and average coordination number than the bulk stable phase. In the early stage of growth, the cluster grows as a linear strip, followed by branched and ring-like strips. The geometry of growing cluster is a consequence of the delicate balance between two types of interactions, which enables the dominance of stabilizing energy over destabilizing surface energy. The nucleus of stable oblique phase is wetted by intermediate order particles, which minimizes the surface free energy. In the case of pressure induced transition at low temperature the collapsed state is a disordered solid. The disordered solid phase has diverse local quasi-stable structures along with oblique-solid like domains.

The low-energy, charge-transfer excited states of 4-amino-4-prime-nitrodiphenyl sulfide

NASA Technical Reports Server (NTRS)

O'Connor, Donald B.; Scott, Gary W.; Tran, Kim; Coulter, Daniel R.; Miskowski, Vincent M.; Stiegman, Albert E.; Wnek, Gary E.

1992-01-01

Absorption and emission spectra of 4-amino-4-prime-nitrodiphenyl sulfide in polar and nonpolar solvents were used to characterize and assign the low-energy excited states of the molecule. Fluorescence-excitation anisotropy spectra and fluorescence quantum yields were also used to characterize the photophysics of these states. The lowest-energy fluorescent singlet state was determined to be an intramolecular charge transfer (ICT) state involving transfer of a full electron charge from the amino to the nitro group yielding a dipole moment of about 50 D. A low-energy, intense absorption band is assigned as a transition to a different ICT state involving a partial electron charge transfer from sulfur to the nitro group.

Positive parity states and some electromagnetic transition properties of even-odd europium isotopes

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

Yazar, Harun Resit, E-mail: yazar@nevsehir.edu.tr

2013-06-15

The positive-parity low-spin states of even-odd Europium isotopes ({sup 151-155}Eu) were studied within the framework of the interacting boson-fermion model. The calculated positive low-spin state energy spectra of the odd Eu isotope were found to agree quite well with the experimental data. The B(E2) values were also calculated and it was found that the calculated positive-parity low-spin state energy spectra of the odd-A Eu isotopes agree quite well with the experimental data.

The Effect of Disorder on the Free-Energy for the Random Walk Pinning Model: Smoothing of the Phase Transition and Low Temperature Asymptotics

NASA Astrophysics Data System (ADS)

Berger, Quentin; Lacoin, Hubert

2011-01-01

We consider the continuous time version of the Random Walk Pinning Model (RWPM), studied in (Berger and Toninelli (Electron. J. Probab., to appear) and Birkner and Sun (Ann. Inst. Henri Poincaré Probab. Stat. 46:414-441, 2010; arXiv:0912.1663). Given a fixed realization of a random walk Y on ℤ d with jump rate ρ (that plays the role of the random medium), we modify the law of a random walk X on ℤ d with jump rate 1 by reweighting the paths, giving an energy reward proportional to the intersection time Lt(X,Y)=int0t {1}_{Xs=Ys} {d}s: the weight of the path under the new measure is exp ( βL t ( X, Y)), β∈ℝ. As β increases, the system exhibits a delocalization/localization transition: there is a critical value β c , such that if β> β c the two walks stick together for almost-all Y realizations. A natural question is that of disorder relevance, that is whether the quenched and annealed systems have the same behavior. In this paper we investigate how the disorder modifies the shape of the free energy curve: (1) We prove that, in dimension d≥3, the presence of disorder makes the phase transition at least of second order. This, in dimension d≥4, contrasts with the fact that the phase transition of the annealed system is of first order. (2) In any dimension, we prove that disorder modifies the low temperature asymptotic of the free energy.

THE PHYSICS OF ELEMENTARY PARTICLES AND FIELDS: Neutrino Oscillation Induced by Chiral Phase Transition

NASA Astrophysics Data System (ADS)

Mu, Cheng-Fu; Sun, Gao-Feng; Zhuang, Peng-Fei

2009-03-01

Electric charge neutrality provides a relationship between chiral dynamics and neutrino propagation in compact stars. Due to the sudden drop of the electron density at thefirst-order chiral phase transition, the oscillation for low energy neutrinos is significant and can be regarded as a signature of chiral symmetry restoration in the core of compact stars.

Technologies for deposition of transition metal oxide thin films: application as functional layers in “Smart windows” and photocatalytic systems

NASA Astrophysics Data System (ADS)

Gesheva, K.; Ivanova, T.; Bodurov, G.; Szilágyi, I. M.; Justh, N.; Kéri, O.; Boyadjiev, S.; Nagy, D.; Aleksandrova, M.

2016-02-01

“Smart windows” are envisaged for future low-energy, high-efficient architectural buildings, as well as for the car industry. By switching from coloured to fully bleached state, these windows regulate the energy of solar flux entering the interior. Functional layers in these devices are the transition metals oxides. The materials (transitional metal oxides) used in smart windows can be also applied as photoelectrodes in water splitting photocells for hydrogen production or as photocatalytic materials for self-cleaning surfaces, waste water treatment and pollution removal. Solar energy utilization is recently in the main scope of numerous world research laboratories and energy organizations, working on protection against conventional fuel exhaustion. The paper presents results from research on transition metal oxide thin films, fabricated by different methods - atomic layer deposition, atmospheric pressure chemical vapour deposition, physical vapour deposition, and wet chemical methods, suitable for flowthrough production process. The lower price of the chemical deposition processes is especially important when the method is related to large-scale glazing applications. Conclusions are derived about which processes are recently considered as most prospective, related to electrochromic materials and devices manufacturing.

Characterization of the low-temperature properties of a simplified protein model

NASA Astrophysics Data System (ADS)

Hagmann, Johannes-Geert; Nakagawa, Naoko; Peyrard, Michel

2014-01-01

Prompted by results that showed that a simple protein model, the frustrated Gō model, appears to exhibit a transition reminiscent of the protein dynamical transition, we examine the validity of this model to describe the low-temperature properties of proteins. First, we examine equilibrium fluctuations. We calculate its incoherent neutron-scattering structure factor and show that it can be well described by a theory using the one-phonon approximation. By performing an inherent structure analysis, we assess the transitions among energy states at low temperatures. Then, we examine nonequilibrium fluctuations after a sudden cooling of the protein. We investigate the violation of the fluctuation-dissipation theorem in order to analyze the protein glass transition. We find that the effective temperature of the quenched protein deviates from the temperature of the thermostat, however it relaxes towards the actual temperature with an Arrhenius behavior as the waiting time increases. These results of the equilibrium and nonequilibrium studies converge to the conclusion that the apparent dynamical transition of this coarse-grained model cannot be attributed to a glassy behavior.

Direct measurement of the low temperature spin state transitions in La1-xSrxCoO3 (0.05 < x < 0.3)

NASA Astrophysics Data System (ADS)

Gulec, A.; Klie, R. F.

2014-12-01

Sr-doped LaCoO3 has a complex magnetic phase diagram, which is believed to be directly correlated to changes in the crystal structure and ordering of the Co3+ spin states. In this work, we study the low temperature Co3+-ion spin state transitions in Sr-doped LaCoO3 around the critical doping concentration where a metal to insulator transition has been observed using electron energy-loss spectroscopy of the O K-edge combined with the Co L-edge fine structure. We measure the local spin state of the Co3+-ions and we demonstrate that the Co3+ spin-state transition only occurs in La0.95Sr0.05CoO3 single-crystal materials in the temperature range accessible by LN2 in-situ cooling, while no structural symmetry change is observed. The presence of this low-temperature spin-state transition in La1-xSrxCoO3 (x < 0.17) has been proposed as the origin of the percolative magnetic ordering in doped LaCoO3.

Predictions of Separated and Transitional Boundary Layers Under Low-Pressure Turbine Airfoil Conditions Using an Intermittency Transport Equation

NASA Technical Reports Server (NTRS)

Suzen, Y. Bora; Huang, P. G.; Hultgren, Lennart S.; Ashpis, David E.

2001-01-01

A new transport equation for the intermittency factor was proposed to predict separated and transitional boundary layers under low-pressure turbine airfoil conditions. The intermittent behavior of the transitional flows is taken into account and incorporated into computations by modifying the eddy viscosity, mu(sub t), with the intermittency factor, gamma. Turbulent quantities are predicted by using Menter's two-equation turbulence model (SST). The intermittency factor is obtained from a transport equation model, which not only can reproduce the experimentally observed streamwise variation of the intermittency in the transition zone, but also can provide a realistic cross-stream variation of the intermittency profile. In this paper, the intermittency model is used to predict a recent separated and transitional boundary layer experiment under low pressure turbine airfoil conditions. The experiment provides detailed measurements of velocity, turbulent kinetic energy and intermittency profiles for a number of Reynolds numbers and freestream turbulent intensity conditions and is suitable for validation purposes. Detailed comparisons of computational results with experimental data are presented and good agreements between the experiments and predictions are obtained.

Predictions of Separated and Transitional Boundary Layers Under Low-Pressure Turbine Airfoil Conditions Using an Intermittency Transport Equation

NASA Technical Reports Server (NTRS)

Suzen, Y. B.; Huang, P. G.; Hultgren, Lennart S.; Ashpis, David E.

2003-01-01

A new transport equation for the intermittency factor was proposed to predict separated and transitional boundary layers under low-pressure turbine airfoil conditions. The intermittent behavior of the transitional flows is taken into account and incorporated into computations by modifying the eddy viscosity, t , with the intermittency factor, y. Turbulent quantities are predicted by using Menter s two-equation turbulence model (SST). The intermittency factor is obtained from a transport equation model, which not only can reproduce the experimentally observed streamwise variation of the intermittency in the transition zone, but also can provide a realistic cross-stream variation of the intermittency profile. In this paper, the intermittency model is used to predict a recent separated and transitional boundary layer experiment under low pressure turbine airfoil conditions. The experiment provides detailed measurements of velocity, turbulent kinetic energy and intermittency profiles for a number of Reynolds numbers and freestream turbulent intensity conditions and is suitable for validation purposes. Detailed comparisons of computational results with experimental data are presented and good agreements between the experiments and predictions are obtained.

Complex Critical Exponents for Percolation Transitions in Josephson-Junction Arrays, Antiferromagnets, and Interacting Bosons

NASA Astrophysics Data System (ADS)

Fernandes, Rafael M.; Schmalian, Jörg

2011-02-01

We show that the critical behavior of the XY quantum-rotor model undergoing a percolation transition is dramatically affected by its topological Berry phase 2πρ. In particular, for irrational ρ, its low-energy excitations emerge as spinless fermions with fractal spectrum. As a result, critical properties not captured by the usual Ginzburg-Landau-Wilson description of phase transitions arise, such as complex critical exponents, log-periodic oscillations and dynamically broken scale invariance.

Results of a Direct Search Using Synchrotron Radiation for the Low-Energy 229Th Nuclear Isomeric Transition

NASA Astrophysics Data System (ADS)

Jeet, Justin; Schneider, Christian; Sullivan, Scott T.; Rellergert, Wade G.; Mirzadeh, Saed; Cassanho, A.; Jenssen, H. P.; Tkalya, Eugene V.; Hudson, Eric R.

2015-06-01

We report the results of a direct search for the 229Th (Iπ=3 /2+←5 /2+ ) nuclear isomeric transition, performed by exposing 229Th -doped LiSrAlF6 crystals to tunable vacuum-ultraviolet synchrotron radiation and observing any resulting fluorescence. We also use existing nuclear physics data to establish a range of possible transition strengths for the isomeric transition. We find no evidence for the thorium nuclear transition between 7.3 eV and 8.8 eV with transition lifetime (1-2) s ≲τ ≲(2000 - 5600 ) s . This measurement excludes roughly half of the favored transition search area and can be used to direct future searches.

Results of a Direct Search Using Synchrotron Radiation for the Low-Energy Th 229 Nuclear Isomeric Transition

DOE PAGES

Jeet, Justin; Schneider, Christian; Sullivan, Scott T.; ...

2015-06-23

We report the results of a direct search for the 229Tn (I π = 3/2 + ← 5/2 +) nuclear isomeric transition, performed by exposing 229Tn-doped LiSrAlF 6 crystals to tunable vacuum-ultraviolet synchrotron radiation and observing any resulting fluorescence. We also use existing nuclear physics data to establish a range of possible transition strengths for the isomeric transition. We find no evidence for the thorium nuclear transition between 7.3 eV and 8.8 eV with transition lifetime (1–2) s≲τ≲ (2000-5600) s. Lastly, this measurement excludes roughly half of the favored transition search area and can be used to direct future searches.

Results of a Direct Search Using Synchrotron Radiation for the Low-Energy (229)Th Nuclear Isomeric Transition.

PubMed

Jeet, Justin; Schneider, Christian; Sullivan, Scott T; Rellergert, Wade G; Mirzadeh, Saed; Cassanho, A; Jenssen, H P; Tkalya, Eugene V; Hudson, Eric R

2015-06-26

We report the results of a direct search for the (229)Th (I(π)=3/2(+)←5/2(+)) nuclear isomeric transition, performed by exposing (229)Th-doped LiSrAlF(6) crystals to tunable vacuum-ultraviolet synchrotron radiation and observing any resulting fluorescence. We also use existing nuclear physics data to establish a range of possible transition strengths for the isomeric transition. We find no evidence for the thorium nuclear transition between 7.3 eV and 8.8 eV with transition lifetime (1-2) s≲τ≲(2000-5600)  s. This measurement excludes roughly half of the favored transition search area and can be used to direct future searches.

Strontium cobaltite oxygen sponge catalyst and methods of use

DOEpatents

Lee, Ho Nyung; Jeen, Hyoungjeen; Choi, Woo Seok; Biegalski, Michael; Folkman, Chad M.; Tung, I-Cheng; Fong, Dillon D.; Freeland, John W.; Shin, Dongwon; Ohta, Hiromichi; Chisholm, Matthew F.

2017-01-24

Rapid, reversible redox activity may be accomplished at significantly reduced temperatures, as low as about 200.degree. C., from epitaxially stabilized, oxygen vacancy ordered SrCoO.sub.2.5 and thermodynamically unfavorable perovskite SrCoO.sub.3-.delta.. The fast, low temperature redox activity in SrCoO.sub.3-.delta. may be attributed to a small Gibbs free energy difference between the two topotactic phases. Epitaxially stabilized thin films of strontium cobaltite provide a catalyst adapted to rapidly transition between oxidation states at substantially low temperatures. Methods of transitioning a strontium cobaltite catalyst from a first oxidation state to a second oxidation state are described.

Unraveling energy conversion modeling in the intrinsic persistent upconverted luminescence of solids: a study of native point defects in antiferromagnetic Er2O3.

PubMed

Huang, Bolong

2016-05-11

We investigated the mechanism of the intrinsic persistent luminescence of Er2O3 in the A-type lattice based on first-principles calculations. We found that the native point defects were engaged in mutual subtle interactions in the form of chemical reactions between different charge states. The release of energy related to lattice distortion facilitates the conversion of energy for electrons to be transported between the valence band and the trap levels or even between the deep trap levels so as to generate persistent luminescence. The defect transitions that take place along the zero-phonon line release energy to enable optical transitions, with the exact amount of negative effective correlation energy determined by the lattice distortions. Our calculations on the thermodynamic transition levels confirm that both the visible and NIR experimentally observed intrinsic persistent luminescence (phosphor or afterglow) are related to the thermodynamic transition levels of oxygen-related defects, and the thermodynamic transition levels within different charge states for these defects are independent of the chemical potentials of the given species. Lattice distortion defects such as anion Frenkel (a-Fr) pair defects play an important role in transporting O-related defects between different lattice sites. To obtain red persistent luminescence that matches the biological therapeutic window, it is suggested to increase the electron transition levels between high-coordinated O vacancies and related metastable a-Fr defects; a close-packed core-shell structure is required to quench low-coordinated O-related defects so as to reduce the green band luminescence. We further established a conversed chain reaction (CCR) model to interpret the energy conversion process of persistent luminescence in terms of the inter-reactions of native point defects between different charge states. It is advantageous to use the study of defect levels combined with formation energies to suggest limits to doping energy and explain photostimulated luminescence in terms of native point defects.

Non-Gaussian statistics and nanosecond dynamics of electrostatic fluctuations affecting optical transitions in proteins.

PubMed

Martin, Daniel R; Matyushov, Dmitry V

2012-08-30

We show that electrostatic fluctuations of the protein-water interface are globally non-Gaussian. The electrostatic component of the optical transition energy (energy gap) in a hydrated green fluorescent protein is studied here by classical molecular dynamics simulations. The distribution of the energy gap displays a high excess in the breadth of electrostatic fluctuations over the prediction of the Gaussian statistics. The energy gap dynamics include a nanosecond component. When simulations are repeated with frozen protein motions, the statistics shifts to the expectations of linear response and the slow dynamics disappear. We therefore suggest that both the non-Gaussian statistics and the nanosecond dynamics originate largely from global, low-frequency motions of the protein coupled to the interfacial water. The non-Gaussian statistics can be experimentally verified from the temperature dependence of the first two spectral moments measured at constant-volume conditions. Simulations at different temperatures are consistent with other indicators of the non-Gaussian statistics. In particular, the high-temperature part of the energy gap variance (second spectral moment) scales linearly with temperature and extrapolates to zero at a temperature characteristic of the protein glass transition. This result, violating the classical limit of the fluctuation-dissipation theorem, leads to a non-Boltzmann statistics of the energy gap and corresponding non-Arrhenius kinetics of radiationless electronic transitions, empirically described by the Vogel-Fulcher-Tammann law.

Reimagining Energy in the North: Developing Solutions for Improving Renewable Energy Security in Northern Communities

NASA Astrophysics Data System (ADS)

Creed, I. F.; Poelzer, G.; Noble, B.; Beatty, B.; Belcher, K.; Chung, T.; Loring, P. A.

2017-12-01

The global energy sector is at a crossroads. Efforts to reduce greenhouse gas emissions, volatile fossil fuel prices, the emergence of sustainability markets, and advances in renewable energy technologies are setting the foundation for what could be one of the most significant societal transitions since the industrial revolution. There is a growing movement to "re-energize" Canada, through embracing pathways to facilitate a societal transition a low-carbon future. For example, circumpolar jurisdictions are poised for a transition to renewable energy. There are more than 250 remote, off-grid communities across Canada's North, of which approximately 170 are Indigenous, that rely largely on diesel-fueled generators. Diesel-fueled generation is generally reliable when properly maintained; however, supply is limited, infrastructure is at capacity or in need of major upgrading, and the volatile price of fuel can mean significant social, community and economic opportunity loss. Renewable energy projects offer one possible opportunity to address these challenges. But, given the challenges of human capacity, limited fiscal resources, and regulatory barriers, how can Northern communities participate in the global energy transition and not be left behind? To answer this question, the University of Saskatchewan, together with partners from the circumpolar North, are leading an initiative to develop a cross-sectoral and multi-national consortium of communities, utilities, industries, governments, and academics engaged in renewable energy in the North. This consortium will reimagine energy security in the North by co-creating and brokering the knowledge and understanding to design renewable energy systems that enhance social and economic value. Northern communities and utilities will learn directly from other northern communities and utilities across Canada and internationally about what can be achieved in renewable energy development and the solutions to current and future energy challenges.

Comparative study of solute trapping and Gibbs free energy changes at the phase interface during alloy solidification under local nonequilibrium conditions

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

Sobolev, S. L., E-mail: sobolev@icp.ac.ru

An analytical model has been developed to describe the influence of solute trapping during rapid alloy solidification on the components of the Gibbs free energy change at the phase interface with emphasis on the solute drag energy. For relatively low interface velocity V < V{sub D}, where V{sub D} is the characteristic diffusion velocity, all the components, namely mixing part, local nonequilibrium part, and solute drag, significantly depend on solute diffusion and partitioning. When V ≥ V{sub D}, the local nonequilibrium effects lead to a sharp transition to diffusionless solidification. The transition is accompanied by complete solute trapping and vanishingmore » solute drag energy, i.e. partitionless and “dragless” solidification.« less

Thermal Conductivity and Thermopower near the 2D Metal-Insulator transition, Final Technical Report

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

Sarachik, Myriam P.

2015-02-20

STUDIES OF STRONGLY-INTERACTING 2D ELECTRON SYSTEMS – There is a great deal of current interest in the properties of systems in which the interaction between electrons (their potential energy) is large compared to their kinetic energy. We have investigated an apparent, unexpected metal-insulator transition inferred from the behavior of the temperature-dependence of the resistivity; moreover, detailed analysis of the behavior of the magnetoresistance suggests that the electrons’ effective mass diverges, supporting this scenario. Whether this is a true phase transition or crossover behavior has been strenuously debated over the past 20 years. Our measurements have now shown that the thermoelectricmore » power of these 2D materials diverges at a finite density, providing clear evidence that this is, in fact, a phase transition to a new low-density phase which may be a precursor or a direct transition to the long sought-after electronic crystal predicted by Eugene Wigner in 1934.« less

Excited-state quantum phase transitions in systems with two degrees of freedom: Level density, level dynamics, thermal properties

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

Stránský, Pavel; Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, 04510, México, D.F.; Macek, Michal

2014-06-15

Quantum systems with a finite number of freedom degrees f develop robust singularities in the energy spectrum of excited states as the system’s size increases to infinity. We analyze the general form of these singularities for low f, particularly f=2, clarifying the relation to classical stationary points of the corresponding potential. Signatures in the smoothed energy dependence of the quantum state density and in the flow of energy levels with an arbitrary control parameter are described along with the relevant thermodynamical consequences. The general analysis is illustrated with specific examples of excited-state singularities accompanying the first-order quantum phase transition. --more » Highlights: •ESQPTs found in infinite-size limit of systems with low numbers of freedom degrees f. •ESQPTs related to non-analytical evolutions of classical phase–space properties. •ESQPT signatures analyzed for general f, particularly f=2, extending known case f=1. •ESQPT signatures identified in smoothened density and flow of energy spectrum. •ESQPTs shown to induce a new type of thermodynamic anomalies.« less

Charge transfer and optical properties of trifluoromethyl substituted benzodithiophene (TFMBDT): A theoretical study

NASA Astrophysics Data System (ADS)

Sahoo, Smruti Ranjan; Sahu, Sridhar; Sharma, Sagar

2018-05-01

We present density functional study of the charge transport and optical properties of trifluoromethyl substituted benzodithiophene (TFMBDT) molecule. We found the hole reorganization energy, reduced by 0.354 eV compared to the electron reorganization energy, thus favoring the hole transport across the molecular barrier. We found the maximum tH and tL at the tilting angle 85°, to be 0.473 eV and 0.472 eV, respectively. Although, both tH and tL are found to equivalent, however, low λh can contribute to the larger hole mobility. In the TD-DFT calculation, the low energy electronic transition (H→L) was found to be accordance with the electronic HOMO-LUMO energy gap of the conjugated organic molecule. The calculated gas phase maximum absorption (λmax) of TFMBDT molecule was observed at 337.31 nm (3.67 eV) for B3LYP/6-311+G(d, p) level and 328.04 nm (3.77 eV) for PBE1PBE/6-311+G(d, p) level, which is mostly associated with HOMO→LUMO transition.

Positive ions of the first- and second-row transition metal hydrides

NASA Technical Reports Server (NTRS)

Pettersson, Lars G. M.; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry

1987-01-01

Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. The theoretical D(0) values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.

Studies of the Low-energy Gamma Background

NASA Astrophysics Data System (ADS)

Bikit, K.; Mrđa, D.; Bikit, I.; Slivka, J.; Veskovic, M.; Knezevic, D.

The investigations of contribution to the low-energy part of background gamma spectrum (below 100 keV) and knowing detection efficiency for this region are important for both, a fundamental, as well as for applied research. In this work, the components contributing to the low-energy region of background gamma spectrum for shielded detector are analyzed, including the production and spectral distribution of muon-induced continuous low-energy radiation in the vicinity of high-purity germanium detector.In addition, the detection efficiency for low energy gamma region is determined using the GEANT 4 simulation package. This technique offers excellent opportunity to predict the detection response in mentioned region. Unfortunately, the frequently weakly known dead layer thickness on the surface of the extended-range detector, as well as some processes which are not incorporated in simulation (e.g. charge collection from detector active volume) may limit the reliability of simulation technique. Thus, the 14, 17, 21, 26, 33, 59.5 keV transitions in the calibrated 241Am point source were used to check the simulated efficiencies.

Role of cooperative structural distortions in the metal--insulator transitions of perovskite ferrates

NASA Astrophysics Data System (ADS)

Cammarata, Antonio; Rondinelli, James

2012-02-01

Transition-metal oxides within the perovskite crystal family exhibit strong electron--electron correlation effects that coexist with complex structural distortions, leading to metal-insulator (MI) transitions. Using first-principles density functional calculations, we investigate the effects of cooperative octahedral rotations and dilations/contractions on the charge-ordering MI-transition in CaFeO3. By calculating the evolution in the lattice phonons, which describe the different octahedral distortions present in the low-symmetry monoclinic phase of CaFeO3 with increasing electron correlation, we show that the MI-transition results from a complex interplay between these modes and correlation effects. We combine this study with group theoretical tools to disentangle the electron--lattice interactions by computing the evolution in the low-energy electronic band structure with the lattice phonons, demonstrating the MI-transition in CaFeO3 proceeds through a symmetry-lowering transition driven by a cooperative three-dimensional octahedral dilation/contraction pattern. Finally, we suggest a possible route by which to control the charge ordering by fine-tuning the electron--lattice coupling.

Activation Energy of the Low-pH-Induced Lamellar to Bicontinuous Cubic Phase Transition in Dioleoylphosphatidylserine/Monoolein.

PubMed

Oka, Toshihiko; Saiki, Takahiro; Alam, Jahangir Md; Yamazaki, Masahito

2016-02-09

Electrostatic interaction is an important factor for phase transitions between lamellar liquid-crystalline (Lα) and inverse bicontinuous cubic (QII) phases. We investigated the effect of temperature on the low-pH-induced Lα to double-diamond cubic (QII(D)) phase transition in dioleoylphosphatidylserine (DOPS)/monoolein (MO) using time-resolved small-angle X-ray scattering with a stopped-flow apparatus. Under all conditions of temperature and pH, the Lα phase was directly transformed into an intermediate inverse hexagonal (HII) phase, and subsequently the HII phase slowly converted to the QII(D) phase. We obtained the rate constants of the initial step (i.e., the Lα to HII phase transition) and of the second step (i.e., the HII to QII(D) phase transition) using the non-negative matrix factorization method. The rate constant of the initial step increased with temperature. By analyzing this result, we obtained the values of its apparent activation energy, Ea (Lα → HII), which did not change with temperature but increased with an increase in pH. In contrast, the rate constant of the second step decreased with temperature at pH 2.6, although it increased with temperature at pH 2.7 and 2.8. These results indicate that the value of Ea (HII → QII(D)) at pH 2.6 increased with temperature, but the values of Ea (HII → QII(D)) at pH 2.7 and 2.8 were constant with temperature. The values of Ea (HII → QII(D)) were smaller than those of Ea (Lα → HII) at the same pH. We analyzed these results using a modified quantitative theory on the activation energy of phase transitions of lipid membranes proposed initially by Squires et al. (Squires, A. M.; Conn, C. E.; Seddon, J. M.; Templer, R. H. Soft Matter 2009, 5, 4773). On the basis of these results, we discuss the mechanism of this phase transition.

Laser photoelectron spectroscopy of MnH - and FeH - : Electronic structures of the metal hydrides, identification of a low-spin excited state of MnH, and evidence for a low-spin ground state of FeH

NASA Astrophysics Data System (ADS)

Stevens, Amy E.; Feigerle, C. S.; Lineberger, W. C.

1983-05-01

The laser photoelectron spectra of MnH- and MnD-, and FeH- and FeD- are reported. A qualitative description of the electronic structure of the low-spin and high-spin states of the metal hydrides is developed, and used to interpret the spectra. A diagonal transition in the photodetachment to the known high-spin, 7Σ+, ground state of MnH is observed. An intense off-diagonal transition to a state of MnH, at 1725±50 cm-1 excitation energy, is attributed to loss of an antibonding electron from MnH-, to yield a low-spin quintet state of MnH. For FeH- the photodetachment to the ground state is an off-diagonal transition, attributed to loss of the antibonding electron from FeH-, to yield a low-spin quartet ground state of FeH. A diagonal transition results in an FeH state at 1945±55 cm-1; this state of FeH is assigned as the lowest-lying high-spin sextet state of FeH. An additional excited state of MnH and two other excited states of FeH are observed. Excitation energies for all the states are reported; vibrational frequencies and bond lengths for the ions and several states of the neutrals are also determined from the spectra. The electron affinity of MnH is found to be 0.869±0.010 eV; and the electron affinity of FeH is determined to be 0.934±0.011 eV. Spectroscopic constants for the various deuterides are also reported.

Unusual Crystallization Behavior Close to the Glass Transition

NASA Astrophysics Data System (ADS)

Desgranges, Caroline; Delhommelle, Jerome

2018-03-01

Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this transition. While decreasing the temperature of crystallization usually results in a lower free energy barrier, we find an unexpected reversal of behavior for glass-forming alloys as the temperature of crystallization approaches the glass transition. For this purpose, we simulate the crystallization process in two glass-forming Copper alloys, Ag6 Cu4 , which has a positive heat of mixing, and CuZr, characterized by a large negative heat of mixing. Our results allow us to identify this unusual behavior as directly correlated with a nonmonotonic temperature dependence for the formation energy of connected icosahedral structures, which are incompatible with crystalline order and impede the development of the crystal nucleus, leading to an unexpectedly larger free energy barrier at low temperature. This, in turn, promotes the formation of a predominantly closed-packed critical nucleus, with fewer defects, thereby suggesting a new way to control the structure of the crystal nucleus, which is of key importance in catalysis.

A visible light photocatalyst: effects of vanadium substitution on ETS-10.

PubMed

Marie Shough, Anne; Lobo, Raul F; Doren, Douglas J

2007-10-07

Hybrid density functional theory/molecular mechanics (DFT/MM) methods have been used to investigate the effects of vanadium substitution in ETS-10. Models have been developed to contain varying concentrations of V(IV) and V(V) within the O-M-O (M = Ti, V) chain. Most of the V-substituted models have a localized mid-gap state. The occupation of this localized state depends upon the dopant oxidation state, leading to the addition of multiple low energy transitions. A linear correlation has been identified between band gap energies estimated using ground state orbital energies and those calculated using the more accurate and computationally demanding time-dependent DFT (TDDFT) method for a variety of transition metal substituted models of ETS-10. Consistent with experimental data for V substitution, our models predict a decrease in the optical band gap with increasing [V], due to a lowering of the delocalized d-orbital states at the bottom of the conduction band with increasing V d-orbital character. This effect is more pronounced in the case of V(V) substitution than V(IV). Excitation energies for the V-doped models, calculated with TDDFT methods correlate well with experimental data, allowing for the assignment of specific optical transitions to experimental UV-Vis spectra. The electronic structure of V-substituted ETS-10 at high V concentration demonstrates band gap energies within the visible range of the spectrum. Additionally, at high [V] the band gap energy and presence of low energy electron traps can be controlled by the relative concentration of V(IV) and V(V) along the O-M-O chain, establishing V-substituted ETS-10 as a promising visible light photocatalyst.

Equations of motion for a spectrum-generating algebra: Lipkin Meshkov Glick model

NASA Astrophysics Data System (ADS)

Rosensteel, G.; Rowe, D. J.; Ho, S. Y.

2008-01-01

For a spectrum-generating Lie algebra, a generalized equations-of-motion scheme determines numerical values of excitation energies and algebra matrix elements. In the approach to the infinite particle number limit or, more generally, whenever the dimension of the quantum state space is very large, the equations-of-motion method may achieve results that are impractical to obtain by diagonalization of the Hamiltonian matrix. To test the method's effectiveness, we apply it to the well-known Lipkin-Meshkov-Glick (LMG) model to find its low-energy spectrum and associated generator matrix elements in the eigenenergy basis. When the dimension of the LMG representation space is 106, computation time on a notebook computer is a few minutes. For a large particle number in the LMG model, the low-energy spectrum makes a quantum phase transition from a nondegenerate harmonic vibrator to a twofold degenerate harmonic oscillator. The equations-of-motion method computes critical exponents at the transition point.

Shape transition with temperature of the pear-shaped nuclei in covariant density functional theory

DOE PAGES

Zhang, Wei; Niu, Yi-Fei

2017-11-10

The shape evolutions of the pear-shaped nucleimore » $$^{224}$$Ra and even-even $$^{144-154}$$Ba with temperature are investigated by the finite-temperature relativistic mean field theory with the treatment of pairing correlations by the BCS approach. We study the free energy surfaces as well as the bulk properties including deformations, pairing gaps, excitation energy, and specific heat for the global minimum. For $$^{224}$$Ra, three discontinuities found in the specific heat curve indicate the pairing transition at temperature 0.4 MeV, and two shape transitions at temperatures 0.9 and 1.0 MeV, namely one from quadrupole-octupole deformed to quadrupole deformed, and the other from quadrupole deformed to spherical. Furthermore, the gaps at $N$=136 and $Z$=88 are responsible for stabilizing the octupole-deformed global minimum at low temperatures. Similar pairing transition at $$T\\sim$$0.5 MeV and shape transitions at $T$=0.5-2.2 MeV are found for even-even $$^{144-154}$$Ba. Finally, the transition temperatures are roughly proportional to the corresponding deformations at the ground states.« less

Roles of Long-range Electrostatic Domain Interactions and K+ in Phosphoenzyme Transition of Ca2+-ATPase*

PubMed Central

Yamasaki, Kazuo; Daiho, Takashi; Danko, Stefania; Suzuki, Hiroshi

2013-01-01

Sarcoplasmic reticulum Ca2+-ATPase couples the motions and rearrangements of three cytoplasmic domains (A, P, and N) with Ca2+ transport. We explored the role of electrostatic force in the domain dynamics in a rate-limiting phosphoenzyme (EP) transition by a systematic approach combining electrostatic screening with salts, computer analysis of electric fields in crystal structures, and mutations. Low KCl concentration activated and increasing salt above 0.1 m inhibited the EP transition. A plot of the logarithm of the transition rate versus the square of the mean activity coefficient of the protein gave a linear relationship allowing division of the activation energy into an electrostatic component and a non-electrostatic component in which the screenable electrostatic forces are shielded by salt. Results show that the structural change in the transition is sterically restricted, but that strong electrostatic forces, when K+ is specifically bound at the P domain, come into play to accelerate the reaction. Electric field analysis revealed long-range electrostatic interactions between the N and P domains around their hinge. Mutations of the residues directly involved and other charged residues at the hinge disrupted in parallel the electric field and the structural transition. Favorable electrostatics evidently provides a low energy path for the critical N domain motion toward the P domain, overcoming steric restriction. The systematic approach employed here is, in general, a powerful tool for understanding the structural mechanisms of enzymes. PMID:23737524

Transition state-finding strategies for use with the growing string method.

PubMed

Goodrow, Anthony; Bell, Alexis T; Head-Gordon, Martin

2009-06-28

Efficient identification of transition states is important for understanding reaction mechanisms. Most transition state search algorithms require long computational times and a good estimate of the transition state structure in order to converge, particularly for complex reaction systems. The growing string method (GSM) [B. Peters et al., J. Chem. Phys. 120, 7877 (2004)] does not require an initial guess of the transition state; however, the calculation is still computationally intensive due to repeated calls to the quantum mechanics code. Recent modifications to the GSM [A. Goodrow et al., J. Chem. Phys. 129, 174109 (2008)] have reduced the total computational time for converging to a transition state by a factor of 2 to 3. In this work, three transition state-finding strategies have been developed to complement the speedup of the modified-GSM: (1) a hybrid strategy, (2) an energy-weighted strategy, and (3) a substring strategy. The hybrid strategy initiates the string calculation at a low level of theory (HF/STO-3G), which is then refined at a higher level of theory (B3LYP/6-31G(*)). The energy-weighted strategy spaces points along the reaction pathway based on the energy at those points, leading to a higher density of points where the energy is highest and finer resolution of the transition state. The substring strategy is similar to the hybrid strategy, but only a portion of the low-level string is refined using a higher level of theory. These three strategies have been used with the modified-GSM and are compared in three reactions: alanine dipeptide isomerization, H-abstraction in methanol oxidation on VO(x)/SiO(2) catalysts, and C-H bond activation in the oxidative carbonylation of toluene to p-toluic acid on Rh(CO)(2)(TFA)(3) catalysts. In each of these examples, the substring strategy was proved most effective by obtaining a better estimate of the transition state structure and reducing the total computational time by a factor of 2 to 3 compared to the modified-GSM. The applicability of the substring strategy has been extended to three additional examples: cyclopropane rearrangement to propylene, isomerization of methylcyclopropane to four different stereoisomers, and the bimolecular Diels-Alder condensation of 1,3-butadiene and ethylene to cyclohexene. Thus, the substring strategy used in combination with the modified-GSM has been demonstrated to be an efficient transition state-finding strategy for a wide range of types of reactions.

Reconstruction of Band Structure Induced by Electronic Nematicity in an FeSe Superconductor

NASA Astrophysics Data System (ADS)

Nakayama, K.; Miyata, Y.; Phan, G. N.; Sato, T.; Tanabe, Y.; Urata, T.; Tanigaki, K.; Takahashi, T.

2014-12-01

We have performed high-resolution angle-resolved photoemission spectroscopy on an FeSe superconductor (Tc˜8 K ), which exhibits a tetragonal-to-orthorhombic structural transition at Ts˜90 K . At low temperature, we found splitting of the energy bands as large as 50 meV at the M point in the Brillouin zone, likely caused by the formation of electronically driven nematic states. This band splitting persists up to T ˜110 K , slightly above Ts, suggesting that the structural transition is triggered by the electronic nematicity. We have also revealed that at low temperature the band splitting gives rise to a van Hove singularity within 5 meV of the Fermi energy. The present result strongly suggests that this unusual electronic state is responsible for the unconventional superconductivity in FeSe.

Structure family and polymorphous phase transition in the compounds with soft sublattice: Cu{sub 2}Se as an example

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

Qiu, Wujie; State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050; Lu, Ping

Quite a few interesting but controversial phenomena, such as simple chemical composition but complex structures, well-defined high-temperature cubic structure but intriguing phase transition, coexist in Cu{sub 2}Se, originating from the relatively rigid Se framework and “soft” Cu sublattice. However, the electrical transport properties are almost uninfluenced by such complex substructures, which make Cu{sub 2}Se a promising high-performance thermoelectric compound with extremely low thermal conductivity and good power factor. Our work reveals that the crystal structure of Cu{sub 2}Se at the temperature below the phase-transition point (∼400 K) should have a group of candidate structures that all contain a Se-dominated face-centered-cubic-likemore » layered framework but nearly random site occupancy of atoms from the “soft” Cu sublattice. The energy differences among those structures are very low, implying the coexistence of various structures and thus an intrinsic structure complexity with a Se-based framework. Detailed analyses indicate that observed structures should be a random stacking of those representative structure units. The transition energy barriers between each two of those structures are estimated to be zero, leading to a polymorphous phase transition of Cu{sub 2}Se at increasing temperature. Those are all consistent with experimental observations.« less

The Heavy Ion Afternoon Bulge: Structure and Formation Mechanisms

NASA Astrophysics Data System (ADS)

Fernandes, P. A.; Larsen, B.; Skoug, R. M.; Reeves, G. D.; Denton, M.; Engel, M.; Ferradas, C.; Funsten, H. O.; Henderson, M. G.; Jahn, J. M.; Morley, S.; Thomsen, M. F.

2017-12-01

Recent observations of near-equatorial inner magnetosphere plasma composition indicate the presence of an "afternoon bulge" plasma population at low L-shell. A detailed statistical survey using HOPE data characterized this afternoon bulge as an enhancement in 10 keV O+ and He+ ions extending from 1100-2200 MLT and 2 ≤ L ≤ 4 during quiet/moderate geomagnetic activity (Kp < 5). This statistical HOPE study postulated that formation of the bulge is caused by variations in Kp: 10 keV particles have access to low L-shells during geomagnetically active times and become trapped during the transition to quiet times. In this study, we expand on previous observations of the afternoon bulge by examining individual transits of this feature by the Van Allen Probes. We analyze periods with optimal spacecraft transits of the afternoon bulge region, including: May - Oct. 2013, Feb. - June 2014, and Apr. - Aug. 2015. We determine the presence and duration of the bulge during case studies representing three categories of geomagnetic activity: 1) extended quiet geomagnetic conditions; 2) sharp transitions of Kp from active to quiet conditions; and 3) rises and falls in Kp on the time scales of spacecraft orbits to days. We thoroughly characterize the energy structure of the bulge as a function of Kp. We also analyze these transits of the bulge in the context of plasma access using both drift path modeling and UBK-derived energy access maps.

GX 3+1: The Stability of Spectral Index as a Function of Mass Accretion Rate

NASA Technical Reports Server (NTRS)

Seifana, Elena; Titarchuk, Lev

2012-01-01

We present an analysis of the spectral and timing properties observed in X-rays from neutron star (NS) binary GX 3+1 (4U 1744-26) during long-term transitions between the faint and bright phases superimposed on short-term transitions between lower banana (LB) and upper banana (UB) branches in terms of its color-color diagram, We analyze all observations of this source obtained with the Rossi X-ray Timing Explorer and BeppoSAX satellites, We find that the X-ray broadband energy spectra during these spectral transitions can be adequately reproduced by a composition of a low-temperature blackbody component, a Comptonized component (COMPTB), and Gaussian component We argue that the electron temperature kTe of the Compton cloud monotonically increases from 2.3 keY to 4.5 keY, when GX 3+1 makes a transition from UB to LB. We also detect an evolution of noise components (a very low frequency noise and a high-frequency noise) during these LB-UB transitions. Using a disk seed photon normalization of COMPTB, which is proportional to the mass accretion rate, we find that the photon power-law index Gamma is almost constant (Gamma = 2.00 +/- 0.02) when mass accretion rate changes by factor four. In addition, we find that the emergent spectrum is dominated by the strong Comptonized component We interpret this quasi-stability of the index Gamma and a particular form of the spectrum in the framework of a model in which the energy release in the transition layer located between the accretion disk and NS surface dominates that in the disk. Moreover, this index stability effect now established for GX 3+ I was previously found in the atoll source 4U 1728-34 and suggested for a number of other low-mass X-ray NS binaries. This intrinsic behavior of NSs, in particular for atoll sources, is fundamentally different from that seen in black hole binary sources where the index monotonically increases during spectral transition from the low state to the high state and then finally saturates at high values of mass accretion rate.

GX 3+1: The Stability of Spectral Index as a Function of Mass Accretion Rate

NASA Astrophysics Data System (ADS)

Seifina, Elena; Titarchuk, Lev

2012-03-01

We present an analysis of the spectral and timing properties observed in X-rays from neutron star (NS) binary GX 3+1 (4U 1744-26) during long-term transitions between the faint and bright phases superimposed on short-term transitions between lower banana (LB) and upper banana (UB) branches in terms of its color-color diagram. We analyze all observations of this source obtained with the Rossi X-ray Timing Explorer and Beppo SAX satellites. We find that the X-ray broadband energy spectra during these spectral transitions can be adequately reproduced by a composition of a low-temperature blackbody component, a Comptonized component (COMPTB), and a Gaussian component. We argue that the electron temperature kTe of the Compton cloud monotonically increases from 2.3 keV to 4.5 keV, when GX 3+1 makes a transition from UB to LB. We also detect an evolution of noise components (a very low frequency noise and a high-frequency noise) during these LB-UB transitions. Using a disk seed photon normalization of COMPTB, which is proportional to the mass accretion rate, we find that the photon power-law index Γ is almost constant (Γ = 2.00 ± 0.02) when mass accretion rate changes by a factor of four. In addition, we find that the emergent spectrum is dominated by the strong Comptonized component. We interpret this quasi-stability of the index Γ and a particular form of the spectrum in the framework of a model in which the energy release in the transition layer located between the accretion disk and NS surface dominates that in the disk. Moreover, this index stability effect now established for GX 3+1 was previously found in the atoll source 4U 1728-34 and suggested for a number of other low-mass X-ray NS binaries (see Farinelli & Titarchuk). This intrinsic behavior of NSs, in particular for atoll sources, is fundamentally different from that seen in black hole binary sources where the index monotonically increases during spectral transition from the low state to the high state and then finally saturates at high values of mass accretion rate.

Covalency in transition-metal oxides within all-electron dynamical mean-field theory

NASA Astrophysics Data System (ADS)

Haule, Kristjan; Birol, Turan; Kotliar, Gabriel

2014-08-01

A combination of dynamical mean field theory and density functional theory, as implemented by Haule et al. [Phys. Rev. B 81, 195107 (2010), 10.1103/PhysRevB.81.195107], is applied to both the early and late transition metal oxides. For a fixed value of the local Coulomb repulsion, without fine tuning, we obtain the main features of these series, such as the metallic character of SrVO3 and the insulating gaps of LaVO3,LaTiO3, and La2CO4, which are in good agreement with experiment. This study highlights the importance of local physics and high energy hybridization in the screening of the Hubbard interaction and how different low energy behaviors can emerge from the unified treatment of the transition metal series.

Vibration-translation energy transfer in anharmonic diatomic molecules. 1: A critical evaluation of the semiclassical approximation

NASA Technical Reports Server (NTRS)

Mckenzie, R. L.

1974-01-01

The semiclassical approximation is applied to anharmonic diatomic oscillators in excited initial states. Multistate numerical solutions giving the vibrational transition probabilities for collinear collisions with an inert atom are compared with equivalent, exact quantum-mechanical calculations. Several symmetrization methods are shown to correlate accurately the predictions of both theories for all initial states, transitions, and molecular types tested, but only if coupling of the oscillator motion and the classical trajectory of the incident particle is considered. In anharmonic heteronuclear molecules, the customary semiclassical method of computing the classical trajectory independently leads to transition probabilities with anomalous low-energy resonances. Proper accounting of the effects of oscillator compression and recoil on the incident particle trajectory removes the anomalies and restores the applicability of the semiclassical approximation.

Relativistic many-body calculation of energies, multipole transition rates, and lifetimes in tungsten ions

NASA Astrophysics Data System (ADS)

Safronova, U. I.; Safronova, M. S.; Nakamura, N.

2017-04-01

Atomic properties of Cd-like W26 +, In-like W25 +, and Sn-like W24 + ions are evaluated by using a relativistic CI+all -order approach that combines configuration-interaction and the coupled-cluster methods. The energies, transition rates, and lifetimes of low-lying levels are calculated and compared with available theoretical and experimental values. The magnetic-dipole transition rates are calculated to determine the branching ratios and lifetimes for the 4 f3 states in W25 + and for the 4 f4 states in W24 + ions. Excellent agreement of the CI+all -order values provided a benchmark test of this method for the 4 fn configurations validating the recommended values of tungsten ion properties calculated in this work.

Free-Free Transitions in the Presence of Laser Fields at Very Low Incident Electron Energy

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Sinha, Chandana

2010-01-01

We study the free-free transition in electron-hydrogenic systems in ground state in presence of an external laser field at very loud incident energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen to be monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser in a nonperturbative manner by choosing a Volkov wave function for it. The scattering weave function for the electron is solved numerically by taking into account the effect of the electron exchange, short-range as well as of the long-range interactions to get the S and P wave phase shifts while for the higher angular momentum phase shifts the exchange approximation has only been considered. We calculate the laser assisted differential cross sections (LADCS) for the aforesaid free-free transition process for single photon absorption/emission. The laser intensity is chosen to be much less than the atomic field intensity. A strong suppression is noted in the LADCS as compared to the field free (FF) cross sections. Unlike the FF ones, the LADCS exhibit some oscillations having a distinct maximum at a low value of the scattering angle depending on the laser parameters as well as on the incident energies.

On transition from diffuse mode to the constricted one with high-current cathode spot in overvoltage open discharge in D2

NASA Astrophysics Data System (ADS)

Akishev, Yu S.; Karalnik, V. B.; Medvedev, M. A.; Petryakov, A. V.; Trushkin, N. I.; Shafikov, A. G.

2017-11-01

So called “open discharges” in a narrow gap between the solid cathode and grid anode are widely used for generation of the pulsed high-current electron beams with energy up to 100 keV. The need to get high-energy e-beams leads to the necessity in using of strong overvoltage of the short gas gap with the reduced electric field of the order of 105 Td or higher. The discharge under strong overvoltage is unstable and tends to transit into high-current regime with low voltage. In the case of the open discharge in D2 at low pressure (about 0.5-2 Torr) and powered by stepwise voltage with amplitude up to 25 kV we revealed that this discharge exhibits two diffuse regimes which follow one by one and finally transits into the constricted mode with formation of high-current spots on the cathode. The physical properties of these gas discharge regimes have been explored in detail with the usage of the fast multi-frame camera synchronized with the current and voltage of discharge. Our findings promote more insight into physics of the overvoltage open discharge generating the e-beams with energy up to 25 keV.

Exotic Structure of Carbon Isotopes

NASA Astrophysics Data System (ADS)

Suzuki, Toshio; Sagawa, Hiroyuki; Hagino, Kouichi

2003-12-01

Ground state properties of C isotopes, deformation and elecromagnetic moments, as well as electric dipole transition strength are investigated. We first study the ground state properties of C isotopes using a deformed Hartree-Fock (HF) + BCS model with Skyrme interactions. Isotope dependence of the deformation properties is investigated. Shallow deformation minima are found in several neutron-rich C isotopes. It is also shown that the deformation minima appear in both the oblate and the prolate sides in 17C and 19C having almost the same binding energies. Next, we carry out shell model calculations to study electromagnetic moments and electric dipole transitions of C isotopes. We point out the clear configuration dependence of the quadrupole and magnetic moments in the odd C isotopes, which will be useful to find out the deformation and spin-parities of the ground states of these nuclei. Electric dipole states of C isotopes are studied focusing on the interplay between low energy Pigmy strength and giant dipole resonances. Low peak energies, two-peak structure and large widths of the giant resonances show deformation effects. Calculated transition strength below dipole giant resonance in heavier C isotopes than 15C is found to exhaust 12 ~ 15% of the Thomas-Reiche-Kuhn sum rule value and 50 ~ 80% of the cluster sum rule value.

Information measures for a local quantum phase transition: Lattice fermions in a one-dimensional harmonic trap

NASA Astrophysics Data System (ADS)

Zhang, Yicheng; Vidmar, Lev; Rigol, Marcos

2018-02-01

We use quantum information measures to study the local quantum phase transition that occurs for trapped spinless fermions in one-dimensional lattices. We focus on the case of a harmonic confinement. The transition occurs upon increasing the characteristic density and results in the formation of a band-insulating domain in the center of the trap. We show that the ground-state bipartite entanglement entropy can be used as an order parameter to characterize this local quantum phase transition. We also study excited eigenstates by calculating the average von Neumann and second Renyi eigenstate entanglement entropies, and compare the results with the thermodynamic entropy and the mutual information of thermal states at the same energy density. While at low temperatures we observe a linear increase of the thermodynamic entropy with temperature at all characteristic densities, the average eigenstate entanglement entropies exhibit a strikingly different behavior as functions of temperature below and above the transition. They are linear in temperature below the transition but exhibit activated behavior above it. Hence, at nonvanishing energy densities above the ground state, the average eigenstate entanglement entropies carry fingerprints of the local quantum phase transition.

Synthetic IRIS spectra of the solar transition region: Effect of high-energy tails

NASA Astrophysics Data System (ADS)

Dzifčáková, E.; Vocks, C.; Dudík, J.

2017-06-01

Aims: The solar transition region satisfies the conditions for presence of non-Maxwellian electron energy distributions with high-energy tails at energies corresponding to the ionization potentials of many ions emitting in the extreme-ultraviolet and ultraviolet portions of the spectrum. Methods: We calculate the synthetic Si iv, O iv, and S iv spectra in the far ultraviolet channel of the Interface Region Imaging Spectrograph (IRIS). Ionization, recombination, and excitation rates are obtained by integration of the cross-sections or their approximations over the model electron distributions considering particle propagation from the hotter corona. Results: The ionization rates are significantly affected by the presence of high-energy tails. This leads to the peaks of the relative abundance of individual ions to be broadened with pronounced low-temperature shoulders. As a result, the contribution functions of individual lines observable by IRIS also exhibit low-temperature shoulders, or their peaks are shifted to temperatures an order of magnitude lower than for the Maxwellian distribution. The integrated emergent spectra can show enhancements of Si iv compared to O iv by more than a factor of two. Conclusions: The high-energy particles can have significant impact on the emergent spectra and their presence needs to be considered even in situations without strong local acceleration.

Catchment scale water resource constraints on UK policies for low-carbon energy system transition

NASA Astrophysics Data System (ADS)

Konadu, D. D.; Fenner, R. A.

2017-12-01

Long-term low-carbon energy transition policy of the UK presents national scale propositions of different low-carbon energy system options that lead to meeting GHG emissions reduction target of 80% on 1990 levels by 2050. Whilst national-scale assessments suggests that water availability may not be a significant constrain on future thermal power generation systems in this pursuit, these analysis fail to capture the appropriate spatial scale where water resource decisions are made, i.e. at the catchment scale. Water is a local resource, which also has significant spatio-temporal regional and national variability, thus any policy-relevant water-energy nexus analysis must be reflective of these characteristics. This presents a critical challenge for policy relevant water-energy nexus analysis. This study seeks to overcome the above challenge by using a linear spatial-downscaling model to allocate nationally projected water-intensive energy system infrastructure/technologies to the catchment level, and estimating the water requirements for the deployment of these technologies. The model is applied to the UK Committee on Climate Change Carbon Budgets to 2030 as a case study. The paper concludes that whilst national-scale analyses show minimal long-term water related impacts, catchment level appraisal of water resource requirements reveal significant constraints in some locations. The approach and results presented in this study thus, highlights the importance of bringing together scientific understanding, data and analysis tools to provide better insights for water-energy nexus decisions at the appropriate spatial scale. This is particularly important for water stressed regions where the water-energy nexus must be analysed at appropriate spatial resolution to capture the full water resource impact of national energy policy.

Energy landscapes of a mechanical prion and their implications for the molecular mechanism of long-term memory.

PubMed

Chen, Mingchen; Zheng, Weihua; Wolynes, Peter G

2016-05-03

Aplysia cytoplasmic polyadenylation element binding (CPEB) protein, a translational regulator that recruits mRNAs and facilitates translation, has been shown to be a key component in the formation of long-term memory. Experimental data show that CPEB exists in at least a low-molecular weight coiled-coil oligomeric form and an amyloid fiber form involving the Q-rich domain (CPEB-Q). Using a coarse-grained energy landscape model, we predict the structures of the low-molecular weight oligomeric form and the dynamics of their transitions to the β-form. Up to the decamer, the oligomeric structures are predicted to be coiled coils. Free energy profiles confirm that the coiled coil is the most stable form for dimers and trimers. The structural transition from α to β is shown to be concentration dependent, with the transition barrier decreasing with increased concentration. We observe that a mechanical pulling force can facilitate the α-helix to β-sheet (α-to-β) transition by lowering the free energy barrier between the two forms. Interactome analysis of the CPEB protein suggests that its interactions with the cytoskeleton could provide the necessary mechanical force. We propose that, by exerting mechanical forces on CPEB oligomers, an active cytoskeleton can facilitate fiber formation. This mechanical catalysis makes possible a positive feedback loop that would help localize the formation of CPEB fibers to active synapse areas and mark those synapses for forming a long-term memory after the prion form is established. The functional role of the CPEB helical oligomers in this mechanism carries with it implications for targeting such species in neurodegenerative diseases.

Identification of a new low energy 1u state in dicopper with resonant four-wave mixing.

PubMed

Visser, B; Beck, M; Bornhauser, P; Knopp, G; van Bokhoven, J A; Marquardt, R; Gourlaouen, C; Radi, P P

2017-12-07

The low energy electronic structure of the copper dimer has been re-investigated using non-linear four-wave mixing spectroscopy and high level ab initio calculations. In addition to the measurement of the previously reported A, B, and C electronic states, a new state denoted A' is identified with T 0 = 20 100.4090(16) cm -1 ( 63 Cu 2 ). Rotational analysis of the A'-X (0,0) and (1,0) transitions leads to the assignment of A' 1 u . Ab initio calculations present the first theoretical description of the low energy states of the copper dimer in Hund's case (c) and confirm the experimental assignment. The discovery of this new low energy excited state emphasizes that spin-orbit coupling is significant in states with d-hole electronic configurations and resolves a decades-long mystery in the initial assignment of the A state.

Sustainable green pretreatment approach to biomass-to-energy conversion using natural hydro-low-transition-temperature mixtures.

PubMed

Yiin, Chung Loong; Quitain, Armando T; Yusup, Suzana; Uemura, Yoshimitsu; Sasaki, Mitsuru; Kida, Tetsuya

2018-08-01

Natural hydro-low-transition-temperature mixtures (NH-LTTMs) tend to be the most favorable next-generation green solvents for biomass pretreatment, as they are cheap and environmental friendly. The amount of water bound into the NH-LTTMs greatly affected their thermal stability, whereby the highest thermal stability was observed with the water content of 7.6 wt%. It is worth noting that, the highest molar transition energy of NH-LTTMs (47.57 kcal mol -1 ), which indicated the highest solubility, was optimized with the molar ratio of hydrogen bond donor (HBD)-hydrogen bond acceptor (HBA)-water (2:4:3) at a temperature of 60 °C. Hydrogen bonding networks of the NH-LTTMs, which led to the dissolution of biomass, were confirmed by the alteration in the peaks of the involved bonds and resonance signal to lower field through FTIR and 1 H NMR spectra, respectively. The components evidenced in high-resolution mass spectra of extracted lignin showed its high potential to be valorized into useful fuels and chemicals. Copyright © 2018 Elsevier Ltd. All rights reserved.

Fermi surface in the absence of a Fermi liquid in the Kondo insulator SmB 6

DOE PAGES

Hartstein, M.; Toews, W. H.; Hsu, Y. -T.; ...

2017-10-23

The search for a Fermi surface in the absence of a conventional Fermi liquid has thus far yielded very few potential candidates. Among promising materials are spin-frustrated Mott insulators near the insulator–metal transition, where theory predicts a Fermi surface associated with neutral low-energy excitations. In this paper, we reveal another route to experimentally realize a Fermi surface in the absence of a Fermi liquid by the experimental study of a Kondo insulator SmB 6 positioned close to the insulator–metal transition. We present experimental signatures down to low temperatures (<<1 K) associated with a Fermi surface in the bulk, including amore » sizeable linear specific heat coefficient, and on the application of a finite magnetic field, bulk magnetic quantum oscillations, finite quantum oscillatory entropy, and substantial enhancement in thermal conductivity well below the charge gap energy scale. Finally, the weight of evidence indicates that despite an extreme instance of Fermi liquid breakdown in Kondo insulating SmB 6, a Fermi surface arises from novel itinerant low-energy excitations that couple to magnetic fields, but not weak DC electric fields.« less

Liquid-liquid transition in ST2 water

NASA Astrophysics Data System (ADS)

Liu, Yang; Palmer, Jeremy C.; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

2012-12-01

We use the weighted histogram analysis method [S. Kumar, D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M. Rosenberg, J. Comput. Chem. 13, 1011 (1992), 10.1002/jcc.540130812] to calculate the free energy surface of the ST2 model of water as a function of density and bond-orientational order. We perform our calculations at deeply supercooled conditions (T = 228.6 K, P = 2.2 kbar; T = 235 K, P = 2.2 kbar) and focus our attention on the region of bond-orientational order that is relevant to disordered phases. We find a first-order transition between a low-density liquid (LDL, ρ ≈ 0.9 g/cc) and a high-density liquid (HDL, ρ ≈ 1.15 g/cc), confirming our earlier sampling of the free energy surface of this model as a function of density [Y. Liu, A. Z. Panagiotopoulos, and P. G. Debenedetti, J. Chem. Phys. 131, 104508 (2009), 10.1063/1.3229892]. We demonstrate the disappearance of the LDL basin at high pressure and of the HDL basin at low pressure, in agreement with independent simulations of the system's equation of state. Consistency between directly computed and reweighted free energies, as well as between free energy surfaces computed using different thermodynamic starting conditions, confirms proper equilibrium sampling. Diffusion and structural relaxation calculations demonstrate that equilibration of the LDL phase, which exhibits slow dynamics, is attained in the course of the simulations. Repeated flipping between the LDL and HDL phases in the course of long molecular dynamics runs provides further evidence of a phase transition. We use the Ewald summation with vacuum boundary conditions to calculate long-ranged Coulombic interactions and show that conducting boundary conditions lead to unphysical behavior at low temperatures.

De(side chain) model of epothilone: bioconformer interconversions DFT study.

PubMed

Rusinska-Roszak, Danuta; Lozynski, Marek

2009-07-01

Using ab initio methods, we have studied conformations of the de(sidechain)de(dioxy)difluoroepothilone model to quantify the effect of stability change between the exo and endo conformers of the epoxy ring. The DFT minimization of the macrolactone ring reveals four low energy conformers, although MP2 predicted five stable structures. The model tested with DFT hybride functional (B3LYP/6-31+G(d,p)) exhibits the global minimum for one of the exo forms (C), experimentally observed in the solid state, but unexpectedly with the MP2 electron correlation method for the virtual endo form (W). Using the QST3 technique, several pathways were found for the conversion of the low energy conformers to the other low energy exo representatives, as well as within the endo analog subset. The potential energy relationships obtained for several exo forms suggest a high conformational mobility between three, experimentally observed, conformers. The high rotational barrier, however, excludes direct equilibrium with experimental EC-derived endo form S. The highest calculated transition state for the conversion of the most stable exo M interligand to the endo S form is approximately a 28 kcal/mol above the energy of the former. The two-step interconversion of the exo H conformer to the endo S requires at least 28 kcal/mol. Surprisingly, we found that the transition state energy of the H form to the virtual endo W has the acceptable value of about 9 kcal/mol and the next energy barrier for free interconversion of endo W to endo S is 13 kcal/mol.

Thermochromic halide perovskite solar cells.

PubMed

Lin, Jia; Lai, Minliang; Dou, Letian; Kley, Christopher S; Chen, Hong; Peng, Fei; Sun, Junliang; Lu, Dylan; Hawks, Steven A; Xie, Chenlu; Cui, Fan; Alivisatos, A Paul; Limmer, David T; Yang, Peidong

2018-03-01

Smart photovoltaic windows represent a promising green technology featuring tunable transparency and electrical power generation under external stimuli to control the light transmission and manage the solar energy. Here, we demonstrate a thermochromic solar cell for smart photovoltaic window applications utilizing the structural phase transitions in inorganic halide perovskite caesium lead iodide/bromide. The solar cells undergo thermally-driven, moisture-mediated reversible transitions between a transparent non-perovskite phase (81.7% visible transparency) with low power output and a deeply coloured perovskite phase (35.4% visible transparency) with high power output. The inorganic perovskites exhibit tunable colours and transparencies, a peak device efficiency above 7%, and a phase transition temperature as low as 105 °C. We demonstrate excellent device stability over repeated phase transition cycles without colour fade or performance degradation. The photovoltaic windows showing both photoactivity and thermochromic features represent key stepping-stones for integration with buildings, automobiles, information displays, and potentially many other technologies.

Thermochromic halide perovskite solar cells

NASA Astrophysics Data System (ADS)

Lin, Jia; Lai, Minliang; Dou, Letian; Kley, Christopher S.; Chen, Hong; Peng, Fei; Sun, Junliang; Lu, Dylan; Hawks, Steven A.; Xie, Chenlu; Cui, Fan; Alivisatos, A. Paul; Limmer, David T.; Yang, Peidong

2018-03-01

Smart photovoltaic windows represent a promising green technology featuring tunable transparency and electrical power generation under external stimuli to control the light transmission and manage the solar energy. Here, we demonstrate a thermochromic solar cell for smart photovoltaic window applications utilizing the structural phase transitions in inorganic halide perovskite caesium lead iodide/bromide. The solar cells undergo thermally-driven, moisture-mediated reversible transitions between a transparent non-perovskite phase (81.7% visible transparency) with low power output and a deeply coloured perovskite phase (35.4% visible transparency) with high power output. The inorganic perovskites exhibit tunable colours and transparencies, a peak device efficiency above 7%, and a phase transition temperature as low as 105 °C. We demonstrate excellent device stability over repeated phase transition cycles without colour fade or performance degradation. The photovoltaic windows showing both photoactivity and thermochromic features represent key stepping-stones for integration with buildings, automobiles, information displays, and potentially many other technologies.

Deep Reductions in Greenhouse Gas Emissions from the California Transportation Sector: Dynamics in Vehicle Fleet and Energy Supply Transitions to Achieve 80% Reduction in Emissions from 1990 Levels by 2050

NASA Astrophysics Data System (ADS)

Leighty, Wayne Waterman

California's "80in50" target for reducing greenhouse gas emissions to 80 percent below 1990 levels by the year 2050 is based on climate science rather than technical feasibility of mitigation. As such, it raises four fundamental questions: is this magnitude of reduction in greenhouse gas emissions possible, what energy system transitions over the next 40 years are necessary, can intermediate policy goals be met on the pathway toward 2050, and does the path of transition matter for the objective of climate change mitigation? Scenarios for meeting the 80in50 goal in the transportation sector are modelled. Specifically, earlier work defining low carbon transport scenarios for the year 2050 is refined by incorporating new information about biofuel supply. Then transition paths for meeting 80in50 scenarios are modelled for the light-duty vehicle sub-sector, with important implications for the timing of action, rate of change, and cumulative greenhouse gas emissions. One aspect of these transitions -- development in the California wind industry to supply low-carbon electricity for plug-in electric vehicles -- is examined in detail. In general, the range of feasible scenarios for meeting the 80in50 target is narrow enough that several common themes are apparent: electrification of light-duty vehicles must occur; continued improvements in vehicle efficiency must be applied to improving fuel economy; and energy carriers must de-carbonize to less than half of the carbon intensity of gasoline and diesel. Reaching the 80in50 goal will require broad success in travel demand reduction, fuel economy improvements and low-carbon fuel supply, since there is little opportunity to increase emission reductions in one area if we experience failure in another. Although six scenarios for meeting the 80in50 target are defined, only one also meets the intermediate target of reducing greenhouse gas emissions to 1990 levels by the year 2020. Furthermore, the transition path taken to reach any one of these scenarios can differ in cumulative emissions by more than 25 percent. Since cumulative emissions are the salient factor for climate change mitigation and the likelihood of success is an important consideration, initiating action immediately to begin the transitions indicated for achieving the 80in50 goal is found to be prudent.

Electronic excitation of carbonyl sulphide (COS) by high-resolution vacuum ultraviolet photoabsorption and electron-impact spectroscopy in the energy region from 4 to 11 eV

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

Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt; Department of Physics, Sophia University, Tokyo 102-8554; Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA

2015-02-14

The electronic state spectroscopy of carbonyl sulphide, COS, has been investigated using high resolution vacuum ultraviolet photoabsorption spectroscopy and electron energy loss spectroscopy in the energy range of 4.0–10.8 eV. The spectrum reveals several new features not previously reported in the literature. Vibronic structure has been observed, notably in the low energy absorption dipole forbidden band assigned to the (4π←3π) ({sup 1}Δ←{sup 1}Σ{sup +}) transition, with a new weak transition assigned to ({sup 1}Σ{sup −}←{sup 1}Σ{sup +}) reported here for the first time. The absolute optical oscillator strengths are determined for ground state to {sup 1}Σ{sup +} and {sup 1}Πmore » transitions. Based on our recent measurements of differential cross sections for the optically allowed ({sup 1}Σ{sup +} and {sup 1}Π) transitions of COS by electron impact, the optical oscillator strength f{sub 0} value and integral cross sections (ICSs) are derived by applying a generalized oscillator strength analysis. Subsequently, ICSs predicted by the scaling are confirmed down to 60 eV in the intermediate energy region. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of carbonyl sulphide in the upper stratosphere (20–50 km)« less

Physical Theory of Voltage Fade in Lithium- and Manganese-Rich Transition Metal Oxides

DOE PAGES

Rinaldo, Steven G.; Gallagher, Kevin G.; Long, Brandon R.; ...

2015-03-04

Lithium- and manganese-rich (LMR) transition metal oxide cathodes are of interest for lithium-ion battery applications due to their increased energy density and decreased cost. However, the advantages in energy density and cost are offset, in part, due to the phenomena of voltage fade. Specifically, the voltage profiles (voltage as a function of capacity) of LMR cathodes transform from a high energy configuration to a lower energy configuration as they are repeatedly charged (Li removed) and discharged (Li inserted). Here, we propose a physical model of voltage fade that accounts for the emergence of a low voltage Li phase due tomore » the introduction of transition metal ion defects within a parent Li phase. The phenomenological model was re-cast in a general form and experimental LMR charge profiles were de-convoluted to extract the evolutionary behavior of various components of LMR capacitance profiles. Evolution of the voltage fade component was found to follow a universal growth curve with a maximal voltage fade capacity of ≈ 20% of the initial total capacity.« less

Mott transition and suppression of orbital fluctuations in orthorhombic 3d1 perovskites.

PubMed

Pavarini, E; Biermann, S; Poteryaev, A; Lichtenstein, A I; Georges, A; Andersen, O K

2004-04-30

Using t(2g) Wannier functions, a low-energy Hamiltonian is derived for orthorhombic 3d(1) transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for noncubic systems. Good agreement with photoemission data is obtained. The interplay of correlation effects and cation covalency (GdFeO3-type distortions) is found to suppress orbital fluctuations in LaTiO3 and even more in YTiO3, and to favor the transition to the insulating state.

Saddle-like topological surface states on the T T'X family of compounds (T , T' = Transition metal, X =Si , Ge)

NASA Astrophysics Data System (ADS)

Singh, Bahadur; Zhou, Xiaoting; Lin, Hsin; Bansil, Arun

2018-02-01

Topological nodal-line semimetals are exotic conductors that host symmetry-protected conducting nodal lines in their bulk electronic spectrum and nontrivial drumhead states on the surface. Based on first-principles calculations and an effective model analysis, we identify the presence of topological nodal-line semimetal states in the low crystalline symmetric T T'X family of compounds (T ,T' = transition metal, X = Si or Ge) in the absence of spin-orbit coupling (SOC). Taking ZrPtGe as an exemplar system, we show that owing to small lattice symmetry this material harbors a single nodal line on the ky=0 plane with large energy dispersion and unique drumhead surface state with a saddlelike energy dispersion. When the SOC is included, the nodal line gaps out and the system transitions to a strong topological insulator state with Z2=(1 ;000 ) . The topological surface state evolves from the drumhead surface state via the sharing of its saddlelike energy dispersion within the bulk energy gap. These features differ remarkably from those of the currently known topological surface states in topological insulators such as Bi2Se3 with Dirac-cone-like energy dispersions.

Radiative transition of hydrogen-like ions in quantum plasma

NASA Astrophysics Data System (ADS)

Hu, Hongwei; Chen, Zhanbin; Chen, Wencong

2016-12-01

At fusion plasma electron temperature and number density regimes of 1 × 103-1 × 107 K and 1 × 1028-1 × 1031/m3, respectively, the excited states and radiative transition of hydrogen-like ions in fusion plasmas are studied. The results show that quantum plasma model is more suitable to describe the fusion plasma than the Debye screening model. Relativistic correction to bound-state energies of the low-Z hydrogen-like ions is so small that it can be ignored. The transition probability decreases with plasma density, but the transition probabilities have the same order of magnitude in the same number density regime.

Responses of energy balance, physiology, and production for transition dairy cows fed with a low-energy prepartum diet during hot season.

PubMed

Su, Huawei; Wang, Yachun; Zhang, Qian; Wang, Fuwei; Cao, Zhijun; Rahman, Muhammad Aziz Ur; Cao, Binghai; Li, Shengli

2013-10-01

Twenty multiparous Chinese Holstein dairy cows calving in hot summer (S group), were compared with 20 similar control cows calving in cool autumn (C group). Diets were the same for both groups; prepartum diets had relatively low energy density. Average temperature-humidity index was 76.5 and 53.0 in summer and autumn, respectively. S group cows had significantly higher rectal temperatures (39.6 vs. 39.0 °C) and respiration rates (79.0 vs. 31.3 breaths/min) than C group, and consumed less feed (prepartum 8.0 vs. 12.3 kg/day, postpartum 16.3 vs. 21.2 kg/day). Calculated energy balance (EB) was -7.98 vs. -5.15 Mcal/day for S group prepartum and postpartum, respectively. In contrast, EB was 1.36 vs. -2.03 Mcal/day for C group prepartum and postpartum, respectively. S group produced significantly less milk than C group by 15.4 % (5.2 kg/day) and 26.8 % (10.2 kg/d) for milk yield and energy-corrected milk, respectively. Percentages of milk fat (3.28 vs. 4.29 %), protein (3.08 vs. 3.33 %), and solids-not-fat (8.46 vs. 8.78 %) were significantly lower for S group. Milk urea nitrogen (19.54 vs. 13.31 mg/dL) was significantly higher in S group. Significantly lower feed efficiency was observed in S group (1.56 vs. 1.66). During the entire transition period, S group had significantly lower circulating glucose levels. S group had significantly higher levels of nonesterified fatty acids (NEFA) prepartum, but after 14 days in milk, NEFA was significantly lower. We conclude that increasing dietary energy density during transition period (especially prepartum) is necessary to minimize adverse effects of hot season.

Dislocation dynamics modelling of the ductile-brittle-transition

NASA Astrophysics Data System (ADS)

Hennecke, Thomas; Hähner, Peter

2009-07-01

Many materials like silicon, tungsten or ferritic steels show a transition between high temperature ductile fracture with stable crack grow and high deformation energy absorption and low temperature brittle fracture in an unstable and low deformation mode, the ductile-brittle-transition. Especially in steels, the temperature transition is accompanied by a strong increase of the measured fracture toughness over a certain temperature range and strong scatter in the toughness data in this transition regime. The change in fracture modes is affected by dynamic interactions between dislocations and the inhomogeneous stress fields of notches and small cracks. In the present work a dislocation dynamics model for the ductile-brittle-transition is proposed, which takes those interactions into account. The model can explain an increase with temperature of apparent toughness in the quasi-brittle regime and different levels of scatter in the different temperature regimes. Furthermore it can predict changing failure sites in materials with heterogeneous microstructure. Based on the model, the effects of crack tip blunting, stress state, external strain rate and irradiation-induced changes in the plastic flow properties can be discussed.

Self-assembly in Dipolar Fluids

NASA Astrophysics Data System (ADS)

Ronti, Michela; Kantorovich, Sofia

We are studying low temperature structural transitions in dipolar hard spheres (DHS), combining grand-canonical Monte Carlo simulations and direct analytical theoretical calculations. DHS is characterized by long-range anisotropic interactions: it consists of a point dipole at the center of a hard sphere. We are interested in low temperature and low density phase behaviour of DHS systems. From a theoretical point of view the process of self-assembly is not responsible for a phase transition; this belief was completely reverted by theoretical studies showing that the process of self-assembly is alone capable to induce phase transition. On the other hand in the last years it was proved that no sign of critical behaviour is observed, implementing efficient and tailored Monte Carlo algorithms. Moreover a theoretical approach based on Density Functional Theory was developed: a series of structural transitions were discovered providing evidence of a hierarchy in the structures on cooling. We are performing free-energy calculations in order to draw the phase diagram of DHS model. Comparing the numerical results with the theoretical ones shed light on the scenario of temperature induced structural transitions in magnetic nanocolloids. Etn-COLLDENSE (H2020-MCSA-ITN-2014, Grant No. 642774).

Mechanism of soft x-ray continuum radiation from low-energy pinch discharges of hydrogen and ultra-low field ignition of solid fuels

NASA Astrophysics Data System (ADS)

Mills, R.; Lotoski, J.; Lu, Y.

2017-09-01

EUV continuum radiation (10-30 nm) arising only from very low energy pulsed pinch gas discharges comprising some hydrogen was first observed at BlackLight Power, Inc. and reproduced at the Harvard Center for Astrophysics (CfA). The source was determined to be due to the transition of H to the lower-energy hydrogen or hydrino state H(1/4) whose emission matches that observed wherein alternative sources were eliminated. The identity of the catalyst that accepts 3 · 27.2 eV from the H to cause the H to H(1/4) transition was determined to HOH versus 3H. The mechanism was elucidated using different oxide-coated electrodes that were selective in forming HOH versus plasma forming metal atoms as well as from the intensity profile that was a mismatch for the multi-body reaction required during 3H catalysis. The HOH catalyst was further shown to give EUV radiation of the same nature by igniting a solid fuel comprising a source of H and HOH catalyst by passing a low voltage, high current through the fuel to produce explosive plasma. No chemical reaction can release such high-energy light. No high field existed to form highly ionized ions that could give radiation in this EUV region that persisted even without power input. This plasma source serves as strong evidence for the existence of the transition of H to hydrino H(1/4) by HOH as the catalyst and a corresponding new power source wherein initial extraordinarily brilliant light-emitting prototypes are already producing photovoltaic generated electrical power. The hydrino product of a catalyst reaction of atomic hydrogen was analyzed by multiple spectroscopic techniques. Moreover, the mH catalyst was identified to be active in astronomical sources such as the Sun, stars and interstellar medium wherein the characteristics of hydrino match those of the dark matter of the Universe.

Driving spin transition at interface: Role of adsorption configurations

NASA Astrophysics Data System (ADS)

Zhang, Yachao

2018-01-01

A clear insight into the electrical manipulation of molecular spins at interface is crucial to the design of molecule-based spintronic devices. Here we report on the electrically driven spin transition in manganocene physisorbed on a metallic surface in two different adsorption configurations predicted by ab initio techniques, including a Hubbard-U correction at the manganese site and accounting for the long-range van der Waals interactions. We show that the application of an electric field at the interface induces a high-spin to low-spin transition in the flat-lying manganocene, while it could hardly alter the high-spin ground state of the standing-up molecule. This phenomenon cannot be explained by either the molecule-metal charge transfer or the local electron correlation effects. We demonstrate a linear dependence of the intra-molecular spin-state splitting on the energy difference between crystal-field splitting and on-site Coulomb repulsion. After considering the molecule-surface binding energy shifts upon spin transition, we reproduce the obtained spin-state energetics. We find that the configuration-dependent responses of the spin-transition originate from the binding energy shifts instead of the variation of the local ligand field. Through these analyses, we obtain an intuitive understanding of the effects of molecule-surface contact on spin-crossover under electrical bias.

Photon energy upconversion through thermal radiation with the power efficiency reaching 16%.

PubMed

Wang, Junxin; Ming, Tian; Jin, Zhao; Wang, Jianfang; Sun, Ling-Dong; Yan, Chun-Hua

2014-11-28

The efficiency of many solar energy conversion technologies is limited by their poor response to low-energy solar photons. One way for overcoming this limitation is to develop materials and methods that can efficiently convert low-energy photons into high-energy ones. Here we show that thermal radiation is an attractive route for photon energy upconversion, with efficiencies higher than those of state-of-the-art energy transfer upconversion under continuous wave laser excitation. A maximal power upconversion efficiency of 16% is achieved on Yb(3+)-doped ZrO2. By examining various oxide samples doped with lanthanide or transition metal ions, we draw guidelines that materials with high melting points, low thermal conductivities and strong absorption to infrared light deliver high upconversion efficiencies. The feasibility of our upconversion approach is further demonstrated under concentrated sunlight excitation and continuous wave 976-nm laser excitation, where the upconverted white light is absorbed by Si solar cells to generate electricity and drive optical and electrical devices.

Multiplet exchange Auger transitions following resonant Auger decays in Ne 1s photoexcitation

NASA Astrophysics Data System (ADS)

Tamenori, Yusuke; Suzuki, Isao H.

2014-07-01

Secondary electron emission with very low kinetic energy (KE) has been measured in the Ne 1s photoexcitation region. A new decay channel for Auger transitions following Ne 1s to 3p excitation has been identified using a two-dimensional mapping technique, in which slow Auger electron signals are displayed as functions of electron kinetic energy and photon energy. Electrons with about 0.68 eV KEs have been ascribed to multiplet exchange Auger electrons from the 2p-2(1S)3d state. This state is formed through the resonant Auger transition from the 1s-13p state, in which the excited 3p electron changes its azimuthal quantum number. Another cascade Auger decay of multiplet exchanging was found as electron emission of about 2.0 eV KEs; 2p-2(1S)4p → 2p-2(3P) + e-. Several cascade decays were found to occur via the photoexcitation into 1s-14p and 1s-15p states.

Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules

DOE PAGES

Yu, Hua-Gen

2015-01-28

We report a rigorous full dimensional quantum dynamics algorithm, the multi-layer Lanczos method, for computing vibrational energies and dipole transition intensities of polyatomic molecules without any dynamics approximation. The multi-layer Lanczos method is developed by using a few advanced techniques including the guided spectral transform Lanczos method, multi-layer Lanczos iteration approach, recursive residue generation method, and dipole-wavefunction contraction. The quantum molecular Hamiltonian at the total angular momentum J = 0 is represented in a set of orthogonal polyspherical coordinates so that the large amplitude motions of vibrations are naturally described. In particular, the algorithm is general and problem-independent. An applicationmore » is illustrated by calculating the infrared vibrational dipole transition spectrum of CH₄ based on the ab initio T8 potential energy surface of Schwenke and Partridge and the low-order truncated ab initio dipole moment surfaces of Yurchenko and co-workers. A comparison with experiments is made. The algorithm is also applicable for Raman polarizability active spectra.« less

Signatures of four-particle correlations associated with exciton-carrier interactions in coherent spectroscopy on bulk GaAs

NASA Astrophysics Data System (ADS)

Webber, D.; Wilmer, B. L.; Liu, X.; Dobrowolska, M.; Furdyna, J. K.; Bristow, A. D.; Hall, K. C.

2016-10-01

Transient four-wave mixing studies of bulk GaAs under conditions of broad bandwidth excitation of primarily interband transitions have enabled four-particle correlations tied to degenerate (exciton-exciton) and nondegenerate (exciton-carrier) interactions to be studied. Real two-dimensional Fourier-transform spectroscopy (2DFTS) spectra reveal a complex response at the heavy-hole exciton emission energy that varies with the absorption energy, ranging from dispersive on the diagonal through absorptive for low-energy interband transitions to dispersive with the opposite sign for interband transitions high above band gap. Simulations using a multilevel model augmented by many-body effects provide excellent agreement with the 2DFTS experiments and indicate that excitation-induced dephasing (EID) and excitation-induced shift (EIS) affect degenerate and nondegenerate interactions equivalently, with stronger exciton-carrier coupling relative to exciton-exciton coupling by approximately an order of magnitude. These simulations also indicate that EID effects are three times stronger than EIS in contributing to the coherent response of the semiconductor.

Quantum-well exciton polariton emission from multi-quantum-well wire structures

NASA Astrophysics Data System (ADS)

Kohl, M.; Heitmann, D.; Grambow, P.; Ploog, K.

The radiative decay of quantum-well exciton (QWE) polaritons in microstructured Al0.3Ga0.7As - GaAs multi-quantum wells (MQW) has been studied by photoluminescence spectroscopy. Periodic wire structures with lateral periodicities a = 250-500 nm and lateral widths t = 100-200 nm have been fabricated by plasma etching. The thickness of the QWs was 13 nm. In the QW wire samples the free-exciton photoluminescence was strongly reduced and the QWE polariton emission was observed as a maximum peaked at a 3 meV higher energy than the free QWE transition. In samples which had only a microstructured cladding layer, the free-exciton photoluminescence was dominant in the spectrum and the QWE polariton emission was observed as a shoulder on the high-energy side of the free QWE transition. In addition, two transitions at the low energy side of the free QWE photoluminescence were present in the microstructured samples, which were related to etching induced states.

Enhancement of quasi-static strain energy harvesters using non-uniform cross-section post-buckled beams

NASA Astrophysics Data System (ADS)

Jiao, Pengcheng; Borchani, Wassim; Hasni, Hassene; Lajnef, Nizar

2017-08-01

Thanks to their efficiency enhancement systems based on post-buckled structural elements have been extensively used in many applications such as actuation, remote sensing and energy harvesting. The post-buckling snap-through behavior of bilaterally constrained beams has been exploited to create sensing or energy harvesting mechanisms for quasi-static applications. The conversion mechanism has been used to transform low-rate and low-frequency excitations into high-rate motions. Electric energy has been generated from such high-rate motions using piezoelectric transducers. However, lack of control over the post-buckling behavior severely limits the mechanism’s efficiency. This study aims to maximize the levels of harvestable power by controlling the location of snap-throughs along the beam at different buckling transitions. Since the snap-through location cannot be controlled by tuning the geometric properties of a uniform beam, non-uniform cross-sections are examined. An energy-based theoretical model is herein developed to predict the post-buckling response of non-prismatic beams. The total potential energy is minimized under constraints that represent the physical confinement of the beam between the lateral boundaries. The experimentally validated results show that changing the shape and geometric dimensions of non-uniform beams allows for the accurate controlling of the snap-through location at different buckling transitions. A 78.59% improvement in harvested energy levels has been achieved by optimization of beam shape.

Effect of leading-edge roughness on stability and transition of wind turbine blades

NASA Astrophysics Data System (ADS)

Kutz, Douglas; Freels, Justin; Hidore, John; White, Edward

2011-11-01

Over time, wind turbine blades erode due to impacts with sand and other debris. The resulting surface roughness degrades the blades' aerodynamic performance. Experimental studies conducted at the Texas A&M University Low-Speed Wind Tunnel examine roughness effects using a 2D NACA 63-418 airfoil with interchangeable leading edges of varying roughness at chord Reynolds numbers up to 3 . 0 ×106 . These data reveal decreased CL , max and increased CD , min as roughness increases. At very high roughness levels, even the lift curve slope is reduced. To better understand these findings and improve modeling of roughness effects, extensive boundary layer measurements including surface-mounted hotfilms and boundary-layer velocity profiles are used to assess how laminar-to-turbulent transition is promoted by roughness. As expected, roughness accelerates transition. Tollmien-Schlichting (TS) transition is observed only for a smooth leading edge while bypass transition is observed for the moderate and high roughness levels. Results are compared to N-factor transition predictions generated with software used by the wind industry. Predictions are successful for the smooth leading edge but even the low roughness level prevents correct transition prediction using TS-based methods. Support for this work by Vestas Technology Americas, Inc., is gratefully acknowledged as is the support of the wind-energy research group and the Low-Speed Wind Tunnel staff.

Surface hopping, transition state theory and decoherence. I. Scattering theory and time-reversibility

NASA Astrophysics Data System (ADS)

Jain, Amber; Herman, Michael F.; Ouyang, Wenjun; Subotnik, Joseph E.

2015-10-01

We provide an in-depth investigation of transmission coefficients as computed using the augmented-fewest switches surface hopping algorithm in the low energy regime. Empirically, microscopic reversibility is shown to hold approximately. Furthermore, we show that, in some circumstances, including decoherence on top of surface hopping calculations can help recover (as opposed to destroy) oscillations in the transmission coefficient as a function of energy; these oscillations can be studied analytically with semiclassical scattering theory. Finally, in the spirit of transition state theory, we also show that transmission coefficients can be calculated rather accurately starting from the curve crossing point and running trajectories forwards and backwards.

Finger-gate manipulated quantum transport in Dirac materials

NASA Astrophysics Data System (ADS)

Kleftogiannis, Ioannis; Tang, Chi-Shung; Cheng, Shun-Jen

2015-05-01

We investigate the quantum transport properties of multichannel nanoribbons made of materials described by the Dirac equation, under an in-plane magnetic field. In the low energy regime, positive and negative finger-gate potentials allow the electrons to make intra-subband transitions via hole-like or electron-like quasibound states (QBS), respectively, resulting in dips in the conductance. In the high energy regime, double dip structures in the conductance are found, attributed to spin-flip or spin-nonflip inter-subband transitions through the QBSs. Inverting the finger-gate polarity offers the possibility to manipulate the spin polarized electronic transport to achieve a controlled spin-switch.

Diffraction of electrons at intermediate energies: The role of phonons

NASA Astrophysics Data System (ADS)

Ascolani, H.; Zampieri, G.

1996-07-01

The intensity of electrons reflected ``elastically'' from crystalline surfaces presents two regimes: the low-energy or LEED regime (<500 eV), in which the electrons are reflected along the Bragg directions, and the intermediate-energy or XPD/AED regime (>500 eV), in which the maxima of intensity are along the main crystallographic axes. We present a model which explains this transition in terms of the excitation/absorption of phonons during the scattering.

Modeling and control of distributed energy systems during transition between grid connected and standalone modes

NASA Astrophysics Data System (ADS)

Arafat, Md Nayeem

Distributed generation systems (DGs) have been penetrating into our energy networks with the advancement in the renewable energy sources and energy storage elements. These systems can operate in synchronism with the utility grid referred to as the grid connected (GC) mode of operation, or work independently, referred to as the standalone (SA) mode of operation. There is a need to ensure continuous power flow during transition between GC and SA modes, referred to as the transition mode, in operating DGs. In this dissertation, efficient and effective transition control algorithms are developed for DGs operating either independently or collectively with other units. Three techniques are proposed in this dissertation to manage the proper transition operations. In the first technique, a new control algorithm is proposed for an independent DG which can operate in SA and GC modes. The proposed transition control algorithm ensures low total harmonic distortion (THD) and less voltage fluctuation during mode transitions compared to the other techniques. In the second technique, a transition control is suggested for a collective of DGs operating in a microgrid system architecture to improve the reliability of the system, reduce the cost, and provide better performance. In this technique, one of the DGs in a microgrid system, referred to as a dispatch unit , takes the additional responsibility of mode transitioning to ensure smooth transition and supply/demand balance in the microgrid. In the third technique, an alternative transition technique is proposed through hybridizing the current and droop controllers. The proposed hybrid transition control technique has higher reliability compared to the dispatch unit concept. During the GC mode, the proposed hybrid controller uses current control. During the SA mode, the hybrid controller uses droop control. During the transition mode, both of the controllers participate in formulating the inverter output voltage but with different weights or coefficients. Voltage source inverters interfacing the DGs as well as the proposed transition control algorithms have been modeled to analyze the stability of the algorithms in different configurations. The performances of the proposed algorithms are verified through simulation and experimental studies. It has been found that the proposed control techniques can provide smooth power flow to the local loads during the GC, SA and transition modes.

FVB Energy Inc. Technical Assistance Project

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

DeSteese, John G.

2011-05-17

The request made by FVB asked for advice and analysis regarding the value of recapturing the braking energy of trains operating on electric light rail transit systems. A specific request was to evaluate the concept of generating hydrogen by electrolysis. The hydrogen would, in turn, power fuel cells that could supply electric energy back into the system for train propulsion or, possibly, also to the grid. To allow quantitative assessment of the potential resource, analysis focused on operations of the SoundTransit light rail system in Seattle, Washington. An initial finding was that the full cycle efficiency of producing hydrogen asmore » the medium for capturing and reusing train braking energy was quite low (< 20%) and, therefore, not likely to be economically attractive. As flywheel energy storage is commercially available, the balance of the analysis focused the feasibility of using this alternative on the SoundTransit system. It was found that an investment in a flywheel with a 25-kWh capacity of the type manufactured by Beacon Power Corporation (BPC) would show a positive 20-year net present value (NPV) based on the current frequency of train service. The economic attractiveness of this option would increase initially if green energy subsidies or rebates were applicable and, in the future, as the planned frequency of train service grows.« less

Vertical melting of a stack of membranes

NASA Astrophysics Data System (ADS)

Borelli, M. E. S.; Kleinert, H.; Schakel, A. M. J.

2001-02-01

A stack of tensionless membranes with nonlinear curvature energy and vertical harmonic interaction is studied. At low temperatures, the system forms a lamellar phase. At a critical temperature, the stack disorders vertically in a melting-like transition.

Eliminating the non-Gaussian spectral response of X-ray absorbers for transition-edge sensors

NASA Astrophysics Data System (ADS)

Yan, Daikang; Divan, Ralu; Gades, Lisa M.; Kenesei, Peter; Madden, Timothy J.; Miceli, Antonino; Park, Jun-Sang; Patel, Umeshkumar M.; Quaranta, Orlando; Sharma, Hemant; Bennett, Douglas A.; Doriese, William B.; Fowler, Joseph W.; Gard, Johnathon D.; Hays-Wehle, James P.; Morgan, Kelsey M.; Schmidt, Daniel R.; Swetz, Daniel S.; Ullom, Joel N.

2017-11-01

Transition-edge sensors (TESs) as microcalorimeters for high-energy-resolution X-ray spectroscopy are often fabricated with an absorber made of materials with high Z (for X-ray stopping power) and low heat capacity (for high resolving power). Bismuth represents one of the most compelling options. TESs with evaporated bismuth absorbers have shown spectra with undesirable and unexplained low-energy tails. We have developed TESs with electroplated bismuth absorbers over a gold layer that are not afflicted by this problem and that retain the other positive aspects of this material. To better understand these phenomena, we have studied a series of TESs with gold, gold/evaporated bismuth, and gold/electroplated bismuth absorbers, fabricated on the same die with identical thermal coupling. We show that the bismuth morphology is linked to the spectral response of X-ray TES microcalorimeters.

Eliminating the non-Gaussian spectral response of X-ray absorbers for transition-edge sensors

DOE PAGES

Divan, Ralu; Gades, Lisa M.; Kenesei, Peter; ...

2017-11-08

Transition-edge sensors (TESs) as microcalorimeters for high-energy-resolution X-ray spectroscopy are often fabricated with an absorber made of materials with high Z (for X-ray stopping power) and low heat capacity (for high resolving power). Bismuth represents one of the most compelling options. TESs with evaporated bismuth absorbers have shown spectra with undesirable and unexplained low-energy tails. We have developed TESs with electroplated bismuth absorbers over a gold layer that are not afflicted by this problem and that retain the other positive aspects of this material. To better understand these phenomena, we have studied a series of TESs with gold, gold/evaporated bismuth,more » and gold/electroplated bismuth absorbers, fabricated on the same die with identical thermal coupling. Lastly, we show that the bismuth morphology is linked to the spectral response of X-ray TES microcalorimeters.« less

Determining partial differential cross sections for low-energy electron photodetachment involving conical intersections using the solution of a Lippmann-Schwinger equation constructed with standard electronic structure techniques.

PubMed

Han, Seungsuk; Yarkony, David R

2011-05-07

A method for obtaining partial differential cross sections for low energy electron photodetachment in which the electronic states of the residual molecule are strongly coupled by conical intersections is reported. The method is based on the iterative solution to a Lippmann-Schwinger equation, using a zeroth order Hamiltonian consisting of the bound nonadiabatically coupled residual molecule and a free electron. The solution to the Lippmann-Schwinger equation involves only standard electronic structure techniques and a standard three-dimensional free particle Green's function quadrature for which fast techniques exist. The transition dipole moment for electron photodetachment, is a sum of matrix elements each involving one nonorthogonal orbital obtained from the solution to the Lippmann-Schwinger equation. An expression for the electron photodetachment transition dipole matrix element in terms of Dyson orbitals, which does not make the usual orthogonality assumptions, is derived.

Eliminating the non-Gaussian spectral response of X-ray absorbers for transition-edge sensors

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

Divan, Ralu; Gades, Lisa M.; Kenesei, Peter

Transition-edge sensors (TESs) as microcalorimeters for high-energy-resolution X-ray spectroscopy are often fabricated with an absorber made of materials with high Z (for X-ray stopping power) and low heat capacity (for high resolving power). Bismuth represents one of the most compelling options. TESs with evaporated bismuth absorbers have shown spectra with undesirable and unexplained low-energy tails. We have developed TESs with electroplated bismuth absorbers over a gold layer that are not afflicted by this problem and that retain the other positive aspects of this material. To better understand these phenomena, we have studied a series of TESs with gold, gold/evaporated bismuth,more » and gold/electroplated bismuth absorbers, fabricated on the same die with identical thermal coupling. Lastly, we show that the bismuth morphology is linked to the spectral response of X-ray TES microcalorimeters.« less

The structural and optical properties of GaSb/InGaAs type-II quantum dots grown on InP (100) substrate

PubMed Central

2012-01-01

We have investigated the structural and optical properties of type-II GaSb/InGaAs quantum dots [QDs] grown on InP (100) substrate by molecular beam epitaxy. Rectangular-shaped GaSb QDs were well developed and no nanodash-like structures which could be easily found in the InAs/InP QD system were formed. Low-temperature photoluminescence spectra show there are two peaks centered at 0.75eV and 0.76ev. The low-energy peak blueshifted with increasing excitation power is identified as the indirect transition from the InGaAs conduction band to the GaSb hole level (type-II), and the high-energy peak is identified as the direct transition (type-I) of GaSb QDs. This material system shows a promising application on quantum-dot infrared detectors and quantum-dot field-effect transistor. PMID:22277096

Distinct nature of orbital-selective Mott phases dominated by low-energy local spin fluctuations

NASA Astrophysics Data System (ADS)

Song, Ze-Yi; Jiang, Xiu-Cai; Lin, Hai-Qing; Zhang, Yu-Zhong

2017-12-01

Quantum orbital-selective Mott (OSM) transitions are investigated within dynamical mean-field theory based on a two-orbital Hubbard model with different bandwidth at half filling. We find two distinct OSM phases both showing coexistence of itinerant electrons and localized spins, dependent on whether the Hund's coupling is full or of Ising type. The critical values and the nature of the OSM transitions are efficiently determined by entanglement entropy. We reveal that vanishing of the Kondo energy scale evidenced by absence of local spin fluctuations at low frequency in local dynamical spin susceptibility is responsible for the appearance of non-Fermi-liquid OSM phase in Ising Hund's coupling case. We argue that this scenario can also be applied to account for emergent quantum non-Fermi liquid in the one-band Hubbard model when short-range antiferromagnetic order is considered.

Probing long-range structural order in SnPc/Ag(111) by umklapp process assisted low-energy angle-resolved photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Jauernik, Stephan; Hein, Petra; Gurgel, Max; Falke, Julian; Bauer, Michael

2018-03-01

Laser-based angle-resolved photoelectron spectroscopy is performed on tin-phthalocyanine (SnPc) adsorbed on silver Ag(111). Upon adsorption of SnPc, strongly dispersing bands are observed which are identified as secondary Mahan cones formed by surface umklapp processes acting on photoelectrons from the silver substrate as they transit through the ordered adsorbate layer. We show that the photoemission data carry quantitative structural information on the adsorbate layer similar to what can be obtained from a conventional low-energy electron diffraction (LEED) study. More specifically, we compare photoemission data and LEED data probing an incommensurate-to-commensurate structural phase transition of the adsorbate layer. Based on our results we propose that Mahan-cone spectroscopy operated in a pump-probe configuration can be used in the future to probe structural dynamics at surfaces with a temporal resolution in the sub-100-fs regime.

On the enhanced sampling over energy barriers in molecular dynamics simulations.

PubMed

Gao, Yi Qin; Yang, Lijiang

2006-09-21

We present here calculations of free energies of multidimensional systems using an efficient sampling method. The method uses a transformed potential energy surface, which allows an efficient sampling of both low and high energy spaces and accelerates transitions over barriers. It allows efficient sampling of the configuration space over and only over the desired energy range(s). It does not require predetermined or selected reaction coordinate(s). We apply this method to study the dynamics of slow barrier crossing processes in a disaccharide and a dipeptide system.

Consistent calculation of the screening and exchange effects in allowed β- transitions

NASA Astrophysics Data System (ADS)

Mougeot, X.; Bisch, C.

2014-07-01

The atomic exchange effect has previously been demonstrated to have a great influence at low energy on the Pu241 β- transition. The screening effect has been given as a possible explanation for a remaining discrepancy. Improved calculations have been made to consistently evaluate these two atomic effects, compared here to the recent high-precision measurements of Pu241 and Ni63 β spectra. In this paper a screening correction has been defined to account for the spatial extension of the electron wave functions. Excellent overall agreement of about 1% from 500 eV to the end-point energy has been obtained for both β spectra, which demonstrates that a rather simple β decay model for allowed transitions, including atomic effects within an independent-particle model, is sufficient to describe well the current most precise measurements.

MRCI study on transition dipole moments and transition probabilities of 18 low-lying states of CP+ cation

NASA Astrophysics Data System (ADS)

Zhou, Dan; Wang, Kedong; Li, Xue

2018-07-01

This study calculates the potential energy curves of 18 Λ-S and 50 Ω states, which arise from the C(3Pg) + P+(3Pg) dissociation channel of the CP+ cation. The calculations are made using the CASSCF method, followed by the icMRCI approach with the Davidson correction. Core-valence correlation and scalar relativistic corrections, as well as extrapolation to the complete basis set limit are included. The transition dipole moments are computed for 25 pairs of Λ-S states. The spin-orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The Franck-Condon factors and Einstein coefficients of emissions are calculated. Radiative lifetimes are obtained for several vibrational levels of some states. The transitions are evaluated and spectroscopic measurement schemes for observing these Λ-S states are proposed. The potential energy curves, spectroscopic constants, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very accurate and reliable. Because no experimental observations are currently available, the results obtained here can be used as guidelines for the detection of these states in appropriate spectroscopy experiments, in particular for observations in stellar atmospheres and in interstellar space.

Information dynamics in living systems: prokaryotes, eukaryotes, and cancer.

PubMed

Frieden, B Roy; Gatenby, Robert A

2011-01-01

Living systems use information and energy to maintain stable entropy while far from thermodynamic equilibrium. The underlying first principles have not been established. We propose that stable entropy in living systems, in the absence of thermodynamic equilibrium, requires an information extremum (maximum or minimum), which is invariant to first order perturbations. Proliferation and death represent key feedback mechanisms that promote stability even in a non-equilibrium state. A system moves to low or high information depending on its energy status, as the benefit of information in maintaining and increasing order is balanced against its energy cost. Prokaryotes, which lack specialized energy-producing organelles (mitochondria), are energy-limited and constrained to an information minimum. Acquisition of mitochondria is viewed as a critical evolutionary step that, by allowing eukaryotes to achieve a sufficiently high energy state, permitted a phase transition to an information maximum. This state, in contrast to the prokaryote minima, allowed evolution of complex, multicellular organisms. A special case is a malignant cell, which is modeled as a phase transition from a maximum to minimum information state. The minimum leads to a predicted power-law governing the in situ growth that is confirmed by studies measuring growth of small breast cancers. We find living systems achieve a stable entropic state by maintaining an extreme level of information. The evolutionary divergence of prokaryotes and eukaryotes resulted from acquisition of specialized energy organelles that allowed transition from information minima to maxima, respectively. Carcinogenesis represents a reverse transition: of an information maximum to minimum. The progressive information loss is evident in accumulating mutations, disordered morphology, and functional decline characteristics of human cancers. The findings suggest energy restriction is a critical first step that triggers the genetic mutations that drive somatic evolution of the malignant phenotype.

Background suppressed measurements of the Low Energy CVV Auger transitions in Cu and Ag(100)

NASA Astrophysics Data System (ADS)

Shastry, K.; Mukherjee Mukherjee, S.; Kalaskar, S.; Hulbert, S. L.; Bartynski, B. R.; Weiss, A. H.

2010-10-01

Low energy Auger lineshapes are difficult to measure because they sit on a large background due to secondary electrons arising from loss processes unrelated to the Auger mechanism. Auger photoelectron coincidence spectroscopy (APECS) was used to the spectrum of the MVV and NVV Auger peaks and associated low energy tails (LETs) in Cu and Ag (100) respectively. The backgrounds due to secondary electrons unrelated to the auger process were suppressed by measuring the Auger spectra in coincidence with the M and N core levels. The APECS measurements reveal a well formed Auger peak at 40 and 60 eV for Cu and Ag respectively accompanied by a significant Auger related intensity in the low energy region. Spectra obtained using APECS are compared with Positron Annihilation Induced Auger Electron Spectroscopy (PAES) measurements which also show a large LET. The LET is discussed in terms of extrinsic mechanisms in which the electrons from the peak lose energy as they propagate to the sample surface and intrinsic mechanisms in which multi- electron auger processes distribute the energy gained by filling of the core hole to multiple electrons.

Ultra-high-rate pseudocapacitive energy storage in two-dimensional transition metal carbides

NASA Astrophysics Data System (ADS)

Lukatskaya, Maria R.; Kota, Sankalp; Lin, Zifeng; Zhao, Meng-Qiang; Shpigel, Netanel; Levi, Mikhael D.; Halim, Joseph; Taberna, Pierre-Louis; Barsoum, Michel W.; Simon, Patrice; Gogotsi, Yury

2017-08-01

The use of fast surface redox storage (pseudocapacitive) mechanisms can enable devices that store much more energy than electrical double-layer capacitors (EDLCs) and, unlike batteries, can do so quite rapidly. Yet, few pseudocapacitive transition metal oxides can provide a high power capability due to their low intrinsic electronic and ionic conductivity. Here we demonstrate that two-dimensional transition metal carbides (MXenes) can operate at rates exceeding those of conventional EDLCs, but still provide higher volumetric and areal capacitance than carbon, electrically conducting polymers or transition metal oxides. We applied two distinct designs for MXene electrode architectures with improved ion accessibility to redox-active sites. A macroporous Ti3C2Tx MXene film delivered up to 210 F g-1 at scan rates of 10 V s-1, surpassing the best carbon supercapacitors known. In contrast, we show that MXene hydrogels are able to deliver volumetric capacitance of ˜1,500 F cm-3 reaching the previously unmatched volumetric performance of RuO2.

Atomic data from the IRON Project. XXXII. On the accuracy of the effective collision strength for the electron impact excitation of the quadrupole transition in AR III

NASA Astrophysics Data System (ADS)

Galavís, M. E.; Mendoza, C.; Zeippen, C. J.

1998-12-01

Since te[Burgess et al. (1997)]{bur97} have recently questioned the accuracy of the effective collision strength calculated in the IRON Project for the electron impact excitation of the 3ssp23p sp4 \\ sp1 D -sp1 S quadrupole transition in Ar iii, an extended R-matrix calculation has been performed for this transition. The original 24-state target model was maintained, but the energy regime was increased to 100 Ryd. It is shown that in order to ensure convergence of the partial wave expansion at such energies, it is necessary to take into account partial collision strengths up to L=30 and to ``top-up'' with a geometric series procedure. By comparing effective collision strengths, it is found that the differences from the original calculation are not greater than 25% around the upper end of the common temperature range and that they are much smaller than 20% over most of it. This is consistent with the accuracy rating (20%) previously assigned to transitions in this low ionisation system. Also the present high-temperature limit agrees fairly well (15%) with the Coulomb-Born limit estimated by Burgess et al., thus confirming our previous accuracy rating. It appears that Burgess et al., in their data assessment, have overextended the low-energy behaviour of our reduced effective collision strength to obtain an extrapolated high-temperature limit that appeared to be in error by a factor of 2.

Giant Magnetoelectric Energy Conversion Utilizing Inter-Ferroelectric Phase Transformations in Ferroics

NASA Astrophysics Data System (ADS)

Finkel, Peter; Staruch, Margo

Phase transition-based electromechanical transduction permits achieving a non-resonant broadband mechanical energy conversion see (Finkel et al Actuators, 5 [1] 2. (2015)) , the idea is based on generation high energy density per cycle , at least 100x of magnitude larger than linear piezoelectric type generators in stress biased [011]cut relaxor ferroelectric Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PIN-PMN-PT) single crystal can generate reversible strain >0.35% at remarkably low fields (0.1 MV/m) for tens of millions of cycles. Recently we demonstrated that large strain and polarization rotation can be generated for over 40 x 106cycles with little fatigue by realization of reversible ferroelectric-ferroelectric phase transition in [011] cut PIN-PMN-PT relaxor ferroelectric single crystal while sweeping through the transition with a low applied electric field <0.18 MV/m under mechanical stress. This methodology was extended in the present work to propose magnetoelectric (ME) composite hybrid system comprised of highly magnetostrictive alloymFe81.4Ga18.6 (Galfenol), and lead indium niobate-lead magnesium niobate-lead titanate (PIN-PMN-PT) domain engineered relaxor ferroelectric single crystal. A small time-varying magnetic field applied to this system causes the magnetostrictive element to expand, and the resulting stress forces the phase change in the relaxor ferroelectric single crystal. ME coupling coefficient was fond to achieve 80 V/cm Oe near the FR-FO phase transition that is at least 100X of magnitude higher than any currently reported values.

Tetraneutron: Rigorous continuum calculation

NASA Astrophysics Data System (ADS)

Deltuva, A.

2018-07-01

The four-neutron system is studied using exact continuum equations for transition operators and solving them in the momentum-space framework. A resonant behavior is found for strongly enhanced interaction but not a the physical strength, indicating the absence of an observable tetraneutron resonance, in contrast to a number of earlier works. As the transition operators acquire large values at low energies, it is conjectured that this behavior may explain peaks in many-body reactions even without a resonance.

Triaxiality of neutron-rich 84,86,88Ge from low-energy nuclear spectra

NASA Astrophysics Data System (ADS)

Lettmann, M.; Werner, V.; Pietralla, N.; Doornenbal, P.; Obertelli, A.; Rodríguez, T. R.; Sieja, K.; 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.; Caroll, R. J.; Chung, L. X.; Cortés, M. L.; Dewald, M.; Ding, B.; Flavigny, F.; Franchoo, S.; Górska, M.; Gottardo, A.; Jungclaus, A.; Lee, J.; Linh, B. D.; Liu, J.; Liu, Z.; Lizarazo, C.; Momiyama, S.; Moschner, K.; Nagamine, S.; Nakatsuka, N.; Nita, C.; Nobs, C. R.; Olivier, L.; Patel, Z.; Podolyák, Zs.; Rudigier, M.; Saito, T.; Shand, C.; Söderström, P.-A.; Stefan, I.; Vaquero, V.; Wimmer, K.; Xu, Z.

2017-07-01

γ -ray transitions between low-spin states of the neutron-rich 84,86,88Ge were measured by means of in-flight γ -ray spectroscopy at 270 MeV/u. Excited 61+,41,2 + , and 21,2 + states of Ge,8684 and 41+ and 21,2 + states of 88Ge were observed. Furthermore, a candidate for a 31+ state of 86Ge was identified. This state plays a key role in the discussion of ground-state triaxiality of 86Ge, along with other features of its low-energy level scheme. A new region of triaxially deformed nuclei is proposed in the Ge isotopic chain.

High-resolution X-ray emission spectroscopy with transition-edge sensors: present performance and future potential

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

Uhlig, J.; Doriese, W. B.; Fowler, J. W.

2015-04-21

X-ray emission spectroscopy (XES) is a powerful element-selective tool to analyze the oxidation states of atoms in complex compounds, determine their electronic configuration, and identify unknown compounds in challenging environments. Until now the low efficiency of wavelength-dispersive X-ray spectrometer technology has limited the use of XES, especially in combination with weaker laboratory X-ray sources. More efficient energy-dispersive detectors have either insufficient energy resolution because of the statistical limits described by Fano or too low counting rates to be of practical use. This paper updates an approach to high-resolution X-ray emission spectroscopy that uses a microcalorimeter detector array of superconducting transition-edgemore » sensors (TESs). TES arrays are discussed and compared with conventional methods, and shown under which circumstances they are superior. It is also shown that a TES array can be integrated into a table-top time-resolved X-ray source and a soft X-ray synchrotron beamline to perform emission spectroscopy with good chemical sensitivity over a very wide range of energies.« less

Magnetic properties of transition metal fluorides MF2 (M=Mn, Fe, Co, Ni) via high-energy photon diffraction

NASA Astrophysics Data System (ADS)

Strempfer, J.; Rütt, U.; Bayrakci, S.; Brückel, Th.; Jauch, W.

2004-01-01

We present an overview of recent results from nonresonant magnetic diffraction experiments on the antiferromagnetic compounds MnF2, FeF2, CoF2, and NiF2 using high-energy synchrotron radiation of photon energies above 100 keV. New results are presented on the determination of the spin and of the L/S ratio for CoF2 and NiF2. For CoF2, the saturation value of the long-range-ordered pure spin Sz component Sz=1.11(1) is considerably lower than the value Sz=3/2 for the free Co2+ ion. This is in contrast to our results for NiF2, where the full spin of the free transition-metal ion was found, Sz=0.98(1). The temperature dependence of the magnetization in the critical region as well as in the low-temperature region is also presented. For all compounds, Ising behavior is found in the critical regime, whereas the crossover to the low-temperature spin-wave behavior varies. We attribute this to different anisotropies in this series of compounds.

Slowdown of Interhelical Motions Induces a Glass Transition in RNA

PubMed Central

Frank, Aaron T.; Zhang, Qi; Al-Hashimi, Hashim M.; Andricioaei, Ioan

2015-01-01

RNA function depends crucially on the details of its dynamics. The simplest RNA dynamical unit is a two-way interhelical junction. Here, for such a unit—the transactivation response RNA element—we present evidence from molecular dynamics simulations, supported by nuclear magnetic resonance relaxation experiments, for a dynamical transition near 230 K. This glass transition arises from the freezing out of collective interhelical motional modes. The motions, resolved with site-specificity, are dynamically heterogeneous and exhibit non-Arrhenius relaxation. The microscopic origin of the glass transition is a low-dimensional, slow manifold consisting largely of the Euler angles describing interhelical reorientation. Principal component analysis over a range of temperatures covering the glass transition shows that the abrupt slowdown of motion finds its explanation in a localization transition that traps probability density into several disconnected conformational pools over the low-dimensional energy landscape. Upon temperature increase, the probability density pools then flood a larger basin, akin to a lakes-to-sea transition. Simulations on transactivation response RNA are also used to backcalculate inelastic neutron scattering data that match previous inelastic neutron scattering measurements on larger and more complex RNA structures and which, upon normalization, give temperature-dependent fluctuation profiles that overlap onto a glass transition curve that is quasi-universal over a range of systems and techniques. PMID:26083927

Energy Switching Threshold for Climatic Benefits

NASA Astrophysics Data System (ADS)

Zhang, X.; Cao, L.; Caldeira, K.

2013-12-01

Climate change is one of the great challenges facing humanity currently and in the future. Its most severe impacts may still be avoided if efforts are made to transform current energy systems (1). A transition from the global system of high Greenhouse Gas (GHG) emission electricity generation to low GHG emission energy technologies is required to mitigate climate change (2). Natural gas is increasingly seen as a choice for transitions to renewable sources. However, recent researches in energy and climate puzzled about the climate implications of relying more energy on natural gas. On one hand, a shift to natural gas is promoted as climate mitigation because it has lower carbon per unit energy than coal (3). On the other hand, the effect of switching to natural gas on nuclear-power and other renewable energies development may offset benefits from fuel-switching (4). Cheap natural gas is causing both coal plants and nuclear plants to close in the US. The objective of this study is to measure and evaluate the threshold of energy switching for climatic benefits. We hypothesized that the threshold ratio of energy switching for climatic benefits is related to GHGs emission factors of energy technologies, but the relation is not linear. A model was developed to study the fuel switching threshold for greenhouse gas emission reduction, and transition from coal and nuclear electricity generation to natural gas electricity generation was analyzed as a case study. The results showed that: (i) the threshold ratio of multi-energy switching for climatic benefits changes with GHGs emission factors of energy technologies. (ii)The mathematical relation between the threshold ratio of energy switching and GHGs emission factors of energies is a curved surface function. (iii) The analysis of energy switching threshold for climatic benefits can be used for energy and climate policy decision support.

Nutritional status of adolescents in the context of the Moroccan nutritional transition: the role of parental education.

PubMed

López, Pilar Montero; Anzid, Karim; Cherkaoui, Mohamed; Baali, Abdellatif; Lopez, Santiago Rodriguez

2012-07-01

In Morocco, the beginning of the nutritional transition is closely linked to social and economic transformations and changes in behaviour and traditional lifestyles. The objective of this study is to describe the current pattern of food consumption and the nutritional status of adolescents in the province of Ouarzazate and its association with parents' educational level. The sample comprises 327 high school students from Ouarzazate: 135 (41.3%) boys and 192 (58.7%) girls (age range 15-20 years). For both boys and girls, the results show lower height and BMI z-scores than the WHO reference values. Adolescents whose parents have a low educational level have lower height/age and BMI/age z-scores than those whose fathers have a high educational level. No differences are observed in total daily energy intake depending on fathers' educational level, but the energy provided by lipids is higher in adolescents whose fathers have a high educational background. The quality of fats consumed (MUFA+PUFA/SFA) is better among those boys whose fathers have low education, but no differences are observed for girls. The process of nutritional transition is not uniform in the sample, but depends on the socioeconomic characteristics of population groups, which include, among others, accessibility of certain food, differences in habits and lifestyles related to energy expenditure, and higher prevalence of overweight and obesity in more favoured groups.

Low-carbon yak cheese: transition to biogas in a Himalayan socio-technical niche

PubMed Central

Campbell, Ben; Sallis, Paul

2013-01-01

This study looks at how potential for resilient low-carbon solutions can be understood and enhanced in the diverse environmental, economic and socio-political contexts in which actual scenarios of energy needs and diverse development pathways take shape. It discusses socio-technical transition approaches to assist implementation of a biogas digester system. This will replace fuelwood use in the high forests of Central Nepal, where yak cheese production provides livelihood income but is under threat from the Langtang National Park, which is concerned to protect biodiversity. Alternatives for digester design are discussed, and the consultative issues for deliberative processes among stakeholders’ varied agendas raised. PMID:24427516

The Elum Project: A Network of UK Sites to Understand Land-Use Transitions to Bioenergy and Their Implications for Greenhouse Gas Balance and Carbon Cycling

NASA Astrophysics Data System (ADS)

Harris, Z. M.; Alberti, G.; Bottoms, E.; Rowe, R.; Parmar, K.; Marshall, R.; Elias, D.; Smith, P.; Dondini, M.; Pogson, M.; Richards, M.; Finch, J.; Ineson, P.; Keane, B.; Perks, M.; Wilkinson, M.; Yamulki, S.; Donnison, I.; Farrar, K.; Massey, A.; McCalmont, J.; Drewer, J.; Sohi, S.; McNamara, N.; Taylor, G.

2014-12-01

Rising anthropogenic greenhouse gas (GHG) emissions coupled with an increasing need to address energy security are resulting in the development of cleaner, more sustainable alternatives to traditional fossil fuel sources. Bioenergy crops have been proposed to be able to mitigate the effects of climate change as well as provide increased energy security. The aim of this project is to assess the impact of land conversion to second generation non-food bioenergy crops on GHG balance for several land use transitions, including from arable, grassland and forest. A network of 6 sites was established across the UK to assess the processes underpinning GHG balance and to provide input data to a model being used to assess the sustainability of different land use transitions. Monthly analysis of soil GHGs shows that carbon dioxide contributes most to the global warming potential of these bioenergy crops, irrespective of transition. Nitrous oxide emissions were low for all crops except arable cropping and methane emissions were very low for all sites. Nearly all sites have shown a significant decrease in CO2 flux from the control land use. Eddy flux approaches, coupled with soil assessments show that for the transition from grassland to SRC willow there is a significant reduction in GHG emissions from soil and a negative net ecosystem exchange due to increased GPP and ecosystem respiration. These results suggest for this land use transition to bioenergy in a UK specific context, there may be a net benefit for ecosystem GHG exchange of transition to bioenergy Finally we are developing a meta-modelling tool to allow land use managers to make location-specific, informed decisions about land use change to bioenergy. This work is based on the Ecosystem Land Use Modelling & Soil Carbon GHG Flux Trial (ELUM) project, which was commissioned and funded by the Energy Technologies Institute (ETI). This project is co-ordinated by the Centre for Ecology & Hydrology (www.elum.ac.uk).

Zero Emission Bay Area (ZEBA) Fuel Cell Bus Demonstration Results. Fourth Report

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

Eudy, Leslie; Post, Matthew

This report presents results of a demonstration of fuel cell electric buses (FCEB) operating in Oakland, California. Alameda-Contra Costa Transit District (AC Transit) leads the Zero Emission Bay Area (ZEBA) demonstration, which includes 12 advanced-design fuel cell buses and two hydrogen fueling stations. The FCEBs in service at AC Transit are 40-foot, low-floor buses built by Van Hool with a hybrid electric propulsion system that includes a US Hybrid fuel cell power system and EnerDel lithium-based energy storage system. The buses began revenue service in May 2010.

Transition through co-optation: Harnessing carbon democracy for clean energy

NASA Astrophysics Data System (ADS)

Meng, Kathryn-Louise

This dissertation explores barriers to a clean energy transition in the United States. Clean energy is demonstrably viable, yet the pace of clean energy adoption in the U.S. is slow, particularly given the immediate threat of global climate change. The purpose of this dissertation is to examine the factors inhibiting a domestic energy transition and to propose pragmatic approaches to catalyzing a transition. The first article examines the current political-economic and socio-technical energy landscape in the U.S. Fossil fuels are central to the functioning of the American economy. Given this centrality, constellations of power have been constructed around the reliable and affordable access of fossil fuels. The fossil fuel energy regime is comprised of: political-economic networks with vested interests in continued fossil fuel reliance, and fixed infrastructure that is minimally compatible with distributed generation. A transition to clean energy threatens the profitability of fossil fuel regime actors. Harnessing structural critiques from political ecology and process and function-oriented socio-technical systems frameworks, I present a multi-level approach to identifying pragmatic means to catalyzing an energy transition. High-level solutions confront the existing structure, mid-level solutions harness synergy with the existing structure, and low-level solutions lie outside of the energy system or foster the TIS. This is exemplified using a case study of solar development in Massachusetts. Article two presents a case study of the clean energy technological innovation system (TIS) in Massachusetts. I examine the actors and institutions that support cleantech development. Further, I scrutinize the actors and institutions that help sustain the TIS support system. The concept of a catalyst is presented; a catalyst is an actor that serves to propel TIS functions. Catalysts are critical to facilitating anchoring. Strategic corporate partners are identified as powerful catalysts that can help infuse capital into the TIS, propel TIS functions, and facilitate anchoring to the socio-technical regime and landscape. In the final article I argue that the environmental narrative that traditionally frames the need for clean energy is ineffective. Environmental narratives are antagonistic towards powerful actors and institutions discussed in the first article. Such antagonism can impede the development of clean energy incentives, decelerating a transition to clean energy. The need for clean energy can be reframed according to a security discourse. I demonstrate the compatibility between clean energy development and national security imperatives and argue that security imperatives are more likely to receive legislative and financial support than environmental imperatives. Ultimately I argue that geographers can find utility in the very structures, institutions, and actors that they critique. Capitalist imperatives of profit and growth can be harnessed so as to appeal to strategic corporate partners. The military, its budget, industrial complex, and research and development resources can in fact be beneficial to developing clean energy domestically.

Toward the renewables - A natural gas/solar energy transition strategy

NASA Technical Reports Server (NTRS)

Hanson, J. A.; Escher, W. J. D.

1979-01-01

The inevitability of an energy transition from today's non-renewable fossil base toward a renewable energy base is considered from the viewpoint of the need for a national transition strategy. Then, one such strategy is offered. Its technological building blocks are described in terms of both energy use and energy supply. The strategy itself is then sketched at four points in its implementation; (1) initiation, (2) early transition, (3) late transition, and (4) completion. The transition is assumed to evolve from a heavily natural gas-dependent energy economy. It then proceeds through its transition toward a balanced, hybrid energy system consisting of both centralized and dispersed energy supply technologies supplying hydrogen and electricity from solar energy. Related institutional, environmental and economic factors are examined briefly.

Spectroscopic parameters, vibrational levels, transition dipole moments and transition probabilities of the 9 low-lying states of the NCl+ cation

NASA Astrophysics Data System (ADS)

Yin, Yuan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

2018-03-01

This work calculates the potential energy curves of 9 Λ-S and 28 Ω states of the NCl+ cation. The technique employed is the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. The Λ-S states are X2Π, 12Σ+, 14Π, 14Σ+, 14Σ-, 24Π, 14Δ, 16Σ+, and 16Π, which are yielded from the first two dissociation channels of NCl+ cation. The Ω states are generated from these Λ-S states. The 14Π, 14Δ, 16Σ+, and 16Π states are inverted with the spin-orbit coupling effect included. The 14Σ+, 16Σ+, and 16Π states are very weakly bound, whose well depths are only several-hundred cm- 1. One avoided crossing of PECs occurs between the 12Σ+ and 22Σ+ states. To improve the quality of potential energy curves, core-valence correlation and scalar relativistic corrections are included. The potential energies are extrapolated to the complete basis set limit. The spectroscopic parameters and vibrational levels are calculated. The transition dipole moments are computed. The Franck-Condon factors, Einstein coefficients, and radiative lifetimes of many transitions are determined. The spectroscopic approaches are proposed for observing these states according to the transition probabilities. The spin-orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The spectroscopic parameters, vibrational levels, transition dipole moments, as well as transition probabilities reported in this paper could be considered to be very reliable.

Energy Requirements for the Transport of Methylthio-β-d-Galactoside by Escherichia coli: Measurement by Microcalorimetry and by Rates of Oxygen Consumption and Carbon Dioxide Production1

PubMed Central

Long, Richard A.; Martin, W. G.; Schneider, Henry

1977-01-01

The energy cost for maintenance of gradients of methylthio-β-d-galactoside in Escherichia coli was evaluated. Information was also obtained concerning the energy flow associated with gradient establishment under some circumstances. Energy flow was evaluated from transport-induced changes in the rate of heat evolution, oxygen consumption, and carbon dioxide production in metabolically active cells. Heats were measured with an isothermal calorimeter. Energy expenditure behavior was characterized by a transition that depended on the level of accumulation. The data for steady-state maintenance could be rationalized in terms of the Mitchell hypothesis, two models for influx and efflux, and a transition between them. At low levels of uptake, steady-state proton-methylthio-β-d-galactoside (TMG) symport for influx and efflux occurred via a nonenergy-requiring exchange process. The only energy requirement was that necessary to pump back in any TMG exiting via a leakage pathway (model I). Above the transition, all influx occurred with proton symport, but all exit, leak and carrier mediated, occurred without proton symport (model II). The H+/TMG stoichiometric ratio computed for the region of model II applicability (carbon source present, high level of uptake) approached 1. This value agreed with that of other workers for downhill β-galactoside flow, suggesting that the energy cost for both downhill and uphill flow was approximately the same. For low levels of uptake, initial establishment of the gradient was followed by a burst of metabolism that was much larger than that expected on the basis of the chemiosmotic hypothesis. In the absence of carbon source, the stimulation in respiration was sufficient to produce 13 times more protons than are apparently necessary to establish the gradient. The results indicate also that the nature of the biochemical process stimulated by TMG depends on its level of uptake. Insight into several aspects of the nature of these processes was provided through analysis of the heat, oxygen, and CO2 data. The key factor controlling the transition in energy flow behavior is suggested to be rate of flux. The present data suggest that it occurs at a flux of ∼120 nmol/min per mg of protein. PMID:324976

Low-energy Auger electron diffraction: influence of multiple scattering and angular momentum

NASA Astrophysics Data System (ADS)

Chassé, A.; Niebergall, L.; Kucherenko, Yu.

2002-04-01

The angular dependence of Auger electrons excited from single-crystal surfaces is treated theoretically within a multiple-scattering cluster model taking into account the full Auger transition matrix elements. In particular the model has been used to discuss the influence of multiple scattering and angular momentum of the Auger electron wave on Auger electron diffraction (AED) patterns in the region of low kinetic energies. Theoretical results of AED patterns are shown and discussed in detail for Cu(0 0 1) and Ni(0 0 1) surfaces, respectively. Even though Cu and Ni are very similar in their electronic and scattering properties recently strong differences have been found in AED patterns measured in the low-energy region. It is shown that the differences may be caused to superposition of different electron diffraction effects in an energy-integrated experiment. A good agreement between available experimental and theoretical results has been achieved.

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

Li, Minghai; Duan, Mojie; Fan, Jue

The thermodynamics and kinetics of protein folding and protein conformational changes are governed by the underlying free energy landscape. However, the multidimensional nature of the free energy landscape makes it difficult to describe. We propose to use a weighted-graph approach to depict the free energy landscape with the nodes on the graph representing the conformational states and the edge weights reflecting the free energy barriers between the states. Our graph is constructed from a molecular dynamics trajectory and does not involve projecting the multi-dimensional free energy landscape onto a low-dimensional space defined by a few order parameters. The calculation ofmore » free energy barriers was based on transition-path theory using the MSMBuilder2 package. We compare our graph with the widely used transition disconnectivity graph (TRDG) which is constructed from the same trajectory and show that our approach gives more accurate description of the free energy landscape than the TRDG approach even though the latter can be organized into a simple tree representation. The weighted-graph is a general approach and can be used on any complex system.« less

Zero-resistance states induced by electromagnetic-wave excitation in GaAs/AlGaAs heterostructures.

PubMed

Mani, Ramesh G; Smet, Jürgen H; von Klitzing, Klaus; Narayanamurti, Venkatesh; Johnson, William B; Umansky, Vladimir

2002-12-12

The observation of vanishing electrical resistance in condensed matter has led to the discovery of new phenomena such as, for example, superconductivity, where a zero-resistance state can be detected in a metal below a transition temperature T(c) (ref. 1). More recently, quantum Hall effects were discovered from investigations of zero-resistance states at low temperatures and high magnetic fields in two-dimensional electron systems (2DESs). In quantum Hall systems and superconductors, zero-resistance states often coincide with the appearance of a gap in the energy spectrum. Here we report the observation of zero-resistance states and energy gaps in a surprising setting: ultrahigh-mobility GaAs/AlGaAs heterostructures that contain a 2DES exhibit vanishing diagonal resistance without Hall resistance quantization at low temperatures and low magnetic fields when the specimen is subjected to electromagnetic wave excitation. Zero-resistance-states occur about magnetic fields B = 4/5 Bf and B = 4/9 Bf, where Bf = 2pifm*/e,m* is the electron mass, e is the electron charge, and f is the electromagnetic-wave frequency. Activated transport measurements on the resistance minima also indicate an energy gap at the Fermi level. The results suggest an unexpected radiation-induced, electronic-state-transition in the GaAs/AlGaAs 2DES.

Power-to-Syngas: An Enabling Technology for the Transition of the Energy System?

PubMed

Foit, Severin R; Vinke, Izaak C; de Haart, Lambertus G J; Eichel, Rüdiger-A

2017-05-08

Power-to-X concepts promise a reduction of greenhouse gas emissions simultaneously guaranteeing a safe energy supply even at high share of renewable power generation, thus becoming a cornerstone of a sustainable energy system. Power-to-syngas, that is, the electrochemical conversion of steam and carbon dioxide with the use of renewably generated electricity to syngas for the production of synfuels and high-value chemicals, offers an efficient technology to couple different energy-intense sectors, such as "traffic and transportation" and "chemical industry". Syngas produced by co-electrolysis can thus be regarded as a key-enabling step for a transition of the energy system, which offers additionally features of CO 2 -valorization and closed carbon cycles. Here, we discuss advantages and current limitations of low- and high-temperature co-electrolysis. Advances in both fundamental understanding of the basic reaction schemes and stable high-performance materials are essential to further promote co-electrolysis. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Navy Expeditionary Technology Transition Program (NETTP)

DTIC Science & Technology

2012-03-02

water vapor from feed air using a zeolite membrane •Temperature/Humidity levels can be met in warm, humid climates without reheating •Allows higher...UNCLASSIFIED, Distribution Unlimited Modular Thermal Hub •Small, efficient absorption cooling •Energy source: Combustion, low- grade waste heat, solar... thermal energy •Reversible operation enables space cooling and heating, and water heating •Modular cooling and heating unit •Monolithic packaging offers

Three pools of zeaxanthin in Quercus coccifera leaves during light transitions with different roles in rapidly reversible photoprotective energy dissipation and photoprotection

PubMed Central

Morales, Fermín

2013-01-01

Under excess light, the efficient PSII light-harvesting antenna is switched into a photoprotected state in which potentially harmful absorbed energy is thermally dissipated. Changes occur rapidly and reversibly, enhanced by de-epoxidation of violaxanthin (V) to zeaxanthin (Z). This process is usually measured as non-photochemical quenching (NPQ) of chlorophyll (Chl) fluorescence. Using instrumentation for instantaneous leaf freezing, NPQ, spectral reflectance, and interconversions within the xanthophyll cycle with time resolution of seconds were recorded from Quercus coccifera leaves during low light (LL) to high light (HL) transitions, followed by relaxation at LL. During the first 30 s of both the LL to HL and HL to LL transitions, no activity of the xanthophyll cycle was detected, whereas 70–75% of the NPQ was formed and relaxed, respectively, by that time, the latter being traits of a rapidly reversible photoprotective energy dissipation. Three different Z pools were identified, which play different roles in energy dissipation and photoprotection. In conclusion, ΔpH was crucial to NPQ formation and relaxation in Q. coccifera during light transitions. Only a minor fraction of Z was associated to quenching, whereas the largest Z pool was not related to thermal dissipation. The latter is proposed to participate in photoprotection acting as antioxidant. PMID:23390289

Assessment of Ductile-to-Brittle Transition Behavior of Localized Microstructural Regions in a Friction-Stir Welded X80 Pipeline Steel with Miniaturized Charpy V-Notch Testing

NASA Astrophysics Data System (ADS)

Avila, Julian A.; Lucon, Enrico; Sowards, Jeffrey; Mei, Paulo Roberto; Ramirez, Antonio J.

2016-06-01

Friction-stir welding (FSW) is an alternative welding process for pipelines. This technology offers sound welds, good repeatability, and excellent mechanical properties. However, it is of paramount importance to determine the toughness of the welds at low temperatures in order to establish the limits of this technology. Ductile-to-brittle transition curves were generated in the present study by using a small-scale instrumented Charpy machine and miniaturized V-notch specimens (Kleinstprobe, KLST); notches were located in base metal, heat-affected, stirred, and hard zones within a FSW joint of API-5L X80 Pipeline Steel. Specimens were tested at temperatures between 77 K (-196 °C) and 298 K (25 °C). Based on the results obtained, the transition temperatures for the base material and heat-affected zone were below 173 K (-100 °C); conversely, for the stirred and hard zones, it was located around 213 K (-60 °C). Fracture surfaces were characterized and showed a ductile fracture mechanism at high impact energies and a mixture of ductile and brittle mechanisms at low impact energies.

Development of phonon-mediated transition-edge-sensor x-ray detectors for use in astronomy

NASA Astrophysics Data System (ADS)

Leman, Steven W.

Low temperature detectors have grown in popularity over the years for a variety of reasons. Reduced thermal noise and the associated reduction in statistical fluctuations improve signal to noise. Novel material properties at low temperature such as superconductivity can be exploited. And let us not forget easier access to cryogenic techniques, for example industry made and sold refrigerators eliminating the need for graduate students to make their own. In this thesis I discuss development of a novel phonon-mediated distributed transition-edge-sensor x-ray detector which would be useful for astrophysical studies such as magnetic recombination in the solar corona, the warm-hot intergalactic medium and surveys of clusters and groups of galaxies. The detector uses a large semiconductor absorber and Transition-Edge-Sensors (TESs) to readout the absorbed energy. Calorimetry is performed on individual photons and a partitioning of the energy between various TESs allows for position determination. Hence time varying astronomical sources can be spectroscopically studied and imaged. I will conclude with a discussion of the detector's performance and propose a next generation detector which could make significant improvements on the design discussed in this thesis.

Thermodynamic Properties of a Double Ring-Shaped Quantum Dot at Low and High Temperatures

NASA Astrophysics Data System (ADS)

Khordad, R.; Sedehi, H. R. Rastegar

2018-02-01

In this work, we study thermodynamic properties of a GaAs double ring-shaped quantum dot under external magnetic and electric fields. To this end, we first solve the Schrödinger equation and obtain the energy levels and wave functions, analytically. Then, we calculate the entropy, heat capacity, average energy and magnetic susceptibility of the quantum dot in the presence of a magnetic field using the canonical ensemble approach. According to the results, it is found that the entropy is an increasing function of temperature. At low temperatures, the entropy increases monotonically with raising the temperature for all values of the magnetic fields and it is independent of the magnetic field. But, the entropy depends on the magnetic field at high temperatures. The entropy also decreases with increasing the magnetic field. The heat capacity and magnetic susceptibility show a peak structure. The heat capacity reduces with increasing the magnetic field at low temperatures. The magnetic susceptibility shows a transition between diamagnetic and paramagnetic below for T<4 K. The transition temperature depends on the magnetic field.

Quantum Monte Carlo methods for nuclear physics

DOE PAGES

Carlson, J.; Gandolfi, S.; Pederiva, F.; ...

2015-09-09

Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit,more » and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

Quantum Monte Carlo methods for nuclear physics

DOE PAGES

Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; ...

2014-10-19

Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-bodymore » interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

Pressure-induced structural and semiconductor-semiconductor transitions in C o0.5M g0.5C r2O4

NASA Astrophysics Data System (ADS)

Rahman, S.; Saqib, Hajra; Zhang, Jinbo; Errandonea, D.; Menéndez, C.; Cazorla, C.; Samanta, Sudeshna; Li, Xiaodong; Lu, Junling; Wang, Lin

2018-05-01

The effect of pressure on the structural, vibrational, and electronic properties of Mg-doped Cr bearing spinel C o0.5M g0.5C r2O4 was studied up to 55 GPa at room-temperature using x-ray diffraction, Raman spectroscopy, electrical transport measurements, and ab initio calculations. We found that the ambient-pressure phase is cubic (spinel-type, F d 3 ¯m ) and underwent a pressure-induced structural transition to a tetragonal phase (space group I 4 ¯m 2 ) above 28 GPa. The ab initio calculation confirmed this first-order phase transition. The resistivity of the sample decreased at low pressures with the existence of a low-pressure (LP) phase and started to increase with the emergence of a high-pressure (HP) phase. The temperature dependent resistivity experiments at different pressures illustrated the wide band gap semiconducting nature of both the LP and HP phases with different activation energies, suggesting a semiconductor-semiconductor transition at HP. No evidence of chemical decomposition or a semiconductor-metal transition was observed in our studies.

Liquid-liquid phase transition in an ionic model of silica

NASA Astrophysics Data System (ADS)

Chen, Renjie; Lascaris, Erik; Palmer, Jeremy C.

2017-06-01

Recent equation of state calculations [E. Lascaris, Phys. Rev. Lett. 116, 125701 (2016)] for an ionic model of silica suggest that it undergoes a density-driven, liquid-liquid phase transition (LLPT) similar to the controversial transition hypothesized to exist in deeply supercooled water. Here, we perform extensive free energy calculations to scrutinize the model's low-temperature phase behavior and confirm the existence of a first-order phase transition between two liquids with identical compositions but different densities. The low-density liquid (LDL) exhibits tetrahedral order, which is partially disrupted in the high-density liquid (HDL) by the intrusion of additional particles into the primary neighbor shell. Histogram reweighting methods are applied to locate conditions of HDL-LDL coexistence and the liquid spinodals that bound the two-phase region. Spontaneous liquid-liquid phase separation is also observed directly in large-scale molecular dynamics simulations performed inside the predicted two-phase region. Given its clear LLPT, we anticipate that this model may serve as a paradigm for understanding whether similar transitions occur in water and other tetrahedral liquids.

GX 3+1: THE STABILITY OF SPECTRAL INDEX AS A FUNCTION OF MASS ACCRETION RATE

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

Seifina, Elena; Titarchuk, Lev, E-mail: seif@sai.msu.ru, E-mail: titarchuk@fe.infn.it, E-mail: lev@milkyway.gsfc.nasa.gov

2012-03-10

We present an analysis of the spectral and timing properties observed in X-rays from neutron star (NS) binary GX 3+1 (4U 1744-26) during long-term transitions between the faint and bright phases superimposed on short-term transitions between lower banana (LB) and upper banana (UB) branches in terms of its color-color diagram. We analyze all observations of this source obtained with the Rossi X-ray Timing Explorer and Beppo SAX satellites. We find that the X-ray broadband energy spectra during these spectral transitions can be adequately reproduced by a composition of a low-temperature blackbody component, a Comptonized component (COMPTB), and a Gaussian component.more » We argue that the electron temperature kT{sub e} of the Compton cloud monotonically increases from 2.3 keV to 4.5 keV, when GX 3+1 makes a transition from UB to LB. We also detect an evolution of noise components (a very low frequency noise and a high-frequency noise) during these LB-UB transitions. Using a disk seed photon normalization of COMPTB, which is proportional to the mass accretion rate, we find that the photon power-law index {Gamma} is almost constant ({Gamma} = 2.00 {+-} 0.02) when mass accretion rate changes by a factor of four. In addition, we find that the emergent spectrum is dominated by the strong Comptonized component. We interpret this quasi-stability of the index {Gamma} and a particular form of the spectrum in the framework of a model in which the energy release in the transition layer located between the accretion disk and NS surface dominates that in the disk. Moreover, this index stability effect now established for GX 3+1 was previously found in the atoll source 4U 1728-34 and suggested for a number of other low-mass X-ray NS binaries (see Farinelli and Titarchuk). This intrinsic behavior of NSs, in particular for atoll sources, is fundamentally different from that seen in black hole binary sources where the index monotonically increases during spectral transition from the low state to the high state and then finally saturates at high values of mass accretion rate.« less

Higher-order symmetry energy and neutron star core-crust transition with Gogny forces

NASA Astrophysics Data System (ADS)

Gonzalez-Boquera, C.; Centelles, M.; Viñas, X.; Rios, A.

2017-12-01

Background: An accurate determination of the core-crust transition is necessary in the modeling of neutron stars for astrophysical purposes. The transition is intimately related to the isospin dependence of the nuclear force at low baryon densities. Purpose: To study the symmetry energy and the core-crust transition in neutron stars using the finite-range Gogny nuclear interaction and to examine the deduced crustal thickness and crustal moment of inertia. Methods: The second-, fourth-, and sixth-order coefficients of the Taylor expansion of the energy per particle in powers of the isospin asymmetry are analyzed for Gogny forces. These coefficients provide information about the departure of the symmetry energy from the widely used parabolic law. The neutron star core-crust transition is evaluated by looking at the onset of thermodynamical instability of the liquid core. The calculation is performed with the exact Gogny equation of state (EoS) (i.e., the Gogny EoS with the full isospin dependence) for the β -equilibrated matter of the core, and also with the Taylor expansion of the Gogny EoS in order to assess the influence of isospin expansions on locating the inner edge of neutron star crusts. Results: The properties of the core-crust transition derived from the exact EoS differ from the predictions of the Taylor expansion even when the expansion is carried through sixth order in the isospin asymmetry. Gogny forces, using the exact EoS, predict the ranges 0.094 fm-3≲ρt≲0.118 fm-3 for the transition density and 0.339 MeVfm-3≲Pt≲0.665 MeVfm-3 for the transition pressure. The transition densities show an anticorrelation with the slope parameter L of the symmetry energy. The transition pressures are not found to correlate with L . Neutron stars obtained with Gogny forces have maximum masses below 1.74 M⊙ and relatively small moments of inertia. The crustal mass and moment of inertia are evaluated and comparisons are made with the constraints from observed glitches in pulsars. Conclusions: The finite-range exchange contribution of the nuclear force, and its associated nontrivial isospin dependence, is key in determining the core-crust transition properties. Finite-order isospin expansions do not reproduce the core-crust transition results of the exact EoS. The predictions of the Gogny D1M force for the stellar crust are overall in broad agreement with those obtained using the Skyrme-Lyon EoS.

Evidence and future scenarios of a low-carbon energy transition in Central America: a case study in Nicaragua

NASA Astrophysics Data System (ADS)

Barido, Diego Ponce de Leon; Johnston, Josiah; Moncada, Maria V.; Callaway, Duncan; Kammen, Daniel M.

2015-10-01

The global carbon emissions budget over the next decades depends critically on the choices made by fast-growing emerging economies. Few studies exist, however, that develop country-specific energy system integration insights that can inform emerging economies in this decision-making process. High spatial- and temporal-resolution power system planning is central to evaluating decarbonization scenarios, but obtaining the required data and models can be cost prohibitive, especially for researchers in low, lower-middle income economies. Here, we use Nicaragua as a case study to highlight the importance of high-resolution open access data and modeling platforms to evaluate fuel-switching strategies and their resulting cost of power under realistic technology, policy, and cost scenarios (2014-2030). Our results suggest that Nicaragua could cost-effectively achieve a low-carbon grid (≥80%, based on non-large hydro renewable energy generation) by 2030 while also pursuing multiple development objectives. Regional cooperation (balancing) enables the highest wind and solar generation (18% and 3% by 2030, respectively), at the least cost (US127 MWh-1). Potentially risky resources (geothermal and hydropower) raise system costs but do not significantly hinder decarbonization. Oil price sensitivity scenarios suggest renewable energy to be a more cost-effective long-term investment than fuel oil, even under the assumption of prevailing cheap oil prices. Nicaragua’s options illustrate the opportunities and challenges of power system decarbonization for emerging economies, and the key role that open access data and modeling platforms can play in helping develop low-carbon transition pathways.

MgH Rydberg series: Transition energies from electron propagator theory and oscillator strengths from the molecular quantum defect orbital method

NASA Astrophysics Data System (ADS)

Corzo, H. H.; Velasco, A. M.; Lavín, C.; Ortiz, J. V.

2018-02-01

Vertical excitation energies belonging to several Rydberg series of MgH have been inferred from 3+ electron-propagator calculations of the electron affinities of MgH+ and are in close agreement with experiment. Many electronically excited states with n > 3 are reported for the first time and new insight is given on the assignment of several Rydberg series. Valence and Rydberg excited states of MgH are distinguished respectively by high and low pole strengths corresponding to Dyson orbitals of electron attachment to the cation. By applying the Molecular Quantum Defect Orbital method, oscillator strengths for electronic transitions involving Rydberg states also have been determined.

New results on thermalization of electrons in GaAs

NASA Astrophysics Data System (ADS)

Hannak, Reinhard M.; Ruehle, Wolfgang W.

1994-05-01

The transition from a nonthermal into a thermal distribution of electrons at low densities (< 1014 cm-3) is traced on a picosecond time-scale by the time evolution of a band-to-acceptor transition in GaAs:Be. Two narrow, nonthermal electron distributions are detected during the first picoseconds originating from the heavy- and light-hole valence band, respectively. Measurements with circular polarization of excitation and luminescence confirm this assignment. The variation of their energetic peak-positions with excitation energy allows the experimental determination of the valence band dispersions for very small wave vectors near k equals 0, where only parabolic energy terms contribute to the dispersions. The results are consistent with the commonly used effective hole masses.

Dependence of the third-order coefficients in Landau free energies for bcc --> fcc structural transition on hydrogen concentration in zirconium hydrides

NASA Astrophysics Data System (ADS)

Ashida, Yuh; Yamamoto, Masahiro; Naito, Shizuo; Mabuchi, Mahito; Hashino, Tomoyasu

1997-08-01

Young's modulus E and the modulus of rigidity G of zirconium hydrides ZrHx(0.9⩽x⩽1.65) at 941 and 1001 K have been obtained as a function of hydrogen concentration c by measuring resonance frequencies for bending and torsion vibrations of a polycrystalline wire. As c increases, observed E and G increase in the bcc β phase, slightly increase linearly in the β+δ phase, and then decrease in the fcc δ phase. On the basis of a phenomenological free energy in terms of strain components taking account of space group symmetry, two types of Landau expansion of the free energies for the β phase in terms of the strain components which play an important role in the structural phase transition between the β and the δ phases are examined. The observed E and G are assumed to be the same as the second-order coefficients of the free energy for the Bain distortions, which occur at the structural phase transition. The dependence of the third-order coefficients on c permits the expanded free energies to describe the fact that the β phase is more stable than the δ phase at low c.

Photoexcited energy transfer in a weakly coupled dimer

DOE PAGES

Hernandez, Laura Alfonso; Nelson, Tammie; Tretiak, Sergei; ...

2015-01-08

Nonadiabatic excited-state molecular dynamics (NA-ESMD) simulations have been performed in order to study the time-dependent exciton localization during energy transfer between two chromophore units of the weakly coupled anthracene dimer dithia-anthracenophane (DTA). Simulations are done at both low temperature (10 K) and room temperature (300 K). The initial photoexcitation creates an exciton which is primarily localized on a single monomer unit. Subsequently, the exciton experiences an ultrafast energy transfer becoming localized on either one monomer unit or the other, whereas delocalization between both monomers never occurs. In half of the trajectories, the electronic transition density becomes completely localized on themore » same monomer as the initial excitation, while in the other half, it becomes completely localized on the opposite monomer. In this article, we present an analysis of the energy transfer dynamics and the effect of thermally induced geometry distortions on the exciton localization. Finally, simulated fluorescence anisotropy decay curves for both DTA and the monomer unit dimethyl anthracene (DMA) are compared. As a result, our analysis reveals that changes in the transition density localization caused by energy transfer between two monomers in DTA is not the only source of depolarization and exciton relaxation within a single DTA monomer unit can also cause reorientation of the transition dipole.« less

Photoexcited Energy Transfer in a Weakly Coupled Dimer.

PubMed

Alfonso Hernandez, Laura; Nelson, Tammie; Tretiak, Sergei; Fernandez-Alberti, Sebastian

2015-06-18

Nonadiabatic excited-state molecular dynamics (NA-ESMD) simulations have been performed in order to study the time-dependent exciton localization during energy transfer between two chromophore units of the weakly coupled anthracene dimer dithia-anthracenophane (DTA). Simulations are done at both low temperature (10 K) and room temperature (300 K). The initial photoexcitation creates an exciton which is primarily localized on a single monomer unit. Subsequently, the exciton experiences an ultrafast energy transfer becoming localized on either one monomer unit or the other, whereas delocalization between both monomers never occurs. In half of the trajectories, the electronic transition density becomes completely localized on the same monomer as the initial excitation, while in the other half, it becomes completely localized on the opposite monomer. In this article, we present an analysis of the energy transfer dynamics and the effect of thermally induced geometry distortions on the exciton localization. Finally, simulated fluorescence anisotropy decay curves for both DTA and the monomer unit dimethyl anthracene (DMA) are compared. Our analysis reveals that changes in the transition density localization caused by energy transfer between two monomers in DTA is not the only source of depolarization and exciton relaxation within a single DTA monomer unit can also cause reorientation of the transition dipole.

Energy shift and conduction-to-valence band transition mediated by a time-dependent potential barrier in graphene

NASA Astrophysics Data System (ADS)

Chaves, Andrey; da Costa, D. R.; de Sousa, G. O.; Pereira, J. M.; Farias, G. A.

2015-09-01

We investigate the scattering of a wave packet describing low-energy electrons in graphene by a time-dependent finite-step potential barrier. Our results demonstrate that, after Klein tunneling through the barrier, the electron acquires an extra energy which depends on the rate of change of the barrier height with time. If this rate is negative, the electron loses energy and ends up as a valence band state after leaving the barrier, which effectively behaves as a positively charged quasiparticle.

Spin response of magnetic dipole transitions in 156Gd and 164Dy

NASA Astrophysics Data System (ADS)

Frekers, D.; Bohle, D.; Richter, A.; Abegg, R.; Azuma, R. E.; Celler, A.; Chan, C.; Drake, T. E.; Jackson, K. P.; King, J. D.; Miller, C. A.; Schubank, R.; Watson, J.; Yen, S.

1989-03-01

Intermediate energy proton scattering has been used to probe the spin part of the recently discovered low-lying isovector magnetic dipole transitions in the rotational rare earth nuclei 156Gd and 164Dy. A large spin response is found in 164Dy, whereas in 156Gd the results are consistent with the picture of a predominantly convective excitation. The results are discussed in the context of the IBA-2 model and recent RPA calculations.

The calculation of neutron capture gamma-ray yields for space shielding applications

NASA Technical Reports Server (NTRS)

Yost, K. J.

1972-01-01

The application of nuclear models to the calculation of neutron capture and inelastic scattering gamma yields is discussed. The gamma ray cascade model describes the cascade process in terms of parameters which either: (1) embody statistical assumptions regarding electric and magnetic multipole transition strengths, level densities, and spin and parity distributions or (2) are fixed by experiment such as measured energies, spin and parity values, and transition probabilities for low lying states.

Observation of a Pseudogap in the Vicinity of the Metal-Insulator Transition in the Perovskite-type Vanadium Oxides Nd1-xSrxVO3

NASA Astrophysics Data System (ADS)

Yamamoto, Shintaro; Ootsuki, Daiki; Shimonaka, Daiya; Shibata, Daisuke; Kodera, Kenjiro; Okawa, Mario; Saitoh, Tomohiko; Horio, Masafumi; Fujimori, Atsushi; Kumigashira, Hiroshi; Ono, Kanta; Ikenaga, Eiji; Miyasaka, Shigeki; Tajima, Setsuko; Yoshida, Teppei

2018-02-01

We have performed a photoemission study of the Mott-Hubbard system Nd1-xSrxVO3 (x = 0.20 and 0.30) to investigate the electronic structure in the vicinity of the metal-insulator transition. By using bulk sensitive hard X-ray photoemission spectroscopy, we have observed a large coherent spectral weight near the Fermi level compared to those observed with surface-sensitive low photons. In particular, a pseudogap with an energy of ˜0.2 eV has been observed near the Fermi level, which is consistent with a prediction with a dynamical cluster approximation calculation. In order to understand the characteristic features in the Mott-Hubbard-type metal-insulator transition, particularly the pseudogap opening at x = 0.2 and 0.3, a phenomenological model of the self-energy has been proposed.

Liquid-liquid transition in the ST2 model of water

NASA Astrophysics Data System (ADS)

Debenedetti, Pablo

2013-03-01

We present clear evidence of the existence of a metastable liquid-liquid phase transition in the ST2 model of water. Using four different techniques (the weighted histogram analysis method with single-particle moves, well-tempered metadynamics with single-particle moves, weighted histograms with parallel tempering and collective particle moves, and conventional molecular dynamics), we calculate the free energy surface over a range of thermodynamic conditions, we perform a finite size scaling analysis for the free energy barrier between the coexisting liquid phases, we demonstrate the attainment of diffusive behavior, and we perform stringent thermodynamic consistency checks. The results provide conclusive evidence of a first-order liquid-liquid transition. We also show that structural equilibration in the sluggish low-density phase is attained over the time scale of our simulations, and that crystallization times are significantly longer than structural equilibration, even under deeply supercooled conditions. We place our results in the context of the theory of metastability.

Estimation of electronegativity values of elements in different valence states.

PubMed

Li, Keyan; Xue, Dongfeng

2006-10-05

The electronegativities of 82 elements in different valence states and with the most common coordination numbers have been quantitatively calculated on the basis of an effective ionic potential defined by the ionization energy and ionic radius. It is found that for a given cation, the electronegativity increases with increasing oxidation state and decreases with increasing coordination number. For the transition-metal cations, the electronegativity of the low-spin state is higher than that of the high-spin state. The ligand field stabilization, the first filling of p orbitals, the transition-metal contraction, and especially the lanthanide contraction are well-reflected by the relative values of our proposed electronegativity. This new scale is useful for us to estimate some quantities (e.g., the Lewis acid strength for the main group elements and the hydration free energy for the first transition series) and predict the structure and property of materials.

An energy harvesting solution based on the post-buckling response of non-prismatic slender beams

NASA Astrophysics Data System (ADS)

Jiao, Pengcheng; Borchani, Wassim; Hasni, Hassene; Alavi, Amir H.; Lajnef, Nizar

2017-04-01

Systems based on post-buckled structural elements have been extensively used in many applications such as actuation, remote sensing and energy harvesting thanks to their efficiency enhancement. The post-buckling snap- through behavior of bilaterally constrained beams has been used to create an efficient energy harvesting mechanism under quasi-static excitations. The conversion mechanism has been used to transform low-rate and low-frequency excitations into high-rate motions. Electric energy can be generated from such high-rate motions using piezoelectric transducers. However, lack of control over the post-buckling behavior severely limits the mechanism's efficiency. This study aims to maximize the levels of the harvestable power by controlling the location of the snapping point along the beam at different buckling transitions. Since the snap-through location cannot be controlled by tuning the geometry properties of a uniform cross-section beam, non-uniform cross sections are examined. An energy-based theoretical model is herein developed to predict the post-buckling response of non-uniform cross-section beams. The total potential energy is minimized under constraints that represent the physical confinement of the beam between the lateral boundaries. Experimentally validated results show that changing the shape and geometry dimensions of non- uniform cross-section beams allows for the accurate control of the snap-through location at different buckling transitions. A 78.59% increase in harvested energy levels is achieved by optimizing the beam's shape.

Computing the Viscosity of Supercooled Liquids: Markov Network Model

PubMed Central

Li, Ju; Kushima, Akihiro; Eapen, Jacob; Lin, Xi; Qian, Xiaofeng; Mauro, John C.; Diep, Phong; Yip, Sidney

2011-01-01

The microscopic origin of glass transition, when liquid viscosity changes continuously by more than ten orders of magnitude, is challenging to explain from first principles. Here we describe the detailed derivation and implementation of a Markovian Network model to calculate the shear viscosity of deeply supercooled liquids based on numerical sampling of an atomistic energy landscape, which sheds some light on this transition. Shear stress relaxation is calculated from a master-equation description in which the system follows a transition-state pathway trajectory of hopping among local energy minima separated by activation barriers, which is in turn sampled by a metadynamics-based algorithm. Quantitative connection is established between the temperature variation of the calculated viscosity and the underlying potential energy and inherent stress landscape, showing a different landscape topography or “terrain” is needed for low-temperature viscosity (of order 107 Pa·s) from that associated with high-temperature viscosity (10−5 Pa·s). Within this range our results clearly indicate the crossover from an essentially Arrhenius scaling behavior at high temperatures to a low-temperature behavior that is clearly super-Arrhenius (fragile) for a Kob-Andersen model of binary liquid. Experimentally the manifestation of this crossover in atomic dynamics continues to raise questions concerning its fundamental origin. In this context this work explicitly demonstrates that a temperature-dependent “terrain” characterizing different parts of the same potential energy surface is sufficient to explain the signature behavior of vitrification, at the same time the notion of a temperature-dependent effective activation barrier is quantified. PMID:21464988

Magnetotransport Properties in High-Quality Ultrathin Two-Dimensional Superconducting Mo2C Crystals.

PubMed

Wang, Libin; Xu, Chuan; Liu, Zhibo; Chen, Long; Ma, Xiuliang; Cheng, Hui-Ming; Ren, Wencai; Kang, Ning

2016-04-26

Ultrathin transition metal carbides are a class of developing two-dimensional (2D) materials with superconductivity and show great potentials for electrical energy storage and other applications. Here, we report low-temperature magnetotransport measurements on high-quality ultrathin 2D superconducting α-Mo2C crystals synthesized by a chemical vapor deposition method. The magnetoresistance curves exhibit reproducible oscillations at low magnetic fields for temperature far below the superconducting transition temperature of the crystals. We interpret the oscillatory magnetoresistance as a consequence of screening currents circling around the boundary of triangle-shaped terraces found on the surface of ultrathin Mo2C crystals. As the sample thickness decreases, the Mo2C crystals exhibit negative magnetoresistance deep in the superconducting transition regime, which reveals strong phase fluctuations of the superconducting order parameters associated with the superconductor-insulator transition. Our results demonstrate that the ultrathin superconducting Mo2C crystals provide an interesting system for studying rich transport phenomena in a 2D crystalline superconductor with enhanced quantum fluctuations.

Parameter optimization on the convergence surface of path simulations

NASA Astrophysics Data System (ADS)

Chandrasekaran, Srinivas Niranj

Computational treatments of protein conformational changes tend to focus on the trajectories themselves, despite the fact that it is the transition state structures that contain information about the barriers that impose multi-state behavior. PATH is an algorithm that computes a transition pathway between two protein crystal structures, along with the transition state structure, by minimizing the Onsager-Machlup action functional. It is rapid but depends on several unknown input parameters whose range of different values can potentially generate different transition-state structures. Transition-state structures arising from different input parameters cannot be uniquely compared with those generated by other methods. I outline modifications that I have made to the PATH algorithm that estimates these input parameters in a manner that circumvents these difficulties, and describe two complementary tests that validate the transition-state structures found by the PATH algorithm. First, I show that although the PATH algorithm and two other approaches to computing transition pathways produce different low-energy structures connecting the initial and final ground-states with the transition state, all three methods agree closely on the configurations of their transition states. Second, I show that the PATH transition states are close to the saddle points of free-energy surfaces connecting initial and final states generated by replica-exchange Discrete Molecular Dynamics simulations. I show that aromatic side-chain rearrangements create similar potential energy barriers in the transition-state structures identified by PATH for a signaling protein, a contractile protein, and an enzyme. Finally, I observed, but cannot account for, the fact that trajectories obtained for all-atom and Calpha-only simulations identify transition state structures in which the Calpha atoms are in essentially the same positions. The consistency between transition-state structures derived by different algorithms for unrelated protein systems argues that although functionally important protein conformational change trajectories are to a degree stochastic, they nonetheless pass through a well-defined transition state whose detailed structural properties can rapidly be identified using PATH. In the end, I outline the strategies that could enhance the efficiency and applicability of PATH.

Emission wavelength of AlGaAs-GaAs multiple quantum well lasers

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

Blood, P.; Fletcher, E.D.; Hulyer, P.J.

1986-04-28

We have recorded spontaneous emission spectra from multiple quantum well lasers grown by molecular beam epitaxy with 25-A-wide GaAs wells by opening a window in the top contact stripe. These spectra have a low-energy tail and consequently the gain spectra derived from them show that laser emission occurs at a lower photon energy than the lowest energy confined particle transition. The observed laser wavelength and threshold current are consistent with the position of the peak in the gain spectrum.

Computationally efficient characterization of potential energy surfaces based on fingerprint distances

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

Schaefer, Bastian; Goedecker, Stefan, E-mail: stefan.goedecker@unibas.ch

2016-07-21

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows us to understand important characteristics like thermodynamic, dynamic, and structural properties. Unfortunately computing the transition states and reaction pathways in addition to the significant energetically low-lying local minima is a computationally demanding task. We here introduce a computationally efficient method that is based on a combination of the minima hopping global optimization method and the insight that uphill barriers tend to increase with increasing structural distances of the educt and product states. This methodmore » allows us to replace the exact connectivity information and transition state energies with alternative and approximate concepts. Without adding any significant additional cost to the minima hopping global optimization approach, this method allows us to generate an approximate network of the minima, their connectivity, and a rough measure for the energy needed for their interconversion. This can be used to obtain a first qualitative idea on important physical and chemical properties by means of a disconnectivity graph analysis. Besides the physical insight obtained by such an analysis, the gained knowledge can be used to make a decision if it is worthwhile or not to invest computational resources for an exact computation of the transition states and the reaction pathways. Furthermore it is demonstrated that the here presented method can be used for finding physically reasonable interconversion pathways that are promising input pathways for methods like transition path sampling or discrete path sampling.« less

Photophysics of phenol and pentafluorophenol: The role of nonadiabaticity in the optical transition to the lowest bright 1ππ* state

NASA Astrophysics Data System (ADS)

Rajak, Karunamoy; Ghosh, Arpita; Mahapatra, S.

2018-02-01

We report multimode vibronic coupling of the energetically low-lying electronic states of phenol and pentafluorophenol in this article. First principles nuclear dynamics calculations are carried out to elucidate the optical absorption spectrum of both of the molecules. This is motivated by the recent experimental measurements [S. Karmakar et al., J. Chem. Phys. 142, 184303 (2015)] on these systems. Diabatic vibronic coupling models are developed with the aid of adiabatic electronic energies calculated ab initio by the equation of motion coupled cluster quantum chemistry method. A nuclear dynamics study on the constructed electronic states is carried out by both the time-independent and time-dependent quantum mechanical methods. It is found that the nature of low-energy πσ* transition changes, and in pentafluorophenol the energy of the first two 1πσ* states, is lowered by about half an eV (vertically, relative to those in phenol), and they become energetically close to the optically bright first excited 1ππ* (S1) state. This results in strong vibronic coupling and multiple multi-state conical intersections among the ππ* and πσ* electronic states of pentafluorophenol. The impact of associated nonadiabatic effects on the vibronic structure and dynamics of the 1ππ* state is examined at length. The structured vibronic band of phenol becomes structureless in pentafluorophenol. The theoretical results are found to be in good accord with the experimental finding at both high energy resolution and low energy resolution.

Decentralized energy systems for clean electricity access

NASA Astrophysics Data System (ADS)

Alstone, Peter; Gershenson, Dimitry; Kammen, Daniel M.

2015-04-01

Innovative approaches are needed to address the needs of the 1.3 billion people lacking electricity, while simultaneously transitioning to a decarbonized energy system. With particular focus on the energy needs of the underserved, we present an analytic and conceptual framework that clarifies the heterogeneous continuum of centralized on-grid electricity, autonomous mini- or community grids, and distributed, individual energy services. A historical analysis shows that the present day is a unique moment in the history of electrification where decentralized energy networks are rapidly spreading, based on super-efficient end-use appliances and low-cost photovoltaics. We document how this evolution is supported by critical and widely available information technologies, particularly mobile phones and virtual financial services. These disruptive technology systems can rapidly increase access to basic electricity services and directly inform the emerging Sustainable Development Goals for quality of life, while simultaneously driving action towards low-carbon, Earth-sustaining, inclusive energy systems.

A Liquid-Liquid Transition in an Undercooled Ti-Zr-Ni Liquid

NASA Technical Reports Server (NTRS)

Lee, G. W.; Gangopadhyay, A. K.; Kelton, K. F.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.

2003-01-01

If crystallization can be avoided, liquids enter a metastable (undercooled) state below their equilibrium liquidus temperatures, TI, finally freezing into a glass below a characteristic temperature called the glass transition temperature, T,. In rare cases, the undercooled liquid may undergo a liquid-liquid phase transition (liquid polymorphism) before entering the glassy state. This has been suggested from experimental studies of HzO and Si4. Such phase transitions have been predicted in some stable liquids, i.e. above TI at atmospheric pressure, for Si02 and BeF;, but these have not been verified experimentally. They have been observed in liquids of P7, Sis and C9, but only under high pressure. All of these transitions are driven by an anomalous density change, i.e. change in local structure, with temperature or pressure. In this letter we present the first experimental evidence for a phase transition in a low viscosity liquid that is not driven by an anomalous density change, but by an approach to a constant configuration state. A maximum in the specific heat at constant pressure, similar to what is normally observed near T,, is reported here for undercooled low viscosity liquids of quasicrystal- forming Ti-Zr-Ni alloys. that includes cooperativity, by incorporating a temperature dependent excitation energy fits the data well, signaling a phase transition.

Low-energy d-d excitations in MnO studied by resonant x-ray fluorescence spectroscopy

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

Butorin, S.M.; Guo, J.; Magnuson, M.

1997-04-01

Resonant soft X-ray emission spectroscopy has been demonstrated to possess interesting abilities for studies of electronic structure in various systems, such as symmetry probing, alignment and polarization dependence, sensitivity to channel interference, etc. In the present abstract the authors focus on the feasibility of resonant soft X-ray emission to probe low energy excitations by means of resonant electronic X-ray Raman scattering. Resonant X-ray emission can be regarded as an inelastic scattering process where a system in the ground state is transferred to a low excited state via a virtual core excitation. The energy closeness to a core excitation of themore » exciting radiation enhances the (generally) low probability for inelastic scattering at these wavelengths. Therefore soft X-ray emission spectroscopy (in resonant electronic Raman mode) can be used to study low energy d-d excitations in transition metal systems. The involvement of the intermediate core state allows one to use the selection rules of X-ray emission, and the appearance of the elastically scattered line in the spectra provides the reference to the ground state.« less

Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation.

PubMed

Yamakov, V; Wolf, D; Phillpot, S R; Mukherjee, A K; Gleiter, H

2004-01-01

Molecular-dynamics simulations have recently been used to elucidate the transition with decreasing grain size from a dislocation-based to a grain-boundary-based deformation mechanism in nanocrystalline f.c.c. metals. This transition in the deformation mechanism results in a maximum yield strength at a grain size (the 'strongest size') that depends strongly on the stacking-fault energy, the elastic properties of the metal, and the magnitude of the applied stress. Here, by exploring the role of the stacking-fault energy in this crossover, we elucidate how the size of the extended dislocations nucleated from the grain boundaries affects the mechanical behaviour. Building on the fundamental physics of deformation as exposed by these simulations, we propose a two-dimensional stress-grain size deformation-mechanism map for the mechanical behaviour of nanocrystalline f.c.c. metals at low temperature. The map captures this transition in both the deformation mechanism and the related mechanical behaviour with decreasing grain size, as well as its dependence on the stacking-fault energy, the elastic properties of the material, and the applied stress level.

Effects of Normal Metal Features on Superconducting Transition-Edge Sensors

NASA Astrophysics Data System (ADS)

Wakeham, N. A.; Adams, J. S.; Bandler, S. R.; Chervenak, J. A.; Datesman, A. M.; Eckart, M. E.; Finkbeiner, F. M.; Kelley, R. L.; Kilbourne, C. A.; Miniussi, A. R.; Porter, F. S.; Sadleir, J. E.; Sakai, K.; Smith, S. J.; Wassell, E. J.; Yoon, W.

2018-04-01

In transition-edge sensors (TESs), the addition of normal metal stripes on top of the superconducting bilayer, perpendicular to the current direction, is known to globally alter the sensitivity of the resistance R to changes in temperature T and current I. Here, we describe measurements of the dependence of the TES current on magnetic field B, bath temperature and voltage bias in devices with various numbers of stripes. We show that the normal metal features have a profound effect on the appearance of localized regions of very large (T/R) dR/dT . We associate this with changes in the current distribution and corresponding changes in the oscillatory pattern of I(B). 140 μm TESs with no stripes are found to have a relatively smooth resistive transition and sufficiently low noise that the measured energy resolution is 1.6 eV for X-rays of 1.5 keV. The predicted energy resolution at 6 keV is better than 2 eV, once the heat capacity is optimized for these higher energies.

Electronic excitation-induced semiconductor-to-metal transition in monolayer MoTe2

NASA Astrophysics Data System (ADS)

Kolobov, A. V.; Fons, P.; Tominaga, J.

2016-09-01

Reversible polymorphism of monolayer transition-metal dichalcogenides (TMDC) has currently attracted much attention from both academic and applied perspectives. Of special interest is MoTe2, where the stable semiconducting 2 H and metastable (semi)metallic 1 T' phases have a rather small energy difference implying the low-energy cost of such a transition. In this work, using first-principles calculations, we demonstrate that there exists a previously unknown phase of MoTe2, namely a distorted trigonal prismatic phase with alternating shorter and longer bonds and bond angles, that is formed in the electronically excited state due to population inversion. This phase, which is unstable and decays to the ground 2 H state after cessation of the excitation, is metallic and can act to lower the energy barrier on the way to the metastable 1 T' phase. Our findings indicate that there exists a previously unexplored route of ultrafast local and selective band-structure control in monolayer TMDC using electronic excitation, which will significantly broaden the application spectrum of these materials.

Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm

NASA Technical Reports Server (NTRS)

Darve, Eric; Wilson, Micahel A.; Pohorille, Andrew

2000-01-01

One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous mixing. A similar difficulty may be encountered in any method relying on global modifications of phase space.

Liquid-vapor transition on patterned solid surfaces in a shear flow

NASA Astrophysics Data System (ADS)

Yao, Wenqi; Ren, Weiqing

2015-12-01

Liquids on a solid surface patterned with microstructures can exhibit the Cassie-Baxter (Cassie) state and the wetted Wenzel state. The transitions between the two states and the effects of surface topography, surface chemistry as well as the geometry of the microstructures on the transitions have been extensively studied in earlier work. However, most of these work focused on the study of the free energy landscape and the energy barriers. In the current work, we consider the transitions in the presence of a shear flow. We compute the minimum action path between the Wenzel and Cassie states using the minimum action method [W. E, W. Ren, and E. Vanden-Eijnden, Commun. Pure Appl. Math. 57, 637 (2004)]. Numerical results are obtained for transitions on a surface patterned with straight pillars. It is found that the shear flow facilitates the transition from the Wenzel state to the Cassie state, while it inhibits the transition backwards. The Wenzel state becomes unstable when the shear rate reaches a certain critical value. Two different scenarios for the Wenzel-Cassie transition are observed. At low shear rate, the transition happens via nucleation of the vapor phase at the bottom of the groove followed by its growth. At high shear rate, in contrary, the nucleation of the vapor phase occurs at the top corner of a pillar. The vapor phase grows in the direction of the flow, and the system goes through an intermediate metastable state before reaching the Cassie state.

Dynamics of a Landau-Zener non-dissipative system with fluctuating energy levels

NASA Astrophysics Data System (ADS)

Fai, L. C.; Diffo, J. T.; Ateuafack, M. E.; Tchoffo, M.; Fouokeng, G. C.

2014-12-01

This paper considers a Landau-Zener (two-level) system influenced by a three-dimensional Gaussian and non-Gaussian coloured noise and finds a general form of the time dependent diabatic quantum bit (qubit) flip transition probabilities in the fast, intermediate and slow noise limits. The qubit flip probability is observed to mimic (for low-frequencies noise) that of the standard LZ problem. The qubit flip probability is also observed to be the measure of quantum coherence of states. The transition probability is observed to be tailored by non-Gaussian low-frequency noise and otherwise by Gaussian low-frequency coloured noise. Intermediate and fast noise limits are observed to alter the memory of the system in time and found to improve and control quantum information processing.

Multilevel effects on the balance of dipole-allowed to dipole-forbidden transitions in Rydberg atoms induced by a dipole interaction with slow charged projectiles

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

Syrkin, M.I.

1996-02-01

In collisions of Rydberg atoms with charged projectiles at velocities approximately matching the speed of the Rydberg electron {ital v}{sub {ital n}} (matching velocity), {ital n} being the principal quantum number of the Rydberg level, the dipole-forbidden transitions with large angular-momentum transfer {Delta}{ital l}{gt}1 substantially dominate over dipole-allowed transitions {Delta}{ital l}=1, although both are induced by the dipole interaction. Here it is shown that as the projectile velocity decreases the adiabatic character of the depopulation depends on the energy distribution of states in the vicinity of the initial level. If the spectrum is close to degeneracy (as for high-{ital l}more » levels) the dipole-forbidden depopulation prevails practically over the entire low-velocity region, down to velocities {approximately}{ital n}{sup 3}[{Delta}{ital E}/Ry]{ital v}{sub {ital n}}, where {Delta}{ital E} is the energy spacing adjoining to the level due to either a quantum defect or the relevant level width or splitting, whichever is greater. If the energy gaps are substantial (as for strongly nonhydrogenic {ital s} and {ital p} levels in alkali-metal atoms), then the fraction of dipole transitions in the total depopulation reaches a flat minimum just below the matching velocity and then grows again, making the progressively increasing contribution to the low-velocity depopulation. The analytic models based on the first-order Born amplitudes (rather than the two-level adiabatic approximation) furnish reasonable estimates of the fractional dipole-allowed and dipole-forbidden depopulations. {copyright} {ital 1996 The American Physical Society.}« less

Atypical behavior in the electron capture induced dissociation of biologically relevant transition metal ion complexes of the peptide hormone oxytocin

NASA Astrophysics Data System (ADS)

Kleinnijenhuis, Anne J.; Mihalca, Romulus; Heeren, Ron M. A.; Heck, Albert J. R.

2006-07-01

Doubly protonated ions of the disulfide bond containing nonapeptide hormone oxytocin and oxytocin complexes with different transition metal ions, that have biological relevance under physiological conditions, were subjected to electron capture dissociation (ECD) to probe their structural features in the gas phase. Although, all the ECD spectra were strikingly different, typical ECD behavior was observed for complexes of the nonapeptide hormone oxytocin with Ni2+, Co2+ and Zn2+, i.e., abundant c/z' and a'/y backbone cleavages and ECD characteristic S-S and S-C bond cleavages were observed. We propose that, although in the oxytocin-transition metal ion complexes the metal ions serve as the main initial capture site, the captured electron is transferred to other sites in the complex to form a hydrogen radical, which drives the subsequent typical ECD fragmentations. The complex of oxytocin with Cu2+ displayed noticeably different ECD behavior. The fragment ions were similar to fragment ions typically observed with low-energy collision induced dissociation (CID). We propose that the electrons captured by the oxytocin-Cu2+ complex might be favorably involved in reducing the Cu2+ metal ion to Cu+. Subsequent energy redistribution would explain the observed low-energy CID-type fragmentations. Electron capture resulted also in quite different specific cleavage sites for the complexes of oxytocin with Ni2+, Co2+ and Zn2+. This is an indication for structural differences in these complexes possibly linked to their significantly different biological effects on oxytocin-receptor binding, and suggests that ECD may be used to study subtle structural differences in transition metal ion-peptide complexes.

On the ultraviolet photodissociation of H2Te

NASA Astrophysics Data System (ADS)

Alekseyev, Aleksey B.; Liebermann, Heinz-Peter; Wittig, Curt

2004-11-01

The photodissociation of H2Te through excitation in the first absorption band is investigated by means of multireference spin-orbit configuration interaction (CI) calculations. Bending potentials for low-lying electronic states of H2Te are obtained in C2v symmetry for Te-H distances fixed at the ground state equilibrium value of 3.14a0, as well as for the minimum energy path constrained to R1=R2. Asymmetric cuts of potential energy surfaces for excited states (at R1=3.14a0 and θ=90.3°) are obtained for the first time. It is shown that vibrational structure in the 380-400 nm region of the long wavelength absorption tail is due to transitions to 3A', which has a shallow minimum at large HTe-H separations. Transitions to this state are polarized in the molecular plane, and this state converges to the excited TeH(2Π1/2)+H(2S) limit. These theoretical data are in accord with the selectivity toward TeH(2Π1/2) relative to TeH(2Π3/2) that has been found experimentally for 355 nm H2Te photodissociation. The calculated 3A'←X˜A' transition dipole moment increases rapidly with HTe-H distance; this explains the observation of 3A' vibrational structure for low vibrational levels, despite unfavorable Franck-Condon factors. According to the calculated vertical energies and transition moment data, the maximum in the first absorption band at ≈245 nm is caused by excitation to 4A″, which has predominantly 21A″ (1B1 in C2v symmetry) character.

Predominance of multielectron processes contributing to the intrinsic spectra of low-energy Auger transitions in copper and gold

NASA Astrophysics Data System (ADS)

Mukherjee, S. F.; Shastry, K.; Weiss, A. H.

2011-10-01

Positron-annihilation-induced Auger electron spectroscopy (PAES) was used to obtain Cu and Au Auger spectra that are free of primary-beam-induced backgrounds by impinging the positrons at an energy below the secondary-electron-emission threshold. The removal of the core electron via annihilation in the PAES process resulted in the elimination of postcollision effects. The spectra indicate that there is an intense low-energy tail (LET) associated with the Auger peak that extends all the way to 0 eV. The LET is interpreted as indicative of processes in which filling of the core hole by a valence electron results in the ejection of two or more valence electrons which share the energy of the conventional core-valence-valence Auger electron.

Energy storage deployment and innovation for the clean energy transition

NASA Astrophysics Data System (ADS)

Kittner, Noah; Lill, Felix; Kammen, Daniel M.

2017-09-01

The clean energy transition requires a co-evolution of innovation, investment, and deployment strategies for emerging energy storage technologies. A deeply decarbonized energy system research platform needs materials science advances in battery technology to overcome the intermittency challenges of wind and solar electricity. Simultaneously, policies designed to build market growth and innovation in battery storage may complement cost reductions across a suite of clean energy technologies. Further integration of R&D and deployment of new storage technologies paves a clear route toward cost-effective low-carbon electricity. Here we analyse deployment and innovation using a two-factor model that integrates the value of investment in materials innovation and technology deployment over time from an empirical dataset covering battery storage technology. Complementary advances in battery storage are of utmost importance to decarbonization alongside improvements in renewable electricity sources. We find and chart a viable path to dispatchable US$1 W-1 solar with US$100 kWh-1 battery storage that enables combinations of solar, wind, and storage to compete directly with fossil-based electricity options.

Study of the low energy spectrum of titanium by using QMC methods

NASA Astrophysics Data System (ADS)

Buendía, E.; Caballero, M. A.; Gálvez, F. J.

2018-02-01

We study the ground state and the low energy excited states of Ti. Each variational wave function is a product of a Jastrow correlation factor by a model function obtained within the parameterized optimized effective potential (POEP) framework by using a configuration mixing. Near degeneracy effects between the orbitals 4s and 4p, as well as excitations to the 3d orbital due to the strong competition between 4s and 3d orbitals in transition metal atoms are taken into account. All electron calculations have been carried out by using quantum Monte Carlo techniques, variational and diffusion.

How Universal Is the Entanglement Spectrum?

NASA Astrophysics Data System (ADS)

Chandran, Anushya; Khemani, Vedika; Sondhi, S. L.

2014-08-01

It is now commonly believed that the ground state entanglement spectrum (ES) exhibits universal features characteristic of a given phase. In this Letter, we show that this belief is false in general. Most significantly, we show that the entanglement Hamiltonian can undergo quantum phase transitions in which its ground state and low-energy spectrum exhibit singular changes, even when the physical system remains in the same phase. For broken symmetry problems, this implies that the low-energy ES and the Rényi entropies can mislead entirely, while for quantum Hall systems, the ES has much less universal content than assumed to date.

Origin of excess low-energy states in a disordered superconductor in a Zeeman field.

PubMed

Loh, Y L; Trivedi, N; Xiong, Y M; Adams, P W; Catelani, G

2011-08-05

Tunneling density of states measurements of disordered superconducting Al films in high Zeeman fields reveal a significant population of subgap states which cannot be explained by standard BCS theory. We provide a natural explanation of these excess states in terms of a novel disordered Larkin-Ovchinnikov phase that occurs near the spin-paramagnetic transition at the Chandrasekhar-Clogston critical field. The disordered Larkin-Ovchinnikov superconductor is characterized by a pairing amplitude that changes sign at domain walls. These domain walls carry magnetization and support Andreev bound states that lead to distinct spectral signatures at low energy.

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

NASA Astrophysics Data System (ADS)

Limmer, David T.; Chandler, David

2013-06-01

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011), 10.1063/1.3643333 and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II.

PubMed

Limmer, David T; Chandler, David

2013-06-07

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011) and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

Development of Low Global Warming Potential Refrigerant Solutions for Commercial Refrigeration Systems using a Life Cycle Climate Performance Design Tool

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

Abdelaziz, Omar; Fricke, Brian A; Vineyard, Edward Allan

Commercial refrigeration systems are known to be prone to high leak rates and to consume large amounts of electricity. As such, direct emissions related to refrigerant leakage and indirect emissions resulting from primary energy consumption contribute greatly to their Life Cycle Climate Performance (LCCP). In this paper, an LCCP design tool is used to evaluate the performance of a typical commercial refrigeration system with alternative refrigerants and minor system modifications to provide lower Global Warming Potential (GWP) refrigerant solutions with improved LCCP compared to baseline systems. The LCCP design tool accounts for system performance, ambient temperature, and system load; systemmore » performance is evaluated using a validated vapor compression system simulation tool while ambient temperature and system load are devised from a widely used building energy modeling tool (EnergyPlus). The LCCP design tool also accounts for the change in hourly electricity emission rate to yield an accurate prediction of indirect emissions. The analysis shows that conventional commercial refrigeration system life cycle emissions are largely due to direct emissions associated with refrigerant leaks and that system efficiency plays a smaller role in the LCCP. However, as a transition occurs to low GWP refrigerants, the indirect emissions become more relevant. Low GWP refrigerants may not be suitable for drop-in replacements in conventional commercial refrigeration systems; however some mixtures may be introduced as transitional drop-in replacements. These transitional refrigerants have a significantly lower GWP than baseline refrigerants and as such, improved LCCP. The paper concludes with a brief discussion on the tradeoffs between refrigerant GWP, efficiency and capacity.« less

Subcritical transition scenarios via linear and nonlinear localized optimal perturbations in plane Poiseuille flow

NASA Astrophysics Data System (ADS)

Farano, Mirko; Cherubini, Stefania; Robinet, Jean-Christophe; De Palma, Pietro

2016-12-01

Subcritical transition in plane Poiseuille flow is investigated by means of a Lagrange-multiplier direct-adjoint optimization procedure with the aim of finding localized three-dimensional perturbations optimally growing in a given time interval (target time). Space localization of these optimal perturbations (OPs) is achieved by choosing as objective function either a p-norm (with p\\gg 1) of the perturbation energy density in a linear framework; or the classical (1-norm) perturbation energy, including nonlinear effects. This work aims at analyzing the structure of linear and nonlinear localized OPs for Poiseuille flow, and comparing their transition thresholds and scenarios. The nonlinear optimization approach provides three types of solutions: a weakly nonlinear, a hairpin-like and a highly nonlinear optimal perturbation, depending on the value of the initial energy and the target time. The former shows localization only in the wall-normal direction, whereas the latter appears much more localized and breaks the spanwise symmetry found at lower target times. Both solutions show spanwise inclined vortices and large values of the streamwise component of velocity already at the initial time. On the other hand, p-norm optimal perturbations, although being strongly localized in space, keep a shape similar to linear 1-norm optimal perturbations, showing streamwise-aligned vortices characterized by low values of the streamwise velocity component. When used for initializing direct numerical simulations, in most of the cases nonlinear OPs provide the most efficient route to transition in terms of time to transition and initial energy, even when they are less localized in space than the p-norm OP. The p-norm OP follows a transition path similar to the oblique transition scenario, with slightly oscillating streaks which saturate and eventually experience secondary instability. On the other hand, the nonlinear OP rapidly forms large-amplitude bent streaks and skips the phases of streak saturation, providing a contemporary growth of all of the velocity components due to strong nonlinear coupling.

Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?

PubMed

Nemykin, Victor N; Hadt, Ryan G; Belosludov, Rodion V; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

2007-12-20

A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ultraviolet regions of the UV-vis and magnetic circular dichroism (MCD) spectra of PcZn in comparison to the more popular semiempirical ZINDO/S and PM3 methods. It was found that the calculated vertical excitation energies of PcZn correlate with the amount of Hartree-Fock exchange involved in the exchange-correlation functional. The correlation was explained on the basis of the calculated difference in energy between occupied and unoccupied molecular orbitals. The influence of PcZn geometry, optimized using different exchange-correlation functionals, on the calculated vertical excitation energies in PcZn was found to be relatively small. The influence of solvents on the calculated vertical excitation energies in PcZn was considered for the first time using a polarized continuum model TDDFT (PCM-TDDFT) method and was found to be relatively small in excellent agreement with the experimental data. For all tested TDDFT and PCM-TDDFT cases, an assignment of the Q-band as an almost pure a1u (HOMO)-->eg (LUMO) transition, initially suggested by Gouterman, was confirmed. Pure exchange-correlation functionals indicate the presence of six 1Eu states in the B-band region of the UV-vis spectrum of PcZn, while hybrid exchange-correlation functionals predict only five 1Eu states for the same energy envelope. The first two symmetry-forbidden n-->pi* transitions were predicted in the Q0-2 region and in the low-energy tail of the B-band, while the first two symmetry-allowed n-->pi* transitions were found within the B-band energy envelope when pure exchange-correlation functionals were used for TDDFT calculations. The presence of a symmetry-forbidden but vibronically allowed n-->pi* transition in the Q0-2 spectral envelope explains the long-time controversy between the experimentally observed low-intensity transition in the Q0-2 region and previous semiempirical and TDDFT calculations, which were unable to predict any electronic transitions in this area. To prove the conceptual possibility of the presence of several degenerate 1Eu states in the B-band region of PcZn, room-temperature UV-vis and MCD spectra of zinc tetra-tert-butylphthalocyanine (PctZn) in non-coordinating solvents were recorded and analyzed using band deconvolution analysis. It was found that the B-band region of the UV-vis and MCD spectra of PctZn can be easily deconvoluted using six MCD Faraday A-terms and two MCD Faraday B-terms with energies close to those predicted by TDDFT calculations for 1Eu and 1A2u excited states, respectively. Such a good agreement between theory and experiment clearly indicates the possibility of employing a TDDFT approach for the accurate prediction of vertical excitation energies in phthalocyanines within a large energy range.

Quantitative Assessment of Force Fields on Both Low-Energy Conformational Basins and Transition-State Regions of the (ϕ-ψ) Space.

PubMed

Liu, Zhiwei; Ensing, Bernd; Moore, Preston B

2011-02-08

The free energy surfaces (FESs) of alanine dipeptide are studied to illustrate a new strategy to assess the performance of classical molecular mechanics force field on the full range of the (ϕ-ψ) conformational space. The FES is obtained from metadynamics simulations with five commonly used force fields and from ab initio density functional theory calculations in both gas phase and aqueous solution. The FESs obtained at the B3LYP/6-311+G(2d,p)//B3LYP/6-31G(d,p) level of theory are validated by comparison with previously reported MP2 and LMP2 results as well as with experimentally obtained probability distribution between the C5-β (or β-PPII) and αR states. A quantitative assessment is made for each force field in three conformational basins, LeRI (C5-β-C7eq), LeRII (β2-αR), and LeRIII(αL-C7ax-αD) as well as three transition-state regions linking the above conformational basins. The performance of each force field is evaluated in terms of the average free energy of each region in comparison with that of the ab initio results. We quantify how well a force field FES matches the ab initio FES through the calculation of the standard deviation of a free energy difference map between the two FESs. The results indicate that the performance varies largely from region to region or from force field to force field. Although not one force field is able to outperform all others in all conformational areas, the OPLSAA/L force field gives the best performance overall, followed by OPLSAA and AMBER03. For the three top performers, the average free energies differ from the corresponding ab initio values from within the error range (<0.4 kcal/mol) to ∼1.5 kcal/mol for the low-energy regions and up to ∼2.0 kcal/mol for the transition-state regions. The strategy presented and the results obtained here should be useful for improving the parametrization of force fields targeting both accuracy in the energies of conformers and the transition-state barriers.

Hydrogen use projections and supply options

NASA Technical Reports Server (NTRS)

Manvi, R.; Fujita, T.

1976-01-01

Two projections of future hydrogen demand, based on the Ford technical fix and the Westinghouse nuclear electric economy energy supply and demand scenarios, are analyzed. It is suggested that hydrogen use will increase during the remainder of this century by at least a factor of five, and perhaps by a factor of twenty. Primary energy sources for producing hydrogen are discussed in terms of the transition from low to high demand for hydrogen.

Early-Morning Flow Transition in a Valley in Low-Mountain Terrain Under Clear-Sky Conditions

NASA Astrophysics Data System (ADS)

Brötz, Björn; Eigenmann, Rafael; Dörnbrack, Andreas; Foken, Thomas; Wirth, Volkmar

2014-07-01

We investigate the evolution of the early-morning boundary layer in a low-mountain valley in south-western Germany during COPS (convective and orographically induced precipitation study) in summer 2007. The term low-mountain refers to a mountainous region with a relief of gentle slopes and with an absolute altitude that remains under a specified height (usually 1,500 m a.s.l.). A subset of 23 fair weather days from the campaign was selected to study the transition of the boundary-layer flow in the early morning. The typical valley atmosphere in the morning hours was characterized by a stable temperature stratification and a pronounced valley wind system. During the reversal period—called the low wind period—of the valley wind system (duration of 1-2 h), the horizontal flow was very weak and the conditions for free convection were fulfilled close to the ground. Ground-based sodar observations of the vertical wind show enhanced values of upward motion, and the corresponding statistical properties differ from those observed under windless convective conditions over flat terrain. Large-eddy simulations of the boundary-layer transition in the valley were conducted, and statistical properties of the simulated flow agree with the observed quantities. Spatially coherent turbulence structures are present in the temporal as well as in the ensemble mean analysis. Thus, the complex orography induces coherent convective structures at predictable, specific locations during the early-morning low wind situations. These coherent updrafts, found in both the sodar observations and the simulation, lead to a flux counter to the gradient of the stably stratified valley atmosphere and reach up to the heights of the surrounding ridges. Furthermore, the energy balance in the surface layer during the low wind periods is closed. However, it becomes unclosed after the onset of the valley wind. The partition into the sensible and the latent heat fluxes indicates that missing flux components of sensible heat are the main reason for the unclosed energy balance in the considered situations. This result supports previously published investigations on the energy balance closure.

Prediction of A2 to B2 Phase Transition in the High Entropy Alloy Mo-Nb-Ta-W

NASA Astrophysics Data System (ADS)

Huhn, William; Widom, Michael

2014-03-01

In this talk we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy Mo-Nb-Ta-W. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies of formation for all binaries containing Mo, Nb, Ta, and W, and in particular we find the stable structures for binaries at equiatomic concentrations are close in energy to the associated B2 structure, suggesting that at intermediate temperatures a B2 phase is stabilized in Mo-Nb-Ta-W. Our ``hybrid Monte Carlo/molecular dynamics'' results for the Mo-Nb-Ta-W system are analyzed to identify certain preferred chemical bonding types. A mean field free energy model incorporating nearest neighbor bonds will be presented, allowing us to predict the mechanism of the order/disorder transition. We find the temperature evolution of the system is driven by strong Mo-Ta bonding. Comparison of the free energy model and our MC/MD results suggest the existence of additional low-temperature phase transitions in the system likely ending with phase segregation into binary phases. We would like to thank DOD-DTRA for funding this research under contract number DTRA-11-1-0064.

Evidence for the suppression of incident beam effects in Auger electron diffraction

NASA Astrophysics Data System (ADS)

Davoli, I.; Gunnella, R.; Bernardini, R.; De Crescenzi, M.

1998-01-01

Auger electron diffraction (AED) of the Cu(100) surface has been studied through the anisotropy of the elastic backdiffused beam electrons, the L 2,3M 4,5M 4,5 (LVV) and the M 2,3M 4,5M 4,5 (MVV) transitions in polar scan along the two main directions [001], [011] and in azimuth scan at normal emission. The intensity anisotropies of the low and high kinetic energy Auger lines are in antiphase to each other as in experiments in which these transitions are excited by X-ray photons. This behaviour has been exploited to single out the origin of the physical mechanisms accompanying the diffraction of the emitted electrons. Incident beam effects appear to be sizeable only when the collection of the AED spectra are made with an angle integrating electron analyser (cylindrical mirror analyser or low electron energy diffraction apparatus), but they appear negligible when electron collection is performed through a small solid-angle detector. The conclusions reached by our measurements are supported by good agreement with experimental and theoretical X-ray photoelectron diffraction data and demonstrate that, when the incident beam energy is sufficiently higher than the kinetic energy of the Auger electron detected, the influence of the incident beam on AED is negligible.

Inducing phase transitions of T-like BiFeO3 films by low-energy He implantation

NASA Astrophysics Data System (ADS)

Herklotz, Andreas; Beekman, Christianne; Rus, Stefania Florina; Ivanov, Ilia; Balke, Nina; Ward, Thomas Zac

Ferroelectric phase transitions of BiFeO3 are found to be controllable through the application of single axis, out-of-plane strain. Low-energy He implantation has been deployed to induce out-of-plane strain in T-like BFO films, while the compressive in-plane strain due to the coherent growth on LaAlO3 substrates remains fixed. Our data shows that He implantation triggers a MC -MA - T phase sequence of the T polymorph that is identical to structural changes that are induced with increasing temperature. Mixed phases nanodomains phases are gradually suppressed and disappear above a certain He doping level. Our data shows that the ferroelectric and optical properties of BiFeO3 films critically depend on the He doping level. Thus, the results demonstrates that He implantation can be used as an intriguing approach to study lines in the rich phase space of BFO films that can't be accessed by simple heteroepitaxy. This effort was wholly supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (BES), Materials Sciences and Engineering Division, with user projects supported at ORNL's Center for Nanophase Materials Research (CNMS) which is also sponsored by DOE-BES.

Ion energy distributions in a pulsed dual frequency inductively coupled discharge of Ar/CF{sub 4} and effect of duty ratio

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

Mishra, Anurag; Seo, Jin Seok; Kim, Tae Hyung

2015-08-15

Controlling time averaged ion energy distribution (IED) is becoming increasingly important in many plasma material processing applications for plasma etching and deposition. The present study reports the evolution of ion energy distributions with radio frequency (RF) powers in a pulsed dual frequency inductively discharge and also investigates the effect of duty ratio. The discharge has been sustained using two radio frequency, low (P{sub 2 MHz} = 2 MHz) and high (P{sub 13.56 MHz} = 13.56 MHz) at a pressure of 10 mTorr in argon (90%) and CF{sub 4} (10%) environment. The low frequency RF powers have been varied from 100 to 600 W, whereas the high frequency powers frommore » 200 to 1200 W. Typically, IEDs show bimodal structure and energy width (energy separation between the high and low energy peaks) increases with increasing P{sub 13.56 MHz}; however, it shows opposite trends with P{sub 2 MHz}. It has been observed that IEDs bimodal structure tends to mono-modal structure and energy peaks shift towards low energy side as duty ratio increases, keeping pulse power owing to mode transition (capacitive to inductive) constant.« less

A Local Quantum Phase Transition in YFe 2Al 10

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

Gannon, W J.; Zaliznyak, Igor A.; Wu, L. S.

Here, a phase transition occurs when correlated regions of a new phase grow to span the system and the fluctuations within the correlated regions become long-lived. Here we present neutron scattering measurements showing that this conventional picture must be replaced by a new paradigm in YFe 2Al 10, a compound that forms naturally very close to a T = 0 quantum phase transition. Fully quantum mechanical fluctuations of localized moments are found to diverge at low energies and temperatures, however the fluctuating moments are entirely without spatial correlations. Zero temperature order in YFe 2Al 10 is achieved by a newmore » and entirely local type of quantum phase transition that may originate with the creation of the moments themselves.« less

Einstein coefficients and oscillator strengths for low lying state of CO molecules

NASA Astrophysics Data System (ADS)

Swer, S.; Syiemiong, A.; Ram, M.; Jha, A. K.; Saxena, A.

2018-04-01

Einstein Coefficients and Oscillator Strengths for different state of CO molecule have been calculated using LEROY'S LEVEL program and MOLCAS ab initio code. Using the wave function derived from Morse potential and transition dipole moment obtained from ab initio calculation, The potential energy functions were computed for these states using the spectroscopic constants. The Morse potential of these states and electronic transition dipole moment of the transition calculated in a recent ab initio study have been used in LEVEL program to produce transition dipole matrix element for a large number of bands. Einstein Coefficients have also been used to compute the radiative lifetimes of several vibrational levels and the calculated values are compared with other theoretical results and experimental values.

A Local Quantum Phase Transition in YFe 2Al 10

DOE PAGES

Gannon, W J.; Zaliznyak, Igor A.; Wu, L. S.; ...

2018-06-29

Here, a phase transition occurs when correlated regions of a new phase grow to span the system and the fluctuations within the correlated regions become long-lived. Here we present neutron scattering measurements showing that this conventional picture must be replaced by a new paradigm in YFe 2Al 10, a compound that forms naturally very close to a T = 0 quantum phase transition. Fully quantum mechanical fluctuations of localized moments are found to diverge at low energies and temperatures, however the fluctuating moments are entirely without spatial correlations. Zero temperature order in YFe 2Al 10 is achieved by a newmore » and entirely local type of quantum phase transition that may originate with the creation of the moments themselves.« less

Comparison of Low Energy CVV Auger transitions in Cu and Au (100) using Measured and estimated values

NASA Astrophysics Data System (ADS)

Shastry, K.; Mukherjee, S. F.; Satyal, S.; Joglekar, P. V.; Weiss, A. H.

2011-10-01

Low energy Auger lineshapes are difficult to measure because they sit on a large background due to secondary electrons arising from loss processes unrelated to the Auger mechanism. In this poster we discuss the implications of our PAES measurements of the ratio of the integrated Auger Peak and integrated low energy tail (LET) intensities for comparisons between theoretical and measured values of the Auger intensities. The experiments were carried out at university of Texas at Arlington on Cu (100) and Au (100) crystals. Our conclusions regarding the importance of the LET in determining the ratio of electrons in the Auger peak to the number of initial core holes are discussed in light of the electron stimulated Auger results obtained by Seah et.al using monte carlo simulations on various elements.

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.

Horava-Lifshitz cosmology, entropic interpretation and quark-hadron phase transition

NASA Astrophysics Data System (ADS)

Kheyri, F.; Khodadi, M.; Sepangi, Hamid Reza

2013-05-01

Based on the assumptions of the standard model of cosmology, a phase transition associated with chiral symmetry breaking after the electroweak transition has occurred at approximately 10 μs after the Big Bang to convert a plasma of free quarks and gluons into hadrons. We consider such a phase transition in the context of a deformed Horava-Lifshitz cosmology. The Friedmann equation for the deformed Horava-Lifshitz universe is obtained using the entropic interpretation of gravity, proposed by Verlinde. We investigate the effects of the parameter ω appearing in the theory on the evolution of the physical quantities relevant to a description of the early universe, namely, the energy density and temperature before, during and after the phase transition. Finally, we study the cross-over phase transition in both high and low temperature regions in view of the recent lattice QCD simulations data.

Ultrafast photo-induced dynamics across the metal-insulator transition of VO2

NASA Astrophysics Data System (ADS)

Wang, Siming; Ramírez, Juan Gabriel; Jeffet, Jonathan; Bar-Ad, Shimshon; Huppert, Dan; Schuller, Ivan K.

2017-04-01

The transient reflectivity of VO2 films across the metal-insulator transition clearly shows that with low-fluence excitation, when insulating domains are dominant, energy transfer from the optically excited electrons to the lattice is not instantaneous, but precedes the superheating-driven expansion of the metallic domains. This implies that the phase transition in the coexistence regime is lattice-, not electronically-driven, at weak laser excitation. The superheated phonons provide the latent heat required for the propagation of the optically-induced phase transition. For VO2 this transition path is significantly different from what has been reported in the strong-excitation regime. We also observe a slow-down of the superheating-driven expansion of the metallic domains around the metal-insulator transition, which is possibly due to the competition among several co-existing phases, or an emergent critical-like behavior.

Square-antiprismatic eight-coordinate complexes of divalent first-row transition metal cations: a density functional theory exploration of the electronic-structural landscape.

PubMed

Conradie, Jeanet; Patra, Ashis K; Harrop, Todd C; Ghosh, Abhik

2015-02-16

Density functional theory (in the form of the PW91, BP86, OLYP, and B3LYP exchange-correlation functionals) has been used to map out the low-energy states of a series of eight-coordinate square-antiprismatic (D2d) first-row transition metal complexes, involving Mn(II), Fe(II), Co(II), Ni(II), and Cu(II), along with a pair of tetradentate N4 ligands. Of the five complexes, the Mn(II) and Fe(II) complexes have been synthesized and characterized structurally and spectroscopically, whereas the other three are as yet unknown. Each N4 ligand consists of a pair of terminal imidazole units linked by an o-phenylenediimine unit. The imidazole units are the strongest ligands in these complexes and dictate the spatial disposition of the metal three-dimensional orbitals. Thus, the dx(2)-y(2) orbital, whose lobes point directly at the coordinating imidazole nitrogens, has the highest orbital energy among the five d orbitals, whereas the dxy orbital has the lowest orbital energy. In general, the following orbital ordering (in order of increasing orbital energy) was found to be operative: dxy < dxz = dyz ≤ dz(2) < dx(2)-y(2). The square-antiprism geometry does not lead to large energy gaps between the d orbitals, which leads to an S = 2 ground state for the Fe(II) complex. Nevertheless, the dxy orbital has significantly lower energy relative to that of the dxz and dyz orbitals. Accordingly, the ground state of the Fe(II) complex corresponds unambiguously to a dxy(2)dxz(1)dyz(1)dz(2)(1)dx(2)-y(2)(1) electronic configuration. Unsurprisingly, the Mn(II) complex has an S = 5/2 ground state and no low-energy d-d excited states within 1.0 eV of the ground state. The Co(II) complex, on the other hand, has both a low-lying S = 1/2 state and multiple low-energy S = 3/2 states. Very long metal-nitrogen bonds are predicted for the Ni(II) and Cu(II) complexes; these bonds may be too fragile to survive in solution or in the solid state, and the complexes may therefore not be isolable. Overall, the different exchange-correlation functionals provided a qualitatively consistent and plausible picture of the low-energy d-d excited states of the complexes.

ARTICLES: Nonlinear interaction of infrared waves on a VO2 surface at a semiconductor-metal phase transition

NASA Astrophysics Data System (ADS)

Berger, N. K.; Zhukov, E. A.; Novokhatskiĭ, V. V.

1984-04-01

The use of a semiconductor-metal phase transition for wavefront reversal of laser radiation was proposed. An investigation was made of nonlinear reflection of CO2 laser radiation at a phase transition in VO2. A three-wave interaction on a VO2 surface was achieved using low-power cw and pulsed CO2 lasers. In the first case, the intensity reflection coefficient was 0.5% for a reference wave intensity of 0.9 W/cm2 and in the second case, it was 42% for a threshold reference wave energy density of 0.6-0.8 mJ/cm2.

Measurement-noise maximum as a signature of a phase transition.

PubMed

Chen, Zhi; Yu, Clare C

2007-02-02

We propose that a maximum in measurement noise can be used as a signature of a phase transition. As an example, we study the energy and magnetization noise spectra associated with first- and second-order phase transitions by using Monte Carlo simulations of the Ising model and 5-state Potts model in two dimensions. For a finite size system, the total noise power and the low frequency white noise S(f0 and the total noise power vanishes. f(-1)(knee) is approximately the equilibration time.

Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.

PubMed

Zakharov, Boris A; Michalchuk, Adam A L; Morrison, Carole A; Boldyreva, Elena V

2018-03-28

The thermosalient effect (crystal jumping on heating) attracts much attention as both an intriguing academic phenomenon and in relation to its potential for the development of molecular actuators but its mechanism remains unclear. 1,2,4,5-Tetrabromobenzene (TBB) is one of the most extensively studied thermosalient compounds that has been shown previously to undergo a phase transition on heating, accompanied by crystal jumping and cracking. The difference in the crystal structures and intermolecular interaction energies of the low- and high-temperature phases is, however, too small to account for the large stress that arises over the course of the transformation. The energy is released spontaneously, and crystals jump across distances that exceed the crystal size by orders of magnitude. In the present work, the anisotropy of lattice strain is followed across the phase transition by single-crystal X-ray diffraction, focusing on the structural evolution from 273 to 343 K. A pronounced lattice softening is observed close to the transition point, with the structure becoming more rigid immediately after the phase transition. The diffraction studies are further supported by theoretical analysis of pairwise intermolecular energies and zone-centre lattice vibrations. Only three modes are found to monotonically soften up to the phase transition, with complex behaviour exhibited by the remaining lattice modes. The thermosalient effect is delayed with respect to the structural transformation itself. This can originate from the martensitic mechanism of the transformation, and the accumulation of stress associated with vibrational switching across the phase transition. The finding of this study sheds more light on the nature of the thermosalient effect in 1,2,4,5-tetrabromobenzene and can be applicable also to other thermosalient compounds.

HD in C₆₀: theoretical prediction of the inelastic neutron scattering spectrum and its temperature dependence.

PubMed

Xu, Minzhong; Ye, Shufeng; Lawler, Ronald; Turro, Nicholas J; Bačić, Zlatko

2013-09-13

We report rigorous quantum calculations of the inelastic neutron scattering (INS) spectra of HD@C₆₀, over a range of temperatures from 0 to 240 K and for two incident neutron wavelengths used in recent experimental investigations. The computations were performed using our newly developed methodology, which incorporates the coupled five-dimensional translation-rotation (T-R) eigenstates of the guest molecule as the initial and final states of the INS transitions, and yields highly detailed spectra. Depending on the incident neutron wavelength, the number of computed INS transitions varies from almost 500 to over 2000. The low-temperature INS spectra display the fingerprints of the coupling between the translational and rotational motions of the entrapped HD molecule, which is responsible for the characteristic splitting patterns of the T-R energy levels. INS transitions from the ground T-R state of HD to certain sublevels of excited T-R multiplets have zero intensity and are absent from the spectra. This surprising finding is explained by the new INS selection rule introduced here. The calculated spectra exhibit strong temperature dependence. As the temperature increases, numerous new peaks appear, arising from the transitions originating in excited T-R states which become populated. Our calculations show that the higher temperature features typically comprise two or more transitions close in energy and with similar intensities, interspersed with numerous other transitions whose intensities are negligible. This implies that accurately calculated energies and intensities of INS transitions which our methodology provides will be indispensable for reliable interpretation and assignment of the experimental spectra of HD@C₆₀ and related systems at higher temperatures.

Particle signatures of magnetic topology at the magnetopause: AMPTE/CCE observations

NASA Technical Reports Server (NTRS)

Fuselier, S. A.; Anderson, B. J.; Onsager, T. G.

1995-01-01

Electron distributions at energies above 50 eV have been found to be a sensitive indicator of magnetic topology for magnetopause crossings of the AMPTE/CCE spacecraft. Progressing from the magnetosheath to the magnetosphere two abrupt transitions occur. First, the magnetosheath electron population directed either parallel or antiparallel to the magnetic field is replaced by a streaming, heated magnetosheath electron population. The other half of the distribution is unchanged. The region with unidirectional, heated magnetosheath electrons is identified as the magnetosheath boundary layer (MSBL). Second, the unheated magnetosheath electron population is replaced by a heated population nearly identical to the population encountered in the MSBL, resulting in a symmetric counterstreaming distribution. The region populated by the bidirectional heated magnetosheath electrons is identified as the low-latitude boundary layer (LLBL). The MSBL and LLBL identified by the electron transitions are the same as the regions identified using ion composition measurements. The magnetosheath-MSBL transition reflects a change in magnetic topology from a solar wind field line to one that threads the magnetopause, and the existence of a magnetosheath-MSBL transition implies that the magnetopause is open. When the current layer is easily identified, the MSBL-LLBL transition coincides with the magnetopause current layer, indicating that the magnetosheath electrons are heated in the current layer. Both magnetosheath-MSBL and MSBL-LLBL transitions are observed for low as well as high magnetic shears. Moreover, the transitions are particularly clear for low shear implying that magnetic topology boundaries are sharp even when abrupt changes in the field and other plasma parameters are absent. Furthermore, for low magnetic shear, solar wind ions with low parallel drift speeds make up the majority of the LLBL population indicating that the magnetosheath plasma has convected directly across the magnetosheath plasma has converted directly across the magnetopause. These observations are consistent with quasi-steady, high-latitude reconnection and indicate that the signatures of this reconnection geometry are commonly present in the subpolar region.

Current induced polycrystalline-to-crystalline transformation in vanadium dioxide nanowires

PubMed Central

Jeong, Junho; Yong, Zheng; Joushaghani, Arash; Tsukernik, Alexander; Paradis, Suzanne; Alain, David; Poon, Joyce K. S.

2016-01-01

Vanadium dioxide (VO2) exhibits a reversible insulator-metal phase transition that is of significant interest in energy-efficient nanoelectronic and nanophotonic devices. In these applications, crystalline materials are usually preferred for their superior electrical transport characteristics as well as spatial homogeneity and low surface roughness over the device area for reduced scattering. Here, we show applied electrical currents can induce a permanent reconfiguration of polycrystalline VO2 nanowires into crystalline nanowires, resulting in a dramatically reduced hysteresis across the phase transition and reduced resistivity. Low currents below 3 mA were sufficient to cause the local temperature in the VO2 to reach about 1780 K to activate the irreversible polycrystalline-to-crystalline transformation. The crystallinity was confirmed by electron microscopy and diffraction analyses. This simple yet localized post-processing of insulator-metal phase transition materials may enable new methods of studying and fabricating nanoscale structures and devices formed from these materials. PMID:27892519

Protons sensitize epithelial cells to mesenchymal transition.

PubMed

Wang, Minli; Hada, Megumi; Saha, Janapriya; Sridharan, Deepa M; Pluth, Janice M; Cucinotta, Francis A

2012-01-01

Proton radiotherapy has gained more favor among oncologists as a treatment option for localized and deep-seated tumors. In addition, protons are a major constituent of the space radiation astronauts receive during space flights. The potential for these exposures to lead to, or enhance cancer risk has not been well studied. Our objective is to study the biological effects of low energy protons on epithelial cells and its propensity to enhance transforming growth factor beta 1 (TGFβ1)-mediated epithelial-mesenchymal transition (EMT), a process occurring during tumor progression and critical for invasion and metastasis. Non-transformed mink lung epithelial cells (Mv1Lu) and hTERT- immortalized human esophageal epithelial cells (EPC) were used in this study. EMT was identified by alterations in cell morphology, EMT-related gene expression changes determined using real-time PCR, and EMT changes in specific cellular markers detected by immunostaining and western blotting. Although TGFβ1 treatment alone is able to induce EMT in both Mv1Lu and EPC cells, low energy protons (5 MeV) at doses as low as 0.1 Gy can enhance TGFβ1 induced EMT. Protons alone can also induce a mild induction of EMT. SD208, a potent TGFβ Receptor 1 (TGFβR1) kinase inhibitor, can efficiently block TGFβ1/Smad signaling and attenuate EMT induction. We suggest a model for EMT after proton irradiation in normal and cancerous tissue based on our results that showed that low and high doses of protons can sensitize normal human epithelial cells to mesenchymal transition, more prominently in the presence of TGFβ1, but also in the absence of TGFβ1.

Shape coexistence close to N = 50 in the neutron-rich isotope 80Ge investigated by IBM-2

NASA Astrophysics Data System (ADS)

Zhang, Da-Li; Mu, Cheng-Fu

2018-02-01

The properties of the low-lying states, especially the relevant shape coexistence in 80Ge, close to one of most neutron-rich doubly magic nuclei at N = 50 and Z = 28, have been investigated within the framework of the proton-neutron interacting model (IBM-2). Based on the fact that the relative energy of the d neutron boson is different from that of the proton boson, the calculated energy levels of low-lying states and E2 transition strengths can reproduce the experimental data very well. Particularly, the first excited state {0}2+, which is intimately related to the shape coexistence phenomenon, is reproduced quite nicely. The {ρ }2(E0,{0}2+\\to {0}1+) transition strength is also predicted. The experimental data and theoretical results indicate that both collective spherical and γ-soft vibration structures coexist in 80Ge. Supported by National Natural Science Foundation of China (11475062, 11647306, 11147148)

Effect of Doping on Hydrogen Evolution Reaction of Vanadium Disulfide Monolayer.

PubMed

Qu, Yuanju; Pan, Hui; Kwok, Chi Tat; Wang, Zisheng

2015-12-01

As cheap and abundant materials, transitional metal dichalcogenide monolayers have attracted increasing interests for their application as catalysts in hydrogen production. In this work, the hydrogen evolution reduction of doped vanadium disulfide monolayers is investigated based on first-principles calculations. We find that the doping elements and concentration affect strongly the catalytic ability of the monolayer. We show that Ti-doping can efficiently reduce the Gibbs free energy of hydrogen adsorption in a wide range of hydrogen coverage. The catalytic ability of the monolayer at high hydrogen coverage can be improved by low Ti-density doping, while that at low hydrogen coverage is enhanced by moderate Ti-density doping. We further show that it is much easier to substitute the Ti atom to the V atom in the vanadium disulfide (VS2) monolayer than other transitional metal atoms considered here due to its lowest and negative formation energy. It is expected that the Ti-doped VS2 monolayer may be applicable in water electrolysis with improved efficiency.

Shape coexistence from lifetime and branching-ratio measurements in 68,70Ni

DOE PAGES

Crider, B. P.; Prokop, C. J.; Liddick, S. N.; ...

2016-10-15

Shape coexistence near closed-shell nuclei, whereby states associated with deformed shapes appear at relatively low excitation energy alongside spherical ones, is indicative of the rapid change in structure that can occur with the addition or removal of a few protons or neutrons. Near 68Ni (Z=28, N=40), the identification of shape coexistence hinges on hitherto undetermined transition rates to and from low-energy 0 + states. In 68,70Ni, new lifetimes and branching ratios have been measured. These data enable quantitative descriptions of the 0 + states through the deduced transition rates and serve as sensitive probes for characterizing their nuclear wave functions.more » The results are compared to, and consistent with, large-scale shell-model calculations which predict shape coexistence. With the firm identification of this phenomenon near 68Ni, shape coexistence is now observed in all currently accessible regions of the nuclear chart with closed proton shells and mid-shell neutrons.« less

Phase transition with trivial quantum criticality in an anisotropic Weyl semimetal

NASA Astrophysics Data System (ADS)

Li, Xin; Wang, Jing-Rong; Liu, Guo-Zhu

2018-05-01

When a metal undergoes continuous quantum phase transition, the correlation length diverges at the critical point and the quantum fluctuation of order parameter behaves as a gapless bosonic mode. Generically, the coupling of this boson to fermions induces a variety of unusual quantum critical phenomena, such as non-Fermi liquid behavior and various emergent symmetries. Here, we perform a renormalization group analysis of the semimetal-superconductor quantum criticality in a three-dimensional anisotropic Weyl semimetal. Surprisingly, distinct from previously studied quantum critical systems, the anomalous dimension of anisotropic Weyl fermions flows to zero very quickly with decreasing energy, and the quasiparticle residue takes a nonzero value. These results indicate that the quantum fluctuation of superconducting order parameter is irrelevant at low energies, and a simple mean-field calculation suffices to capture the essential physics of the superconducting transition. We thus obtain a phase transition that exhibits trivial quantum criticality, which is unique comparing to other invariably nontrivial quantum critical systems. Our theoretical prediction can be experimentally verified by measuring the fermion spectral function and specific heat.

Ultra-high-rate pseudocapacitive energy storage in two-dimensional transition metal carbides

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

Lukatskaya, Maria R.; Kota, Sankalp; Lin, Zifeng

In this study, the use of fast surface redox storage (pseudocapacitive) mechanisms can enable devices that store much more energy than electrical double-layer capacitors (EDLCs) and, unlike batteries, can do so quite rapidly. Yet, few pseudocapacitive transition metal oxides can provide a high power capability due to their low intrinsic electronic and ionic conductivity. Here we demonstrate that two-dimensional transition metal carbides (MXenes) can operate at rates exceeding those of conventional EDLCs, but still provide higher volumetric and areal capacitance than carbon, electrically conducting polymers or transition metal oxides. We applied two distinct designs for MXene electrode architectures with improvedmore » ion accessibility to redox-active sites. A macroporous Ti 3C 2T x MXene film delivered up to 210 F g –1 at scan rates of 10 V s –1, surpassing the best carbon supercapacitors known. In contrast, we show that MXene hydrogels are able to deliver volumetric capacitance of ~1,500 F cm –3 reaching the previously unmatched volumetric performance of RuO 2.« less

Linear Optical Response of Silicon Nanotubes Under Axial Magnetic Field

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh

2013-01-01

We investigated the optical properties of silicon nanotubes (SiNTs) in the low energy region, E < 0.5 eV, and middle energy region, 1.8 eV < E < 2 eV. The dependence of optical matrix elements and linear susceptibility on radius and magnetic field, in terms of one-dimensional (1-d) wavevector and subband index, is calculated using the tight-binding approximation. It is found that, on increasing the nanotube diameter, the low-energy peaks show red-shift and their intensities are decreased. Also, we found that in the middle energy region all tubes have two distinct peaks, where the energy position of the second peak is approximately constant and independent of the nanotube diameter. Comparing the band structure of these tubes in different magnetic fields, several differences are clearly seen, such as splitting of degenerate bands, creation of additional band-edge states, and bandgap modification. It is found that applying the magnetic field leads to a phase transition in zigzag silicon hexagonal nanotubes (Si h-NTs), unlike in zigzag silicon gear-like nanotubes (Si g-NTs), which remain semiconducting in any magnetic field. We found that the axial magnetic field has two effects on the linear susceptibility spectrum, namely broadening and splitting. The axial magnetic field leads to the creation of a peak with energy less than 0.2 eV in metallic Si h-NTs, whereas in the absence of a magnetic field such a transition is not allowed.

Fragility of Liquids, Polyamorphism, Nucleation, and Folding Directions, in the Landscape Paradigm

NASA Astrophysics Data System (ADS)

Angell, C. A.

1998-03-01

Combination of the observations that cold glasses are rigid over eons, warm glasses (near their glass transitions) can densify, and most cooling liquids would, by extrapolation of observed entropy-temperature functions, achieve negative entropies well above OK if not salvaged by kinetics leads to the notion that substances which cannot find deep energy minima by 3 dimensional ordering of their particles must ``live" on a landscape of innumerable closely spaced and interconnected energy ``basins of probability" , the configuration space of amorphous substances. This energy hypersurface, which current studies suggest has a comparable multiplicity per heavy-atom particle regardless of how the particles are connected, provides the source of both excess liquid entropy and low temperature glass rigidity. If the energy distribution is narrow, the total entropy can be excited over a narrow temperature interval above T_g. The liquid then exhibits a high excess heat capacity and, directionally bonded cases aside, so called ``fragile" kinetic characteristics. A dynamic crossover to a liquid with different behavior occurs when the landscape entropy is almost fully excited. In extreme (highly cooperative) cases the crossover can occur via a first order transition in which much of the landscape entropy is excited isothermally. While this is rare in liquids, and in any case is difficult to observe because of promoted crystallization, it is quite common in mesoscopic systems which lack ordered packing possibilities but do have low energy amorphous configurations available. This is the case with proteins which often have ``all or nothing" transitions between folded and unfolded states, and behave like ``glassy" systems in their native (folded) states. Since phase transitions in many particle systems require nucleation, the identification of the nucleation step and its kinetic distinction from overall folding kinetics should be an important part of the understanding of the protein folding problem. The possibility exists that in certain cases an aberrant step in the nucleation event, facilitated by mutant nucleotide sequences or by third agents (heterogeneous nucleating agents), will trigger folding down an alternative and pathogenic route to a second stable state. This possibility should be evaluated, using nucleation kinetics analysis techniques, as an approach to understanding the initiation of ``mad cow" disease cerebral pathology.

Potential Energy Curves, Transition Dipole Moments, and Franck-Condon Factors of the 12 Low-Lying States of BrO- Anion.

PubMed

Yin, Yuan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

2017-11-02

This work investigates the spectroscopic parameters, vibrational levels, and transition probabilities of 12 low-lying states, which are generated from the first dissociation limit, Br( 2 P u ) + O - ( 2 P u ), of the BrO - anion. The 12 states are X 1 Σ + , 2 1 Σ + , 1 1 Σ - , 1 1 Π, 2 1 Π, 1 1 Δ, a 3 Π, 1 3 Σ + , 2 3 Σ + , 1 3 Σ - , 2 3 Π, and 1 3 Δ. The potential energy curves are calculated with the complete active-space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with Davidson modification. The dissociation energy D 0 of X 1 Σ + state is determined to be approximately 26876.44 cm -1 , which agrees well with the experimental one of 26494.50 cm -1 . Of these 12 states, the 2 1 Σ + , 1 1 Σ - , 2 1 Π, 1 1 Δ, 1 3 Σ + , 2 3 Σ + , 2 3 Π, and 1 3 Δ states are very weakly bound states, whose well depths are only several-hundred cm -1 . The a 3 Π, 2 3 Π, and 1 3 Δ states are inverted and account for the spin-orbit coupling effect. No states are repulsive regardless of whether the spin-orbit coupling effect is included. The spectroscopic parameters and vibrational levels are determined. The transition dipole moments of 12-pair electronic states are calculated. Franck-Condon factors of a number of transitions of more than 20-pair electronic states are evaluated. The electronic transitions are discussed. The spin-orbit coupling effect on the spectroscopic parameters and vibrational properties is profound for all the states except for X 1 Σ + , a 3 Π, and 1 1 Π. The spectroscopic parameters and transition probabilities obtained in this paper can provide some powerful guidelines for observing these states in a proper spectroscopy experiment, in particular the states that have very shallow potential wells.

Accurate estimations of electromagnetic transitions of Sn IV for stellar and interstellar media

NASA Astrophysics Data System (ADS)

Biswas, Swapan; Das, Arghya; Bhowmik, Anal; Majumder, Sonjoy

2018-04-01

Here we report on accurate ab initio calculations to study astrophysically important electromagnetic transition parameters among different low-lying states of Sn IV. Our ab initio calculations are based on the sophisticated relativistic coupled-cluster theory, which almost exhausts many important electron correlations. To establish the accuracy of the calculations, we compare our results with the available experiments and estimates the transition amplitudes in length and velocity gauged forms. Most of these allowed and forbidden transition wavelengths lie in the infrared region, and they can be observed in the different cool stellar and interstellar media. For the improvement of uncertainty, we use experimental energies to the estimations of the above transition parameters. The presented data will be helpful to find the abundances of the ion in different astrophysical and laboratory plasma.

Mesoscopic Metal-Insulator Transition at Ferroelastic Domain Walls in VO2

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

Jones, Keith M; Kalinin, Sergei V; Kolmakov, Andrei

2010-01-01

The novel phenomena induced by symmetry breaking at homointerfaces between ferroic variants in ferroelectric and ferroelastic materials have attracted recently much attention. Using variable temperature scanning microwave microscopy, we demonstrate the mesoscopic strain-induced metal-insulator phase transitions in the vicinity of ferroelastic domain walls in the semiconductive VO2 that nucleated at temperatures as much as 10-12 C below bulk transition, resulting in the formation of conductive channels in the material. Density functional theory is used to rationalize the process low activation energy. This behavior, linked to the strain inhomogeneity inherent in ferroelastic materials, can strongly affect interpretation of phase-transition studies inmore » VO2 and similar materials with symmetry-lowering transitions, and can also be used to enable new generations of electronic devices though strain engineering of conductive and semiconductive regions.« less

Accurate estimations of electromagnetic transitions of Sn IV for stellar and interstellar media

NASA Astrophysics Data System (ADS)

Biswas, Swapan; Das, Arghya; Bhowmik, Anal; Majumder, Sonjoy

2018-07-01

Here, we report on accurate ab initio calculations to study astrophysically important electromagnetic transition parameters among different low-lying states of Sn IV. Our ab initio calculations are based on the sophisticated relativistic coupled cluster theory, which almost exhausts many important electron correlations. To establish the accuracy of the calculations, we compare our results with the available experiments and estimate the transition amplitudes in length and velocity gauged forms. Most of these allowed and forbidden transition wavelengths lie in the infrared region, and they can be observed in the different cool stellar and interstellar media. For the improvement of uncertainty, we use experimental energies to the estimations of the above transition parameters. The presented data will be helpful to find the abundances of the ion in different astrophysical and laboratory plasma.

Relativistic all-order many-body calculation of energies, wavelengths, and M 1 and E 2 transition rates for the 3 dn configurations in tungsten ions

NASA Astrophysics Data System (ADS)

Safronova, M. S.; Safronova, U. I.; Porsev, S. G.; Kozlov, M. G.; Ralchenko, Yu.

2018-01-01

Energy levels, wavelengths, magnetic-dipole and electric-quadrupole transition rates between the low-lying states are evaluated for W51 + to W54 + ions with 3 dn (n =2 to 5) electronic configurations by using an approach combining configuration interaction with the linearized coupled-cluster single-double method. The QED corrections are directly incorporated into the calculations and their effect is studied in detail. Uncertainties of the calculations are discussed. This study of such highly charged ions with the present method opens the way for future applications allowing an accurate prediction of properties for a very wide range of highly charged ions aimed at providing precision benchmarks for various applications.

Polarization of the light from the 3P(1)-2S(1) transition in proton beam excited helium. Ph.D. Thesis; [target gas pressure effects

NASA Technical Reports Server (NTRS)

Weinhous, M. S.

1973-01-01

Measurements of the polarization of the light from the 3 1p-2 1s transition in proton beam excited Helium have shown both a proton beam energy and Helium target gas pressure dependence. Results for the linear polarization fraction range from +2.6% at 100 keV proton energy to -5.5% at 450 keV. The zero crossover occurs at approximately 225 keV. This is in good agreement with other experimental work in the field, but in poor agreement with theoretical predictions. Measurements at He target gas pressures as low as .01 mtorr show that the linear polarization fraction is still pressure dependent at .01 mtorr.

Possible existence of two amorphous phases of d-mannitol related by a first-order transition

NASA Astrophysics Data System (ADS)

Zhu, Men; Wang, Jun-Qiang; Perepezko, John H.; Yu, Lian

2015-06-01

We report that the common polyalcohol d-mannitol may have two amorphous phases related by a first-order transition. Slightly above its glass transition temperature Tg (284 K), the supercooled liquid (SCL) of d-mannitol transforms to a low-energy, apparently amorphous phase with stronger hydrogen bonds. The enthalpy of this so-called Phase X is approximately halfway between those of the known amorphous and crystalline phases, a position low for glass aging and high for crystal polymorphs. Similar to the SCL, Phase X is transparent with broad X-ray diffraction and Raman scattering; upon temperature cycling, it exhibits a glass-transition-like change of heat capacity. On fast heating, Phase X transforms back to the SCL near Tg + 50 K, enabling a determination of their equilibrium temperature. The presence of d-sorbitol as a plasticizer enables observation of a first-order transition from the SCL to Phase X entirely in the liquid state (liquid-liquid transition). The transition from d-mannitol's SCL to Phase X has intriguing similarities with the formation of the glacial phase of triphenyl phosphite (TPP) and the conversion from high-density to low-density amorphous ice, both studied intensely in the context of polyamorphism. All three processes occur near Tg with substantial enthalpy decrease toward the crystalline phases; the processes in water and d-mannitol both strengthen the hydrogen bonds. In contrast to TPP, d-mannitol's Phase X forms more rapidly and can transform back to the SCL. These features make d-mannitol a valuable new model for understanding polyamorphism.

Probing Long-Range Neutrino-Mediated Forces with Atomic and Nuclear Spectroscopy.

PubMed

Stadnik, Yevgeny V

2018-06-01

The exchange of a pair of low-mass neutrinos between electrons, protons, and neutrons produces a "long-range" 1/r^{5} potential, which can be sought for in phenomena originating on the atomic and subatomic length scales. We calculate the effects of neutrino-pair exchange on transition and binding energies in atoms and nuclei. In the case of atomic s-wave states, there is a large enhancement of the induced energy shifts due to the lack of a centrifugal barrier and the highly singular nature of the neutrino-mediated potential. We derive limits on neutrino-mediated forces from measurements of the deuteron binding energy and transition energies in positronium, muonium, hydrogen, and deuterium, as well as isotope-shift measurements in calcium ions. Our limits improve on existing constraints on neutrino-mediated forces from experiments that search for new macroscopic forces by 18 orders of magnitude. Future spectroscopy experiments have the potential to probe long-range forces mediated by the exchange of pairs of standard-model neutrinos and other weakly charged particles.

Phase Transformation Evolution in NiTi Shape Memory Alloy under Cyclic Nanoindentation Loadings at Dissimilar Rates

PubMed Central

Amini, Abbas; Cheng, Chun; Kan, Qianhua; Naebe, Minoo; Song, Haisheng

2013-01-01

Hysteresis energy decreased significantly as nanocrystalline NiTi shape memory alloy was under triangular cyclic nanoindentation loadings at high rate. Jagged curves evidenced discrete stress relaxations. With a large recovery state of maximum deformation in each cycle, this behavior concluded in several nucleation sites of phase transformation in stressed bulk. Additionally, the higher initial propagation velocity of interface and thermal activation volume, and higher levels of phase transition stress in subsequent cycles explained the monotonic decreasing trend of dissipated energy. In contrast, the dissipated energy showed an opposite increasing trend during triangular cyclic loadings at a low rate and 60 sec holding time after each unloading stage. Due to the isothermal loading rate and the holding time, a major part of the released latent heat was transferred during the cyclic loading resulting in an unchanged phase transition stress. This fact with the reorientation phenomenon explained the monotonic increasing trend of hysteresis energy. PMID:24336228

Probing Long-Range Neutrino-Mediated Forces with Atomic and Nuclear Spectroscopy

NASA Astrophysics Data System (ADS)

Stadnik, Yevgeny V.

2018-06-01

The exchange of a pair of low-mass neutrinos between electrons, protons, and neutrons produces a "long-range" 1 /r5 potential, which can be sought for in phenomena originating on the atomic and subatomic length scales. We calculate the effects of neutrino-pair exchange on transition and binding energies in atoms and nuclei. In the case of atomic s -wave states, there is a large enhancement of the induced energy shifts due to the lack of a centrifugal barrier and the highly singular nature of the neutrino-mediated potential. We derive limits on neutrino-mediated forces from measurements of the deuteron binding energy and transition energies in positronium, muonium, hydrogen, and deuterium, as well as isotope-shift measurements in calcium ions. Our limits improve on existing constraints on neutrino-mediated forces from experiments that search for new macroscopic forces by 18 orders of magnitude. Future spectroscopy experiments have the potential to probe long-range forces mediated by the exchange of pairs of standard-model neutrinos and other weakly charged particles.

10,11 B(α,n) 13 , 14N cross section measurements

NASA Astrophysics Data System (ADS)

Liu, Qian; Michael, Febbraro; Deboer, Richard; Michael, Wiescher

2017-09-01

10,11 B(α,n) 13 , 14N have been identified as possible background sources for underground experiments at low Eα energy. These reactions have been studied at University of Notre Dame's Nuclear Science Laboratory using Santa Anna 5 MV accelerator. 11B(α,n)14N was measured with a 3He counter, and a good R-matrix fit was obtained, which shows our data in agreement with other published data. Measurement of 10B(α,n)13N was performed down to Eα = 0.57 MeV, with two deuterated liquid scintillators, EJ315 and EJ301D, and with the help of unfolding technique, neutron energy information can be extracted. EJ301D is a newly-developed neutron detector, with better pulse shape discrimination, and has been used to do angular distribution measurements. Additionally, the (α ,α1 γ) and (n , pγ) channels have been monitored independently by observation of 718keV γ transition in 10B and 3853keV γ transition in 13C. Preliminary analysis indicates the discovery of a new resonance in low energy region. Research supported by NSF PHY-1430152, and JINA PHY-1419765.

Nuclear spin-isospin excitations from covariant quasiparticle-vibration coupling

NASA Astrophysics Data System (ADS)

Robin, Caroline; Litvinova, Elena

2016-09-01

Methods based on the relativistic Lagrangian of quantum hadrodynamics and nuclear field theory provide a consistent framework for the description of nuclear excitations, naturally connecting the high- and medium-energy scales of mesons to the low-energy domain of nucleonic collective motion. Applied in the neutral channel, this approach has been quite successful in describing the overall transition strength up to high excitation energies, as well as fine details of the low-lying distribution. Recently, this method has been extended to the description of spin-isospin excitations in open-shell nuclei. In the charge-exchange channel, the coupling between nucleons and collective vibrations generates a time-dependent proton-neutron effective interaction, in addition to the static pion and rho-meson exchange, and introduces complex configurations that induce fragmentation and spreading of the resonances. Such effects have a great impact on the quenching of the strength and on the computing of weak reaction rates that are needed for astrophysics modeling. Gamow-Teller transitions in medium-mass nuclei and associated beta-decay half-lives will be presented. Further developments aiming to include additional ground-state correlations will also be discussed. This work is supported by US-NSF Grants PHY-1404343 and PHY-1204486.

Near-optimal energy transitions for energy-state trajectories of hypersonic aircraft

NASA Technical Reports Server (NTRS)

Ardema, M. D.; Bowles, J. V.; Terjesen, E. J.; Whittaker, T.

1992-01-01

A problem of the instantaneous energy transition that occurs in energy-state approximation is considered. The transitions are modeled as a sequence of two load-factor bounded paths (either climb-dive or dive-climb). The boundary-layer equations associated with the energy-state dynamic model are analyzed to determine the precise location of the transition.

Raman scattering excitation spectroscopy of monolayer WS2.

PubMed

Molas, Maciej R; Nogajewski, Karol; Potemski, Marek; Babiński, Adam

2017-07-11

Resonant Raman scattering is investigated in monolayer WS 2 at low temperature with the aid of an unconventional technique, i.e., Raman scattering excitation (RSE) spectroscopy. The RSE spectrum is made up by sweeping the excitation energy, when the detection energy is fixed in resonance with excitonic transitions related to either neutral or charged excitons. We demonstrate that the shape of the RSE spectrum strongly depends on the selected detection energy. The resonance of outgoing light with the neutral exciton leads to an extremely rich RSE spectrum, which displays several Raman scattering features not reported so far, while no clear effect on the associated background photoluminescence is observed. Instead, when the outgoing photons resonate with the negatively charged exciton, a strong enhancement of the related emission occurs. Presented results show that the RSE spectroscopy can be a useful technique to study electron-phonon interactions in thin layers of transition metal dichalcogenides.

Transition-zone observations of rapid flare events as observed by OSO-8

NASA Technical Reports Server (NTRS)

Lites, B. W.

1981-01-01

The rapid dissipation of flare energy has been observed in the transition-zone line of C IV at 1548.2 A using the University of Colorado spectrometer aboard OSO-8. Impulsive brightenings have been resolved with characteristic rise times as low as 3.5s. One event is analyzed in detail, and it is inferred that the electron density is greater than 2 x 10 to the 11th/cu cm at a temperature of 60,000 K, and that the flare energy is deposited at a rate of 2 ergs/cu cm per sec or greater. The temporal behavior of the intensity at the center of the C IV line is consistent with a nonequilibrium ionization of C III through C V. If this event is a result of the multiple tearing mode instability as the primary energy release mechanism, then the observations indicate a preflare magnetic field of about 175 G.

Rate processes in gas phase

NASA Technical Reports Server (NTRS)

Hansen, C. F.

1983-01-01

Reaction-rate theory and experiment are given a critical review from the engineers' point of view. Rates of heavy-particle, collision-induced reaction in gas phase are formulated in terms of the cross sections and activation energies for reaction. The effect of cross section function shape and of excited state contributions to reaction both cause the slope of Arrhenius plots to differ from the true activation energy, except at low temperature. The master equations for chemically reacting gases are introduced, and dissociation and ionization reactions are shown to proceed primarily from excited states about kT from the dissociation or ionization limit. Collision-induced vibration, vibration-rotation, and pure rotation transitions are treated, including three-dimensional effects and conservation of energy, which have usually been ignored. The quantum theory of transitions at potential surface crossing is derived, and results are found to be in fair agreement with experiment in spite of some questionable approximations involved.

Low-density plasma formation in aqueous biological media using sub-nanosecond laser pulses

NASA Astrophysics Data System (ADS)

Genc, Suzanne L.; Ma, Huan; Venugopalan, Vasan

2014-08-01

We demonstrate the formation of low- and high-density plasmas in aqueous media using sub-nanosecond laser pulses delivered at low numerical aperture (NA = 0.25). We observe two distinct regimes of plasma formation in deionized water, phosphate buffered saline, Minimum Essential Medium (MEM), and MEM supplemented with phenol red. Optical breakdown is first initiated in a low-energy regime and characterized by bubble formation without plasma luminescence with threshold pulse energies in the range of Ep ≈ 4-5 μJ, depending on media formulation. The onset of this regime occurs over a very narrow interval of pulse energies and produces small bubbles (Rmax = 2-20 μm) due to a tiny conversion (η < 0.01%) of laser energy to bubble energy EB. The lack of visible plasma luminescence, sharp energy onset, and low bubble energy conversion are all hallmarks of low-density plasma (LDP) formation. At higher pulse energies (Ep = 11-20 μJ), the process transitions to a second regime characterized by plasma luminescence and large bubble formation. Bubbles formed in this regime are 1-2 orders of magnitude larger in size ( R max ≳ 100 μ m ) due to a roughly two-order-of-magnitude increase in bubble energy conversion (η ≳ 3%). These characteristics are consistent with high-density plasma formation produced by avalanche ionization and thermal runaway. Additionally, we show that supplementation of MEM with fetal bovine serum (FBS) limits optical breakdown to this high-energy regime. The ability to produce LDPs using sub-nanosecond pulses focused at low NA in a variety of cell culture media formulations without FBS can provide for cellular manipulation at high throughput with precision approaching that of femtosecond pulses delivered at high NA.

The new Wide-band Solar Neutrino Trigger for Super-Kamiokande

NASA Astrophysics Data System (ADS)

Carminati, Giada

Super-Kamiokande observes low energy electrons induced by the elastic scattering of 8B solar neutrinos. The transition region between vacuum and matter oscillations, with neutrino energy near 3 MeV, is still partially unexplored by any detector. Super-Kamiokande can study this intermediate regime adding a new software trigger. The Wide-band Intelligent Trigger (WIT) has been developed to simultaneously trigger and reconstruct very low energy electrons (above 2.49 kinetic MeV) with an e_ciency close to 100%. The WIT system, comprising 256-Hyperthreaded CPU cores and one 10-Gigabit Ethernet network switch, has been recently installed and integrated in the online DAQ system of SK and the complete system is currently in an advanced status of online data testing.

a Study of the Tungsten (001) Surface Using Low Energy Electron Diffraction and Other Electron Spectroscopies.

NASA Astrophysics Data System (ADS)

Kalceff, Marion Anne Stevens

The properties of the clean Tungsten (001) surfaces (both (1 x 1) and reconstructed (SQRT.(2 x SQRT.(2)R45(DEGREES) phases) and the effects of the common absorbates Hydrogen and Oxygen have been investigated using the techniques of Low Energy Electron Diffraction, Auger Electron Spectroscopy and Characteristic Electron Energy Loss Spectroscopy. The origins of features observed in Characteristic Energy Loss Spectra, very low energy (<10 eV) Secondary Electron Emission spectra and low energy (<40 eV) Auger spectra, are deduced and compared with recent relevant independently obtained theoretical data and with other, sometimes conflicting, analyses. The use of these spectroscopies as monitors of surface cleanliness is evaluated. In particular a previously unreported emission, observed during Oxygen adsorption, is attributed to an Auger transition involving the Oxygen 2s and 2p adsorbate levels. Experimental conventional LEED and improved resolution very low energy intensity versus energy spectra are compared with Dynamical spectra, calculated using the program package of M. A. Van Hove and S. Y. Tong or calculated by R. O. Jones using a previously determined saturated image barrier, within a spin dependent scattering model, respectively. Structural information about the clean (1 x 1), clean reconstructed (SQRT.(2 x SQRT.(2)R45(DEGREES) and Hydrogen saturated (1 x 1)-H surfaces have been obtained via visual comparison or R factor (E. Zanazzi and F. Jona) analysis of the conventional data. The conventional methods of LEED Intensity data collection are assessed and procedures to improve experimental reproducibility are proposed. From the analysis of the improved resolution data, and with reference to the corresponding set of very low energy electron reflection data also obtained for comparison, conclusions are made about the origins of fine structure observed in the experimental profiles and about the W(001) surface order before and after the temperature dependent reconstruction and during Hydrogen adsorption. Further information about the clean W(001)-(SQRT.(2 x SQRT.(2)R45(DEGREES) surface, including the clean surface transition temperature, the mode of reconstruction, and structural information is determined from the analyses of the LEED intensity pattern and temperature dependence. In particular it is found that the reconstruction involves both vertical and horizontal components of atomic displacement and is dependent upon the surface topography and defect structure. All results are evaluated in comparison with other relevant independent experimental or theoretical analyses, where possible.

Emergence of low-energy monopole strength in the neutron-rich calcium isotopes

NASA Astrophysics Data System (ADS)

Piekarewicz, J.

2017-10-01

Background: The isoscalar monopole response of neutron-rich nuclei is sensitive to both the incompressibility coefficient of symmetric nuclear matter and the density dependence of the symmetry energy. For exotic nuclei with a large neutron excess, a low-energy component emerges that is driven by transitions into the continuum. Purpose: While understanding the scaling of the giant monopole resonance with mass number is central to this work, the main goal of this paper is to explore the emergence, evolution, and origin of low-energy monopole strength along the even-even calcium isotopes: from 40Ca to 60Ca. Methods: The distribution of isoscalar monopole strength is computed in a relativistic random phase approximation (RPA) using three effective interactions that have been calibrated to the properties of finite nuclei and neutron stars. A nonspectral approach is adopted that allows for an exact treatment of the continuum without any reliance on discretization. This is particularly critical in the case of weakly bound nuclei with single-particle orbits near the continuum. The discretization of the continuum is neither required nor admitted. Results: For the stable calcium isotopes, no evidence of low-energy monopole strength is observed, even as the 1 f7 /2 neutron orbital is being filled and the neutron-skin thickness progressively grows. Further, in contrast to experimental findings, a mild softening of the monopole response with increasing mass number is predicted. Beyond 48Ca, a significant amount of low-energy monopole strength emerges as soon as the weak-binding neutron orbitals (2 p and 1 f5 /2 ) become populated. The emergence and evolution of low-energy strength is identified with transitions from these weakly bound states into the continuum—which is treated exactly in the RPA approach. Moreover, given that models with a soft symmetry energy tend to reach the neutron-drip line earlier than their stiffer counterparts, an inverse correlation is identified between the neutron-skin thickness and the inverse energy weighted sum. Conclusions: Despite experimental claims to the contrary, a mild softening of the giant monopole resonance is observed in going from 40Ca to 48Ca. Measurements for other stable calcium isotopes may be critical in elucidating the nature of the discrepancy. Moreover, given the early success in measuring the distribution of isoscalar monopole strength in the unstable 68Ni nucleus, new measurements along the unstable neutron-rich calcium isotopes are advocated in order to explore the critical role of the continuum in the development of a soft monopole mode.

Hierarchical structure of the energy landscape of proteins revisited by time series analysis. II. Investigation of explicit solvent effects

NASA Astrophysics Data System (ADS)

Alakent, Burak; Camurdan, Mehmet C.; Doruker, Pemra

2005-10-01

Time series analysis tools are employed on the principal modes obtained from the Cα trajectories from two independent molecular-dynamics simulations of α-amylase inhibitor (tendamistat). Fluctuations inside an energy minimum (intraminimum motions), transitions between minima (interminimum motions), and relaxations in different hierarchical energy levels are investigated and compared with those encountered in vacuum by using different sampling window sizes and intervals. The low-frequency low-indexed mode relationship, established in vacuum, is also encountered in water, which shows the reliability of the important dynamics information offered by principal components analysis in water. It has been shown that examining a short data collection period (100ps) may result in a high population of overdamped modes, while some of the low-frequency oscillations (<10cm-1) can be captured in water by using a longer data collection period (1200ps). Simultaneous analysis of short and long sampling window sizes gives the following picture of the effect of water on protein dynamics. Water makes the protein lose its memory: future conformations are less dependent on previous conformations due to the lowering of energy barriers in hierarchical levels of the energy landscape. In short-time dynamics (<10ps), damping factors extracted from time series model parameters are lowered. For tendamistat, the friction coefficient in the Langevin equation is found to be around 40-60cm-1 for the low-indexed modes, compatible with literature. The fact that water has increased the friction and that on the other hand has lubrication effect at first sight contradicts. However, this comes about because water enhances the transitions between minima and forces the protein to reduce its already inherent inability to maintain oscillations observed in vacuum. Some of the frequencies lower than 10cm-1 are found to be overdamped, while those higher than 20cm-1 are slightly increased. As for the long-time dynamics in water, it is found that random-walk motion is maintained for approximately 200ps (about five times of that in vacuum) in the low-indexed modes, showing the lowering of energy barriers between the higher-level minima.

Low energy proton capture study of the 14N(p, gamma)15O reaction

NASA Astrophysics Data System (ADS)

Daigle, Stephen Michael

The 14N(p,gamma)15O reaction regulates the rate of energy production for stars slightly more massive than the sun throughout stable hydrogen burning on the main sequence. The 14N(p,gamma)15O reaction rate also determines the luminosity for all stars after leaving the main sequence when their cores have exhausted hydrogen fuel, and later when they become red giant stars. The significant role that this reaction plays in stellar evolution has far-reaching consequences, from neutrino production in our Sun, to age estimates of globular clusters in our Galaxy. The weak cross section and inherent coincidence summing in the 15O gamma-ray decay scheme make a precision measurement of the astrophysical S-factor especially challenging, particularly for the ground-state transition. The present study, performed in the Laboratory for Experimental Nuclear Astrophysics (LENA), was aimed at measuring the ground-state transition at low energy by utilizing a new 24-element, position-sensitive, NaI(Tl) detector array. Because the array is highly segmented, the 14N( p,gamma)15O S-factor was evaluated for transitions to the ground, 5.18, 6.18, and 6.79 MeV states without the need for coincidence summing corrections. Additionally, the position-sensitivity of the detector was exploited to measure the angular correlation of the two-photon cascades. Software cuts were made to the data in order to identify single and coincident gamma-ray events and a fraction fit analysis technique was used to extract the characteristic 15O peaks from the composite gamma-ray spectrum. The results from the current work demonstrated a new approach to measuring weak nuclear cross sections near astrophysically relevant energies that, with refinements, has broader applications in gamma-ray spectroscopy.

Structural Property Effects for Platinum Modified Aluminide Coatings.

DTIC Science & Technology

1986-09-01

change from a low energy fracture to a high energy one occurs is called the DBTT. Transition temperatures are exhibited by body centered cubic and...tdapcrature as a result of residual ~:n~~.’ estresses unless the sample had been plastically deformed. Use ofpl~stic ..... .:,.as jilwed exam-ination of a...34 Fracture Properties of Superalloys," Superalloys Source Book, American Society for Metals, 1984. 11. American Society for Metals, Metals Handbook, Desk

Diffraction of electrons at intermediate energies

NASA Astrophysics Data System (ADS)

Ascolani, H.; Barrachina, R. O.; Guraya, M. M.; Zampieri, G.

1992-08-01

We present a theory of the elastic scattering of electrons from crystalline surfaces that contains both low-energy-electron-diffraction (LEED) effects at low energies and x-ray-photoelectron- and Auger-electron-diffraction (XPD/AED) effects at intermediate energies. The theory is based on a cluster-type approach to the scattering problem and includes temperature effects. The transition from one regime to the other may be explained as follows: At low energies all the scattered waves add coherently, and the intensity is dominated by LEED effects. At intermediate energies the thermal vibration of the atoms destroys the long-range coherency responsible for the LEED peaks, but affects little the interference of those waves that share parts of their paths inside the solid. Thus, the interference of these waves comes to dominate the intensity, giving rise to structures similar to those observed in XPD/AED experiments. We perform a calculation of the elastic reflection of electrons from Cu(001) that is in good agreement with the experiment in the range 200-1500 eV. At low energies the intensity is dominated by LEED peaks; at 400 eV LEED peaks and XPD/AED structures coexist; and above this energy the intensity is dominated by the latter. We analyze the contributions to the intensity at intermediate energies of the interferences in the incoming and outgoing parts of the electron path.

Nanostructured high-energy cathode materials for advanced lithium batteries

NASA Astrophysics Data System (ADS)

Sun, Yang-Kook; Chen, Zonghai; Noh, Hyung-Joo; Lee, Dong-Ju; Jung, Hun-Gi; Ren, Yang; Wang, Steve; Yoon, Chong Seung; Myung, Seung-Taek; Amine, Khalil

2012-11-01

Nickel-rich layered lithium transition-metal oxides, LiNi1-xMxO2 (M = transition metal), have been under intense investigation as high-energy cathode materials for rechargeable lithium batteries because of their high specific capacity and relatively low cost. However, the commercial deployment of nickel-rich oxides has been severely hindered by their intrinsic poor thermal stability at the fully charged state and insufficient cycle life, especially at elevated temperatures. Here, we report a nickel-rich lithium transition-metal oxide with a very high capacity (215 mA h g-1), where the nickel concentration decreases linearly whereas the manganese concentration increases linearly from the centre to the outer layer of each particle. Using this nano-functional full-gradient approach, we are able to harness the high energy density of the nickel-rich core and the high thermal stability and long life of the manganese-rich outer layers. Moreover, the micrometre-size secondary particles of this cathode material are composed of aligned needle-like nanosize primary particles, resulting in a high rate capability. The experimental results suggest that this nano-functional full-gradient cathode material is promising for applications that require high energy, long calendar life and excellent abuse tolerance such as electric vehicles.

Nanostructured high-energy cathode materials for advanced lithium batteries.

PubMed

Sun, Yang-Kook; Chen, Zonghai; Noh, Hyung-Joo; Lee, Dong-Ju; Jung, Hun-Gi; Ren, Yang; Wang, Steve; Yoon, Chong Seung; Myung, Seung-Taek; Amine, Khalil

2012-11-01

Nickel-rich layered lithium transition-metal oxides, LiNi(1-x)M(x)O(2) (M = transition metal), have been under intense investigation as high-energy cathode materials for rechargeable lithium batteries because of their high specific capacity and relatively low cost. However, the commercial deployment of nickel-rich oxides has been severely hindered by their intrinsic poor thermal stability at the fully charged state and insufficient cycle life, especially at elevated temperatures. Here, we report a nickel-rich lithium transition-metal oxide with a very high capacity (215 mA h g(-1)), where the nickel concentration decreases linearly whereas the manganese concentration increases linearly from the centre to the outer layer of each particle. Using this nano-functional full-gradient approach, we are able to harness the high energy density of the nickel-rich core and the high thermal stability and long life of the manganese-rich outer layers. Moreover, the micrometre-size secondary particles of this cathode material are composed of aligned needle-like nanosize primary particles, resulting in a high rate capability. The experimental results suggest that this nano-functional full-gradient cathode material is promising for applications that require high energy, long calendar life and excellent abuse tolerance such as electric vehicles.

Detection of topological phase transitions through entropy measurements: The case of germanene

NASA Astrophysics Data System (ADS)

Grassano, D.; Pulci, O.; Shubnyi, V. O.; Sharapov, S. G.; Gusynin, V. P.; Kavokin, A. V.; Varlamov, A. A.

2018-05-01

We propose a characterization tool for studies of the band structure of new materials promising for the observation of topological phase transitions. We show that a specific resonant feature in the entropy per electron dependence on the chemical potential may be considered as a fingerprint of the transition between topological and trivial insulator phases. The entropy per electron in a honeycomb two-dimensional crystal of germanene subjected to the external electric field is obtained from the first-principles calculation of the density of electronic states and the Maxwell relation. We demonstrate that, in agreement with the recent prediction of the analytical model, strong spikes in the entropy per particle dependence on the chemical potential appear at low temperatures. They are observed at the values of the applied bias both below and above the critical value that corresponds to the transition between the topological insulator and trivial insulator phases, whereas the giant resonant feature in the vicinity of the zero chemical potential is strongly suppressed at the topological transition point, in the low-temperature limit. In a wide energy range, the van Hove singularities in the electronic density of states manifest themselves as zeros in the entropy per particle dependence on the chemical potential.

Observation and modeling of deflagration-to-detonation (DDT) transition in low-density HMX

NASA Astrophysics Data System (ADS)

Tringe, Joseph; Vandersall, Kevin; Reaugh, Jack; Levie, Harold; Henson, Bryan; Smilowitz, Laura; Parker, Gary

2015-06-01

We employ simultaneous flash x-ray radiography and streak imaging, together with a multi-phase finite element model, to understand deflagration-to-detonation transition (DDT) phenomena in low-density (~ 1.2 gm/cm3) powder of the explosive cyclotetramethylene-tetranitramine (HMX). HMX powder was lightly hand-tamped in a 12.7 mm diameter column, relatively lightly-confined in an optically-transparent polycarbonate cylinder with wall thickness 25.4 mm. We observe apparent compaction of the powder in advance of the detonation transition, both by x-ray contrast and by the motion of small steel spheres pre-emplaced throughout the length of explosive. High-speed imaging along the explosive cylinder length provides a temporally continuous record of the transition that is correlated with the high-resolution x-ray image record. Preliminary simulation of these experiments with the HERMES model implemented in the ALE3D code enables improved understanding of the explosive particle burning, compaction and detonation phenomena which are implied by the observed reaction rate and transition location within the cylinder. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Ferroelectric properties and polarization dynamics in Ba{sub 4}Sm{sub 2}Ti{sub 4}Ta{sub 6}O{sub 30} tungsten bronze ceramics

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

Zhu, Xiao Li, E-mail: xiaolizi0618@zju.edu.cn; Chen, Xiang Ming

2016-04-11

Ferroelectricity and polarization reversal dynamics in Ba{sub 4}Sm{sub 2}Ti{sub 4}Ta{sub 6}O{sub 30} tungsten bronze ceramics were investigated by measuring dielectric spectra and the evolution of hysteresis loops over a wide temperature range. With decreasing temperature, the dielectric properties and differential scanning calorimetry results showed diffuse peaks at ∼280 K with large thermal hysteresis, suggesting a first order ferroelectric transition. A dielectric relaxation was observed at low temperature that followed the Vogel–Fulcher relationship. The saturation and remanent polarizations of the Ba{sub 4}Sm{sub 2}Ti{sub 4}Ta{sub 6}O{sub 30} ceramics showed remarkable dependence on the applied field and temperature. The temperature dependence of the coercivemore » field was divided into three linear regions and fitted to the Vopsaroiu model. Activation energies for polarization reversal of 0.73, 0.79, and 0.65 eV were determined for the following three regions: (I) the diffuse ferroelectric transition region (323.15–293.15 K), (II) the region just below the ferroelectric transition temperature (293.15–233.15 K), and (III) the low temperature relaxation region (233.15–173.15 K), respectively. The decrease of the activation energy in region III was attributed to the low temperature relaxation of Ba{sub 4}Sm{sub 2}Ti{sub 4}Ta{sub 6}O{sub 30}.« less

Locally Appropriate Energy Strategies for the Developing World: A focus on Clean Energy Opportunities in Borneo

NASA Astrophysics Data System (ADS)

Shirley, Rebekah Grace

This dissertation focuses on an integration of energy modeling tools to explore energy transition pathways for emerging economies. The spate of growth in the global South has led to a global energy transition, evidenced in part by a surge in the development of large scale energy infrastructure projects for the provision of reliable electricity service. The rational of energy security and exigency often usher these large scale projects through to implementation with minimal analysis of costs: social and environmental impact, ecological risk, or opportunity costs of alternative energy transition pathways foregone. Furthermore, development of energy infrastructure is inherently characterized by the involvement of a number of state and non-state actors, with varying interests, objectives and access to authority. Being woven through and into social institutions necessarily impacts the design, control and functionality of infrastructure. In this dissertation I therefore conceptualize energy infrastructure as lying at the intersection, or nexus, of people, the environment and energy security. I argue that energy infrastructure plans and policy should, and can, be informed by each of these fields of influence in order to appropriately satisfy local development needs. This case study explores the socio-techno-environmental context of contemporary mega-dam development in northern Borneo. I describe the key actors of an ongoing mega-dam debate and the constellation of their interaction. This highlights the role that information may play in public discourse and lends insight into how inertia in the established system may stymie technological evolution. I then use a combination of power system simulation, ecological modeling and spatial analysis to analyze the potential for, and costs and tradeoffs of, future energy scenarios. In this way I demonstrate reproducible methods that can support energy infrastructure decision making by directly addressing data limitation barriers. I offer a platform for integrated analysis that considers cost perspectives across the nexus. The management of energy transitions is a growing field, critically important to low carbon futures. With the broader implications of my study I hope to contribute to a paradigm shift away from the dominant large-scale energy infrastructure as a means of energy security discourse, to a more encompassing security agenda that considers distributed and localized solutions.

S-factor of 14 N (α, γ)18 F reaction at low-energies

NASA Astrophysics Data System (ADS)

Khalili, H.

2018-06-01

The astrophysical S-factor of the 14 N (α, γ)18 F reaction has been studied at range of bombarding energy 1-1.30 MeV. The 14 N (α, γ)18 F process is important in low energy astrophysics so that a possible source of energy in massive stars which have spent their hydrogen cycle. Using the Wood-saxon potential model, we have been calculated non resonances the astrophysical S-factors for the E 2 transition and our results for Eα = 0.0 MeV is S ≈ 0.5 MeV.b where from experimental is measured to Eα = 0.0 is S ≈ o . 7 MeV.b (Couch et al., 1971) that in comparison with our data good agreement is achieved for the astrophysical S-factor of this process.

Predominance of multielectron processes contributing to the intrinsic spectra of low-energy Auger transitions in copper and gold

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

Mukherjee, S. F.; Shastry, K.; Weiss, A. H.

2011-10-15

Positron-annihilation-induced Auger electron spectroscopy (PAES) was used to obtain Cu and Au Auger spectra that are free of primary-beam-induced backgrounds by impinging the positrons at an energy below the secondary-electron-emission threshold. The removal of the core electron via annihilation in the PAES process resulted in the elimination of postcollision effects. The spectra indicate that there is an intense low-energy tail (LET) associated with the Auger peak that extends all the way to 0 eV. The LET is interpreted as indicative of processes in which filling of the core hole by a valence electron results in the ejection of two ormore » more valence electrons which share the energy of the conventional core-valence-valence Auger electron.« less

Diffraction of electrons at intermediate energies: The role of phonons

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

Ascolani, H.; Zampieri, G.

1996-07-01

The intensity of electrons reflected {open_quote}{open_quote}elastically{close_quote}{close_quote} from crystalline surfaces presents two regimes: the low-energy or LEED regime ({lt}500 eV), in which the electrons are reflected along the Bragg directions, and the intermediate-energy or XPD/AED regime ({gt}500 eV), in which the maxima of intensity are along the main crystallographic axes. We present a model which explains this transition in terms of the excitation/absorption of phonons during the scattering. {copyright} {ital 1996 American Institute of Physics.}

An explanation of the very low fluorescence and phosphorescence in pyridine: a CASSCF/CASMP2 study

NASA Astrophysics Data System (ADS)

Varras, Panayiotis C.; Gritzapis, Panagiotis S.; Fylaktakidou, Konstantina C.

2018-01-01

In this work, we applied the multiconfigurational complete active space self-consistent field method and the multiconfigurational second-order perturbation theory CASMP2 to study the fundamental excited states of pyridine and its possible photophysical and photochemical transformations. Our calculations, which are in agreement with the experimental results corresponding to excitations around the 0-0 transition, showed that the very low experimentally observed fluorescence of pyridine is due to the presence of two almost isoenergetic crossings, one of triple character, S1/T1/S0 and the other of S1/S0 character. Both crossings are below the minimum of S1(nπ*) and have a common transition state (S1(TS)) with a very low energy barrier (1.85 kcal/mol or 0.08 eV at the CASMP2 level of theory) separating them. A third triple crossing of the type S1/T1/S0 lying lower with respect to the other two elucidates the observed T1→S0 radiationless transition. This explains not only pyridine's very low fluorescence and phosphorescence but also its almost negligible photochemistry, showing that photophysics is the prevalent process in this molecule.

On relaxation nature of glass transition in amorphous materials

NASA Astrophysics Data System (ADS)

Sanditov, Damba S.; Ojovan, Michael I.

2017-10-01

A short review on relaxation theories of glass transition is presented. The main attention is paid to modern aspects of the glass transition equation qτg = C, suggested by Bartenev in 1951 (q - cooling rate of the melt, τg - structural relaxation time at the glass transition temperature Tg). This equation represents a criterion of structural relaxation at transition from liquid to glass at T = Tg (analogous to the condition of mechanical relaxation ωτ = 1, where the maximum of mechanical loss is observed). The empirical parameter С = δTg has the meaning of temperature range δTg that characterizes the liquid-glass transition. Different approaches of δTg calculation are reviewed. In the framework of the model of delocalized atoms a modified kinetic criterion of glass transition is proposed (q/Tg)τg = Cg, where Cg ≅ 7·10-3 is a practically universal dimensionless constant. It depends on fraction of fluctuation volume fg, which is frozen at the glass transition temperature Cg = fg/ln(1/fg). The value of fg is approximately constant fg ≅ 0.025. At Tg the process of atom delocalization, i.e. its displacement from the equilibrium position, is frozen. In silicate glasses atom delocalization is reduced to critical displacement of bridge oxygen atom in Si-O-Si bridge necessary to switch a valence bond according to Muller and Nemilov. An equation is derived for the temperature dependence of viscosity of glass-forming liquids in the wide temperature range, including the liquid-glass transition and the region of higher temperatures. Notion of (bridge) atom delocalization is developed, which is related to necessity of local low activation deformation of structural network for realization of elementary act of viscous flow - activated switch of a valence (bridge) bond. Without atom delocalization (;trigger mechanism;) a switch of the valence bond is impossible and, consequently, the viscous flow. Thus the freezing of atom delocalization process at low temperatures, around Tg, leads to the cease of the viscous flow and transition of a melt to a glassy state. This occurs when the energy of disordered lattice thermal vibrations averaged to one atom becomes equal or less than the energy of atom delocalization. The Bartenev equation for cooling rate dependence of glass transition temperature Tg = Tg(q) is discussed. The value of fg calculated from the data on the Tg(q) dependence coincides with result of the fg calculation using the data on viscosity near the glass transition. Derivation of the Bartenev equation with the account of temperature dependence of activation energy of glass transition process is considered. The obtained generalized relation describes the Tg(q) dependence in a wider interval of the cooling rate compared Bartenev equation. Experimental data related to standard cooling rate q = 3 K/min were used in this work.

Kaon condensation in dense matter

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

Carlson, J.; Heiselberg, H.; Pandharipande, V. R.

The kaon energy in neutron matter is calculated analytically with the Klein-Gordon equation, by making a Wigner-Seitz cell approximation and employing a K{sup -}N square well potential. The transition from the low density Lenz potential, proportional to scattering length, to the high density Hartree potential is found to begin at fairly low densities. Exact nonrelativistic calculations of the kaon energy in a simple cubic crystal of neutrons are used to test the Wigner-Seitz and the Ericson-Ericson approximation methods. In this case the frequently used Erickson-Erickson approximation is found to be fairly accurate up to twice nuclear matter density. All themore » calculations indicate that by {approx}4 times nuclear matter density the Hartree limit is reached. We also show that in the Hartree limit the energy of zero momentum kaons does not have relativistic energy dependent factors present in the low density expansions. The results indicate that the density for kaon condensation is higher than previously estimated.« less

Detailed study of the structure of the low-energy magnetic excitations in overdoped La1.75Sr0.25CuO4

NASA Astrophysics Data System (ADS)

Ikeuchi, Kazuhiko; Kikuchi, Tatsuya; Nakajima, Kenji; Kajimoto, Ryoichi; Wakimoto, Shuichi; Fujita, Masaki

2018-05-01

To examine the detailed structure of low-energy magnetic excitations in a high-transition-temperature superconducting cuprate with heavily hole-doping, we performed inelastic neutron scattering experiments on La1.75Sr0.25CuO4. We observed clear dispersion relations of the previously reported incommensurate (IC) magnetic correlations at Qtet = (0.5 ± δ , 0.5) / (0.5 , 0.5 ± δ) [1]. In addition, we show the emergence of continuum magnetic excitations with a ring shape centered at Γ point Qtet = (0.5 , 0.5) in a constant energy spectrum at T = 50 K . The radius of the ring (r = 0.109) is smaller than the incommensurability (δ = 0.118) . This suggests that the origin of the ring-like excitations is different from that of the IC magnetic correlations, and the low-energy magnetic excitations of the La2-xSrxCuO4 system are inherently composed of these two kinds of excitations.

Carrier Envelope Phase Effect of a Long Duration Pulse in the Low Frequency Region

NASA Astrophysics Data System (ADS)

Zhao, Xi; Yang, Yu-Jun; Liu, Xue-Shen; Wang, Bing-Bing

2014-04-01

Using the characteristic of small energy difference between two high Rydberg states, we theoretically investigate the carrier envelope phase (CEP) effect in a bound-bound transition of an atom in a low-frequency long laser pulse with tens of optical cycles. Particularly, we first prepare a Rydberg state of a hydrogen-like atom by a laser field with the resonant frequency between this state and the ground state. Then by using a low-frequency long laser pulse interacting with this Rydberg atom, we calculate the population of another Rydberg state nearby this Rydberg state at the end of the laser pulse and find that the population changes dramatically with the CEP of the low-frequency pulse. This CEP effect is attributed to the interference between the positive-frequency and negative-frequency components in one-photon transition. These results may provide a method to measure the CEP value of a long laser pulse with low frequency.

An Institutional Approach to Understanding Energy Transitions

NASA Astrophysics Data System (ADS)

Koster, Auriane Magdalena

Energy is a central concern of sustainability because how we produce and consume energy affects society, economy, and the environment. Sustainability scientists are interested in energy transitions away from fossil fuels because they are nonrenewable, increasingly expensive, have adverse health effects, and may be the main driver of climate change. They see an opportunity for developing countries to avoid the negative consequences fossil-fuel-based energy systems, and also to increase resilience, by leap-frogging-over the centralized energy grid systems that dominate the developed world. Energy transitions pose both challenges and opportunities. Obstacles to transitions include 1) an existing, centralized, complex energy-grid system, whose function is invisible to most users, 2) coordination and collective-action problems that are path dependent, and 3) difficulty in scaling up RE technologies. Because energy transitions rely on technological and social innovations, I am interested in how institutional factors can be leveraged to surmount these obstacles. The overarching question that underlies my research is: What constellation of institutional, biophysical, and social factors are essential for an energy transition? My objective is to derive a set of "design principles," that I term institutional drivers, for energy transitions analogous to Ostrom's institutional design principles. My dissertation research will analyze energy transitions using two approaches: applying the Institutional Analysis and Development Framework and a comparative case study analysis comprised of both primary and secondary sources. This dissertation includes: 1) an analysis of the world's energy portfolio; 2) a case study analysis of five countries; 3) a description of the institutional factors likely to promote a transition to renewable-energy use; and 4) an in-depth case study of Thailand's progress in replacing nonrenewable energy sources with renewable energy sources. My research will contribute to our understanding of how energy transitions at different scales can be accomplished in developing countries and what it takes for innovation to spread in a society.

Bose-Einstein condensation in an ultra-hot gas of pumped magnons.

PubMed

Serga, Alexander A; Tiberkevich, Vasil S; Sandweg, Christian W; Vasyuchka, Vitaliy I; Bozhko, Dmytro A; Chumak, Andrii V; Neumann, Timo; Obry, Björn; Melkov, Gennadii A; Slavin, Andrei N; Hillebrands, Burkard

2014-03-11

Bose-Einstein condensation of quasi-particles such as excitons, polaritons, magnons and photons is a fascinating quantum mechanical phenomenon. Unlike the Bose-Einstein condensation of real particles (like atoms), these processes do not require low temperatures, since the high densities of low-energy quasi-particles needed for the condensate to form can be produced via external pumping. Here we demonstrate that such a pumping can create remarkably high effective temperatures in a narrow spectral region of the lowest energy states in a magnon gas, resulting in strikingly unexpected transitional dynamics of Bose-Einstein magnon condensate: the density of the condensate increases immediately after the external magnon flow is switched off and initially decreases if it is switched on again. This behaviour finds explanation in a nonlinear 'evaporative supercooling' mechanism that couples the low-energy magnons overheated by pumping with all the other thermal magnons, removing the excess heat, and allowing Bose-Einstein condensate formation.

Direct observation of the Higgs amplitude mode in a two-dimensional quantum antiferromagnet near the quantum critical point

NASA Astrophysics Data System (ADS)

Hong, Tao; Matsumoto, M.; Qiu, Y.; Chen, W. C.; Gentile, T. R.; Watson, S.; Awwadi, F. F.; Turnbull, M. M.; Dissanayake, S. E.; Agrawal, H.; Toft-Petersen, R.; Klemke, B.; Coester, K.; Schmidt, K. P.; Tennant, D. A.

The emergence of low-energy excitations in the spontaneous symmetry-breaking quantum phase transitions can be characterized by fluctuations of phase and amplitude of the order parameter. The phase oscillations correspond to the massless Nambu-Goldstone (or transverse) modes whereas the massive amplitude (or longitudinal) mode, analogous to the Higgs boson in particle physics, is prone to decay into a pair of low-energy Nambu-Goldstone modes in low dimensions, which makes it experimentally difficult to detect Here, using inelastic neutron scattering and applying the bondoperator theory, we directly and unambiguously identify the Higgs amplitude mode in a two dimensional S = 1/2 quantum antiferromagnet C9H18N2CuBr4 near a quantum critical point in two dimensions. Owing to an anisotropic energy gap of the transverse spin excitation, it kinematically prevents such decay and the Higgs amplitude mode acquires an infinite life time.

Hint of nonstandard Mikheyev-Smirnov-Wolfenstein dynamics in solar neutrino conversion

NASA Astrophysics Data System (ADS)

Palazzo, Antonio

2011-05-01

Motivated by the recent low-threshold measurements of the solar B8 neutrino spectrum performed by Borexino, Super-Kamiokande and the Sudbury Neutrino Observatory—all now monitoring the transition regime between low-energy (vacuumlike) and high-energy (matter-dominated) flavor conversions—we consider the role of subdominant dynamical terms induced by new flavor-changing interactions. We find that the presence of such perturbations with strength ˜10-1GF is now favored, offering a better description of the anomalous behavior suggested by the new results, whose spectrum shows no sign of the typical low-energy upturn predicted by the standard Mikheyev-Smirnov-Wolfenstein (MSW) mechanism. Our findings, if interpreted in a 2-flavor scheme, provide a hint of such new interactions at the ˜2σ level, which is rather robust with respect to 3-flavor effects possibly induced by nonzero θ13.

Direct measurement of ferromagnetic ordering in biaxially strained LaCoO3 thin films

NASA Astrophysics Data System (ADS)

Klie, R. F.; Yuan, T.; Tanase, M.; Yang, G.; Ramasse, Q.

2010-02-01

LaCoO3 undergoes a transition from a nonmagnetic to a paramagnetic semiconductor at 80 K, associated with a spin-state transition of the Co3+ ions. It was proposed that the temperature of the spin-state transition depends strongly on the LaCoO3 lattice parameter, suggesting that strain can stabilize different spin states at different temperatures. By combining atomic-resolution Z-contrast imaging, electron diffraction, and angular-resolved electron energy-loss spectroscopy (EELS) with in situ cooling experiments, we show that epitaxially strained LaCoO3 (001) thin films grown on LaAlO3 (001) do not undergo a low temperature spin-state transition. Our EELS study explores the origins of the ferromagnetic ordering in strained LaCoO3 films.

Entanglement renormalization and gauge symmetry

NASA Astrophysics Data System (ADS)

Tagliacozzo, L.; Vidal, G.

2011-03-01

A lattice gauge theory is described by a redundantly large vector space that is subject to local constraints and can be regarded as the low-energy limit of an extended lattice model with a local symmetry. We propose a numerical coarse-graining scheme to produce low-energy, effective descriptions of lattice models with a local symmetry such that the local symmetry is exactly preserved during coarse-graining. Our approach results in a variational ansatz for the ground state(s) and low-energy excitations of such models and, by extension, of lattice gauge theories. This ansatz incorporates the local symmetry in its structure and exploits it to obtain a significant reduction of computational costs. We test the approach in the context of a Z2 lattice gauge theory formulated as the low-energy theory of a specific regime of the toric code with a magnetic field, for lattices with up to 16×16 sites (162×2=512 spins) on a torus. We reproduce the well-known ground-state phase diagram of the model, consisting of a deconfined and spin-polarized phases separated by a continuous quantum phase transition, and obtain accurate estimates of energy gaps, ground-state fidelities, Wilson loops, and several other quantities.

Transient and chaotic low-energy transfers in a system with bistable nonlinearity

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

Romeo, F., E-mail: francesco.romeo@uniroma1.it; Manevitch, L. I.; Bergman, L. A.

2015-05-15

The low-energy dynamics of a two-dof system composed of a grounded linear oscillator coupled to a lightweight mass by means of a spring with both cubic nonlinear and negative linear components is investigated. The mechanisms leading to intense energy exchanges between the linear oscillator, excited by a low-energy impulse, and the nonlinear attachment are addressed. For lightly damped systems, it is shown that two main mechanisms arise: Aperiodic alternating in-well and cross-well oscillations of the nonlinear attachment, and secondary nonlinear beats occurring once the dynamics evolves solely in-well. The description of the former dissipative phenomenon is provided in a two-dimensionalmore » projection of the phase space, where transitions between in-well and cross-well oscillations are associated with sequences of crossings across a pseudo-separatrix. Whereas the second mechanism is described in terms of secondary limiting phase trajectories of the nonlinear attachment under certain resonance conditions. The analytical treatment of the two aformentioned low-energy transfer mechanisms relies on the reduction of the nonlinear dynamics and consequent analysis of the reduced dynamics by asymptotic techniques. Direct numerical simulations fully validate our analytical predictions.« less

Measurement of the E1/E3 phase in 226Ra

NASA Astrophysics Data System (ADS)

Amzal, N.; Butler, P. A.; Hawcroft, D.; Hammond, N. J.; Herzberg, R.-D.; Jones, G. D.; Scholey, C.; Stezowski, O.; Czosnyka, T.; Iwanicki, J.; Napiorkowski, P. J.; Julin, R.; Mach, H.; Cerderka¨Ll, J.; Fraile, L. M.; Fynbo, H. O. U.; Isolde Collaboration

2004-04-01

We report experimental attempts to determine the sign of the electric dipole moment (relative to the electric octupole moment) in the octupole deformed nucleus 226Ra. Sensitivity to this quantity is observed in the measured yields of γ-ray transitions following very low energy Coulomb excitation.

Water and greenhouse gas tradeoffs associated with a transition to a low carbon transportation system

EPA Science Inventory

Transportation fuels are heavily dominated by the use of petroleum, but concerns over oil depletion, energy security, and greenhouse gas emissions from petroleum combustion are driving the search for alternatives. As we look to shift away from petroleum-based transportation fuels...

Microcraters formed in glass by low density projectiles

NASA Technical Reports Server (NTRS)

Mandeville, J.-C.; Vedder, J. F.

1971-01-01

Microcraters were produced in soda-lime glass by the impact of low density projectiles of polystyrene with masses between 0.7 and 62 picograms and velocities between 2 and 14 kilometers per second. The morphology of the craters depends on the velocity and angle of incidence of the projectiles. The transitions in morphology of the craters formed by polystyrene spheres occur at higher velocities than they do for more dense projectiles. For oblique impact, the craters are elongated and shallow with the spallation threshold occuring at higher velocity. For normal incidence, the total displaced mass of the target material per unit of projectile kinetic energy increases slowly with the energy.

Cryogenic gamma detectors enable direct detection of 236U and minor actinides for non-destructive assay [Cryogenic gamma detectors enable direct detection of minor actinides for non-destructive assay

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

Velazquez, Miguel; Dreyer, Jonathan; Drury, Owen B.

2015-09-05

Here, we demonstrate the utility of a superconducting transition edge sensor (TES) γ-ray detector with high energy resolution and low Compton background for non-destructive assay (NDA) of a uranium sample from reprocessed nuclear fuel. We show that TES γ-detectors can separate low energy actinide γ-emissions from the background and nearby lines, even from minor isotopes whose signals are often obscured in NDA with conventional Ge detectors. Superconducting γ detectors may therefore bridge the gap between high-accuracy destructive assay (DA) and easier to-use NDA.

Anomalous critical behavior in the polymer collapse transition of three-dimensional lattice trails.

PubMed

Bedini, Andrea; Owczarek, Aleksander L; Prellberg, Thomas

2012-07-01

Trails (bond-avoiding walks) provide an alternative lattice model of polymers to self-avoiding walks, and adding self-interaction at multiply visited sites gives a model of polymer collapse. Recently a two-dimensional model (triangular lattice) where doubly and triply visited sites are given different weights was shown to display a rich phase diagram with first- and second-order collapse separated by a multicritical point. A kinetic growth process of trails (KGTs) was conjectured to map precisely to this multicritical point. Two types of low-temperature phases, a globule phase and a maximally dense phase, were encountered. Here we investigate the collapse properties of a similar extended model of interacting lattice trails on the simple cubic lattice with separate weights for doubly and triply visited sites. Again we find first- and second-order collapse transitions dependent on the relative sizes of the doubly and triply visited energies. However, we find no evidence of a low-temperature maximally dense phase with only the globular phase in existence. Intriguingly, when the ratio of the energies is precisely that which separates the first-order from the second-order regions anomalous finite-size scaling appears. At the finite-size location of the rounded transition clear evidence exists for a first-order transition that persists in the thermodynamic limit. This location moves as the length increases, with its limit apparently at the point that maps to a KGT. However, if one fixes the temperature to sit at exactly this KGT point, then only a critical point can be deduced from the data. The resolution of this apparent contradiction lies in the breaking of crossover scaling and the difference in the shift and transition width (crossover) exponents.

Spectral focusing of broadband silver electroluminescence in nanoscopic FRET-LEDs

NASA Astrophysics Data System (ADS)

Puchert, Robin P.; Steiner, Florian; Plechinger, Gerd; Hofmann, Felix J.; Caspers, Ines; Kirschner, Johanna; Nagler, Philipp; Chernikov, Alexey; Schüller, Christian; Korn, Tobias; Vogelsang, Jan; Bange, Sebastian; Lupton, John M.

2017-07-01

Few inventions have shaped the world like the incandescent bulb. Edison used thermal radiation from ohmically heated conductors, but some noble metals also exhibit 'cold' electroluminescence in percolation films, tunnel diodes, electromigrated nanoparticle aggregates, optical antennas or scanning tunnelling microscopy. The origin of this radiation, which is spectrally broad and depends on applied bias, is controversial given the low radiative yields of electronic transitions. Nanoparticle electroluminescence is particularly intriguing because it involves localized surface-plasmon resonances with large dipole moments. Such plasmons enable very efficient non-radiative fluorescence resonance energy transfer (FRET) coupling to proximal resonant dipole transitions. Here, we demonstrate nanoscopic FRET-light-emitting diodes which exploit the opposite process, energy transfer from silver nanoparticles to exfoliated monolayers of transition-metal dichalcogenides. In diffraction-limited hotspots showing pronounced photon bunching, broadband silver electroluminescence is focused into the narrow excitonic resonance of the atomically thin overlayer. Such devices may offer alternatives to conventional nano-light-emitting diodes in on-chip optical interconnects.

Peruvian perovskite Between Transition-metal to PGM/PlatinumGroupMetal Catalytic Fusion

NASA Astrophysics Data System (ADS)

Maksoed, Wh-

2016-11-01

Strongly correlated electronic materials made of simple building blocks, such as a transition-metal ion in an octahedral oxygen cage forming a perovskite structure- Dagotto & Tokura for examples are the high-temperature superconductivity & the CMR/Colossal Magnetoresistance . Helium-4 denotes from LC Case,ScD: "Catalytic Fusion of Deuterium into Helium-4"- 1998 dealt with gaseous D2- "contacted with a supported metallic catalyst at superatmospheric pressure". The catalyst is a platinum-group metal, at about 0.5% - 1% by weight, on activated C. Accompanies Stephen J Geier, 2010 quotes "transition metal complexes", the Energy thus produced is enormous, and because the deuterium is very cheap in the form of heavy water (less than US 1/g), the fuel cost is very low (<<1 %/KwH). "The oceans contain enough deuterium to satisfy the Earth's energy needs for many millions of year" to keep "maria"/Latin name of seas &Deuteronomy to be eternally preserves. Heartfelt Gratitudes to HE. Mr. Prof. Ir. HANDOJO.

Spectral focusing of broadband silver electroluminescence in nanoscopic FRET-LEDs.

PubMed

Puchert, Robin P; Steiner, Florian; Plechinger, Gerd; Hofmann, Felix J; Caspers, Ines; Kirschner, Johanna; Nagler, Philipp; Chernikov, Alexey; Schüller, Christian; Korn, Tobias; Vogelsang, Jan; Bange, Sebastian; Lupton, John M

2017-07-01

Few inventions have shaped the world like the incandescent bulb. Edison used thermal radiation from ohmically heated conductors, but some noble metals also exhibit 'cold' electroluminescence in percolation films, tunnel diodes, electromigrated nanoparticle aggregates, optical antennas or scanning tunnelling microscopy. The origin of this radiation, which is spectrally broad and depends on applied bias, is controversial given the low radiative yields of electronic transitions. Nanoparticle electroluminescence is particularly intriguing because it involves localized surface-plasmon resonances with large dipole moments. Such plasmons enable very efficient non-radiative fluorescence resonance energy transfer (FRET) coupling to proximal resonant dipole transitions. Here, we demonstrate nanoscopic FRET-light-emitting diodes which exploit the opposite process, energy transfer from silver nanoparticles to exfoliated monolayers of transition-metal dichalcogenides. In diffraction-limited hotspots showing pronounced photon bunching, broadband silver electroluminescence is focused into the narrow excitonic resonance of the atomically thin overlayer. Such devices may offer alternatives to conventional nano-light-emitting diodes in on-chip optical interconnects.

Localization and Symmetry Breaking in the Quantum Quasiperiodic Ising Glass

NASA Astrophysics Data System (ADS)

Chandran, A.; Laumann, C. R.

2017-07-01

Quasiperiodic modulation can prevent isolated quantum systems from equilibrating by localizing their degrees of freedom. In this article, we show that such systems can exhibit dynamically stable long-range orders forbidden in equilibrium. Specifically, we show that the interplay of symmetry breaking and localization in the quasiperiodic quantum Ising chain produces a quasiperiodic Ising glass stable at all energy densities. The glass order parameter vanishes with an essential singularity at the melting transition with no signatures in the equilibrium properties. The zero-temperature phase diagram is also surprisingly rich, consisting of paramagnetic, ferromagnetic, and quasiperiodically alternating ground-state phases with extended, localized, and critically delocalized low-energy excitations. The system exhibits an unusual quantum Ising transition whose properties are intermediate between those of the clean and infinite randomness Ising transitions. Many of these results follow from a geometric generalization of the Aubry-André duality that we develop. The quasiperiodic Ising glass may be realized in near-term quantum optical experiments.

Femtosecond laser pulse driven melting in gold nanorod aqueous colloidal suspension: Identification of a transition from stretched to exponential kinetics

DOE PAGES

Li, Yuelin; Jiang, Zhang; Lin, Xiao -Min; ...

2015-01-30

Many potential industrial, medical, and environmental applications of metal nanorods rely on the physics and resultant kinetics and dynamics of the interaction of these particles with light. We report a surprising kinetics transition in the global melting of femtosecond laser-driven gold nanorod aqueous colloidal suspension. At low laser intensity, the melting exhibits a stretched exponential kinetics, which abruptly transforms into a compressed exponential kinetics when the laser intensity is raised. It is found the relative formation and reduction rate of intermediate shapes play a key role in the transition. Supported by both molecular dynamics simulations and a kinetic model, themore » behavior is traced back to the persistent heterogeneous nature of the shape dependence of the energy uptake, dissipation and melting of individual nanoparticles. These results could have significant implications for various applications such as water purification and electrolytes for energy storage that involve heat transport between metal nanorod ensembles and surrounding solvents.« less

Exchange and Inelastic OH(+) + H Collisions on the Doublet and Quartet Electronic States.

PubMed

Bulut, Niyazi; Lique, François; Roncero, Octavio

2015-12-17

The exchange and inelastic state-to-state cross sections for the OH(+) + H collisions are computed from wave packet calculations using the doublet and quartet ground electronic potential energy surface (PES) correlating to the open shell reactants, for collision energies in the range of 1 meV to 0.7 eV. The doublet PES presents a deep insertion well, of ≈6 eV, but the exchange reaction has a rather low probability, showing that the mechanism is not statistical. This well is also responsible of a rather high rotational energy transfer, which makes the rigid-rotor approach overestimate the cross section for low Δj transitions and for high collisonal energies. The quartet PES, with a much shallower well, also presents a low exchange reaction cross section, but the inelastic state-to-state cross sections are very well reproduced by rigid-rotor calculations. When the electronic partition is used to obtain the total state-to-state cross section, the contribution of the doublet state becomes small, and the resulting total cross sections become close to those obtained for the quartet state. Thus, the total (quartet and doublet) cross sections for this open shell system can be reproduced rather satisfactorily by those obtained with the rigid-rotor approximation on the quartet state. Finally, we compare the new OH(+)-H cross sections with OH(+)-He ones recently computed. We found significant differences, especially for transitions with large Δj showing that specific OH(+)-H calculations had to be performed to accurately analyze the OH(+) emission from interstellar molecular clouds.

The ultrafast dynamics and conductivity of photoexcited graphene at different Fermi energies

PubMed Central

Turchinovich, Dmitry; Kläui, Mathias; Hendry, Euan; Polini, Marco

2018-01-01

For many of the envisioned optoelectronic applications of graphene, it is crucial to understand the subpicosecond carrier dynamics immediately following photoexcitation and the effect of photoexcitation on the electrical conductivity—the photoconductivity. Whereas these topics have been studied using various ultrafast experiments and theoretical approaches, controversial and incomplete explanations concerning the sign of the photoconductivity, the occurrence and significance of the creation of additional electron-hole pairs, and, in particular, how the relevant processes depend on Fermi energy have been put forward. We present a unified and intuitive physical picture of the ultrafast carrier dynamics and the photoconductivity, combining optical pump–terahertz probe measurements on a gate-tunable graphene device, with numerical calculations using the Boltzmann equation. We distinguish two types of ultrafast photo-induced carrier heating processes: At low (equilibrium) Fermi energy (EF ≲ 0.1 eV for our experiments), broadening of the carrier distribution involves interband transitions (interband heating). At higher Fermi energy (EF ≳ 0.15 eV), broadening of the carrier distribution involves intraband transitions (intraband heating). Under certain conditions, additional electron-hole pairs can be created [carrier multiplication (CM)] for low EF, and hot carriers (hot-CM) for higher EF. The resultant photoconductivity is positive (negative) for low (high) EF, which in our physical picture, is explained using solely electronic effects: It follows from the effect of the heated carrier distributions on the screening of impurities, consistent with the DC conductivity being mostly due to impurity scattering. The importance of these insights is highlighted by a discussion of the implications for graphene photodetector applications. PMID:29756035

Competing magnetostructural phases in a semiclassical system

NASA Astrophysics Data System (ADS)

O'Neal, Kenneth R.; Lee, Jun Hee; Kim, Maeng-Suk; Manson, Jamie L.; Liu, Zhenxian; Fishman, Randy S.; Musfeldt, Janice L.

2017-11-01

The interplay between charge, structure, and magnetism gives rise to rich phase diagrams in complex materials with exotic properties emerging when phases compete. Molecule-based materials are particularly advantageous in this regard due to their low energy scales, flexible lattices, and chemical tunability. Here, we bring together high pressure Raman scattering, modeling, and first principles calculations to reveal the pressure-temperature-magnetic field phase diagram of Mn[N(CN)2]2. We uncover how hidden soft modes involving octahedral rotations drive two pressure-induced transitions triggering the low → high magnetic anisotropy crossover and a unique reorientation of exchange planes. These magnetostructural transitions and their mechanisms highlight the importance of spin-lattice interactions in establishing phases with novel magnetic properties in Mn(II)-containing systems.

Nanostructured complex oxides as a route towards thermal behavior in artificial spin ice systems

NASA Astrophysics Data System (ADS)

Chopdekar, R. V.; Li, B.; Wynn, T. A.; Lee, M. S.; Jia, Y.; Liu, Z. Q.; Biegalski, M. D.; Retterer, S. T.; Young, A. T.; Scholl, A.; Takamura, Y.

2017-07-01

We have used soft x-ray photoemission electron microscopy to image the magnetization of single-domain L a0.7S r0.3Mn O3 nanoislands arranged in geometrically frustrated configurations such as square ice and kagome ice geometries. Upon thermal randomization, ensembles of nanoislands with strong interisland magnetic coupling relax towards low-energy configurations. Statistical analysis shows that the likelihood of ensembles falling into low-energy configurations depends strongly on the annealing temperature. Annealing to just below the Curie temperature of the ferromagnetic film (TC=338 K ) allows for a much greater probability of achieving low-energy configurations as compared to annealing above the Curie temperature. At this thermally active temperature of 325 K, the ensemble of ferromagnetic nanoislands explore their energy landscape over time and eventually transition to lower energy states as compared to the frozen-in configurations obtained upon cooling from above the Curie temperature. Thus, this materials system allows for a facile method to systematically study thermal evolution of artificial spin ice arrays of nanoislands at temperatures modestly above room temperature.

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

NASA Astrophysics Data System (ADS)

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

2016-09-01

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

Spectra of electrons emitted as a result of the sticking and annihilation of low energy positrons to the surfaces of graphene and highly oriented pyrolytic graphite (HOPG)

NASA Astrophysics Data System (ADS)

Chrysler, M.; Chirayath, V.; McDonald, A.; Lim, Z.; Shastry, K.; Gladen, R.; Fairchild, A.; Koymen, A.; Weiss, A.

Positron annihilation induced Auger electron spectroscopy (PAES) was used to study the positron induced low energy electron spectra from HOPG and a sample composed of 6-8 layers of graphene grown on polycrystalline copper. A low energy (~2eV) beam of positrons was used to implant positrons into a surface localized state on the graphene and HOPG samples. Measurements of the energy spectra of the positron induced electrons obtained using a TOF spectrometer indicate the presence of an annihilation induced KLL C Auger peak (at ~263 eV) along with a narrow low energy secondary peak due to an Auger mediated positron sticking (AMPS) process. A broad spectral feature was also observed below ~15 eV which we believe may be due to a VVV C Auger transition not previously observed. The energy dependence of the integrated intensity of the AMPS peak was measured for a series of incident positron kinetic energies ranging from ~1.5 eV up to 11 eV from which the binding energy of the surface localized positron state on graphene and HOPG was estimated. The implication of our results regarding the applicability of AMPS and PAES to the study of graphene surfaces and interfaces will be discussed. This work was supported by NSF Grant No. DMR 1508719 and DMR 1338130.

Instability of Insulators near Quantum Phase Transitions

NASA Astrophysics Data System (ADS)

Doron, A.; Tamir, I.; Levinson, T.; Ovadia, M.; Sacépé, B.; Shahar, D.

2017-12-01

Thin films of amorphous indium oxide undergo a magnetic field driven superconducting to insulator quantum phase transition. In the insulating phase, the current-voltage characteristics show large current discontinuities due to overheating of electrons. We show that the onset voltage for the discontinuities vanishes as we approach the quantum critical point. As a result, the insulating phase becomes unstable with respect to any applied voltage making it, at least experimentally, immeasurable. We emphasize that unlike previous reports of the absence of linear response near quantum phase transitions, in our system, the departure from equilibrium is discontinuous. Because the conditions for these discontinuities are satisfied in most insulators at low temperatures, and due to the decay of all characteristic energy scales near quantum phase transitions, we believe that this instability is general and should occur in various systems while approaching their quantum critical point. Accounting for this instability is crucial for determining the critical behavior of systems near the transition.

Low Reynolds number kappa-epsilon and empirical transition models for oscillatory pipe flow and heat transfer. M.S. Thesis

NASA Technical Reports Server (NTRS)

Bauer, Christopher

1993-01-01

Stirling engine heat exchangers are shell-and-tube type with oscillatory flow (zero-mean velocity) for the inner fluid. This heat transfer process involves laminar-transition turbulent flow motions under oscillatory flow conditions. A low Reynolds number kappa-epsilon model, (Lam-Bremhorst form), was utilized in the present study to simulate fluid flow and heat transfer in a circular tube. An empirical transition model was used to activate the low Reynolds number k-e model at the appropriate time within the cycle for a given axial location within the tube. The computational results were compared with experimental flow and heat transfer data for: (1) velocity profiles, (2) kinetic energy of turbulence, (3) skin friction factor, (4) temperature profiles, and (5) wall heat flux. The experimental data were obtained for flow in a tube (38 mm diameter and 60 diameter long), with the maximum Reynolds number based on velocity being Re(sub max) = 11840, a dimensionless frequency (Valensi number) of Va = 80.2, at three axial locations X/D = 16, 30 and 44. The agreement between the computations and the experiment is excellent in the laminar portion of the cycle and good in the turbulent portion. Moreover, the location of transition was predicted accurately. The Low Reynolds Number kappa-epsilon model, together with an empirical transition model, is proposed herein to generate the wall heat flux values at different operating parameters than the experimental conditions. Those computational data can be used for testing the much simpler and less accurate one dimensional models utilized in 1-D Stirling Engine design codes.

Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

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

Watanabe, Shinta, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp; Sawada, Yuki; Nakaya, Masato

We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe{sup 2+} to Fe{sup 3+} but also the 3d-3d intra-transitions of Fe{sup 3+} ions. In addition, the spin crossovermore » transition of Fe{sup 3+} predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe{sup 2+} ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni{sup 3+} ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe{sup 2+} ions and the charge-transfer transitions from Fe{sup 2+} to Ni{sup 3+} in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.« less

Low energy electron catalyst: the electronic origin of catalytic strategies.

PubMed

Davis, Daly; Sajeev, Y

2016-10-12

Using a low energy electron (LEE) as a catalyst, the electronic origin of the catalytic strategies corresponding to substrate selectivity, reaction specificity and reaction rate enhancement is investigated for a reversible unimolecular elementary reaction. An electronic energy complementarity between the catalyst and the substrate molecule is the origin of substrate selectivity and reaction specificity. The electronic energy complementarity is induced by tuning the electronic energy of the catalyst. The energy complementarity maximizes the binding forces between the catalyst and the molecule. Consequently, a new electronically metastable high-energy reactant state and a corresponding new low barrier reaction path are resonantly created for a specific reaction of the substrate through the formation of a catalyst-substrate transient adduct. The LEE catalysis also reveals a fundamental structure-energy correspondence in the formation of the catalyst-substrate transient adduct. Since the energy complementarities corresponding to the substrate molecules of the forward and the backward steps of the reversible reactions are not the same due to their structural differences, the LEE catalyst exhibits a unique one-way catalytic strategy, i.e., the LEE catalyst favors the reversible reaction more effectively in one direction. A characteristic stronger binding of the catalyst to the transition state of the reaction than in the initial reactant state and the final product state is the molecular origin of barrier lowering.

S-factor for radiative capture reactions for light nuclei at astrophysical energies

NASA Astrophysics Data System (ADS)

Ghasemi, Reza; Sadeghi, Hossein

2018-06-01

The astrophysical S-factors of thermonuclear reactions, including radiative capture reactions and their analysis in the frame of different theoretical models, are the main source of nuclear processes. We have done research on the radiative capture reactions importance in the framework of a potential model. Investigation of the reactions in the astrophysical energies is of great interest in the aspect of astrophysics and nuclear physics for developing correct models of burning and evolution of stars. The experimental measurements are very difficult and impossible because of these reactions occurrence at low-energies. In this paper we do a calculation on radiative capture astrophysical S-factors for nuclei in the mass region A < 17. We calculate the astrophysical factor for the dipole electronic transition E1 and magnetic dipole transition M1 and electric quadrupole transition E2 by using the M3Y potential for non-resonances and resonances captures. Then we have got the parameter of a central part and spin-orbit part of M3Y potential and spectroscopic factor for reaction channels. For the astrophysical S-factor of this article the good agreement is achieved In comparison with experimental data and other theoretical methods.

Development of Position-sensitive Transition-edge Sensor X-ray Detectors

NASA Technical Reports Server (NTRS)

Smith, S. J.; Bandler, S. R.; Brekosky, R. P.; Brown, A.-D.; Chervenak, J. A.; Eckard, M. E.; Finkbeiner, F. M.; Kelley, R. L.; Kilbourne, C. A.; Porter, F. s.;

Broadband ultrafast transient absorption of multiple exciton dynamics in lead sulfide nanocrystals

NASA Astrophysics Data System (ADS)

Gesuele, Felice; Wong, Chee Wei; Sfeir, Matthew; Misewich, James; Koh, Weonkyu; Murray, Christopher

2011-03-01

Multiple exciton generation (MEG) is under intense investigation as potential third-generation solar photovoltaics with efficiencies beyond the Shockley-Queisser limit. We examine PbS nanocrystals, dispersed and vigorously stirred in TCE solution, by means of supercontinuum femtosecond transient absorption (TA). TA spectra show the presence of first and second order bleaches for the 1Sh-Se and 1Ph-Pe excitonic transition while photoinduced absorption for the 1Sh,e-Ph,e transitions. We found evidence of carrier multiplication (MEG for single absorbed photon) from the analysis of the first and second order bleaches, in the limit of low number of absorbed photons (Nabs ~ 0.01), for energy three times and four times the Energy gap. The MEG efficiency, derived from the ratio between early-time to long-time TA signal, presents a strongly dispersive behavior with maximum red shifted respect the first absorption peak. Analysis of population dynamics shows that in presence of biexciton, the 1Sh-Se bleach peak is red-shifted indicating a positive binding energy. MEG efficiency estimation will be discussed with regards to spectral integration, correlated higher-order and first excitonic transitions, as well as the nanocrystal morphologies.

Using Dopants to Tune Oxygen Vacancy Formation in Transition Metal Oxide Resistive Memory.

PubMed

Jiang, Hao; Stewart, Derek A

2017-05-17

Introducing dopants is an important way to tailor and improve electronic properties of transition metal oxides used as high-k dielectric thin films and resistance switching layers in leading memory technologies, such as dynamic and resistive random access memory (ReRAM). Ta 2 O 5 has recently received increasing interest because Ta 2 O 5 -based ReRAM demonstrates high switching speed, long endurance, and low operating voltage. However, advances in optimizing device characteristics with dopants have been hindered by limited and contradictory experiments in this field. We report on a systematic study on how various metal dopants affect oxygen vacancy formation in crystalline and amorphous Ta 2 O 5 from first principles. We find that isoelectronic dopants and weak n-type dopants have little impact on neutral vacancy formation energy and that p-type dopants can lower the formation energy significantly by introducing holes into the system. In contrast, n-type dopants have a deleterious effect and actually increase the formation energy for charged oxygen vacancies. Given the similar doping trend reported for other binary transition metal oxides, this doping trend should be universally valid for typical binary transition metal oxides. Based on this guideline, we propose that p-type dopants (Al, Hf, Zr, and Ti) can lower the forming/set voltage and improve retention properties of Ta 2 O 5 ReRAM.

Suggestion for the detection of TiO2 in interstellar medium

NASA Astrophysics Data System (ADS)

Kumar Sharma, Mohit; Sharma, Monika; Chandra, Suresh

2017-09-01

Since all the carbon in oxygen-rich stars is locked into carbon monoxide (CO), how the formation of dust takes place in their environment is a matter of great interest. Being a refractory species, the titanium dioxide (TiO2) is thought to play important role in the dust-condensation sequence. The TiO2 is detected in the environment of red supergiant VY Canis Majoris through sub-millimeter wavelengths. All these lines are between the levels lying at high energies for which large kinetic temperature in the region is required. Based on the detailed study of transfer of radiation, we propose for the identification of TiO2 through its transitions between low lying levels. Using spectroscopic data, we have calculated energies of 100 rotational levels of para-TiO2 (up to 82 cm^{-1}) and the Einstein A-coefficients for radiative transitions between the levels. These Einstein A-coefficients along with the scaled values of collisional rate coefficients, we have solved a set of 100 statistical equilibrium equations coupled with 436 equations of radiative transfer. We have found 9 transitions having anomalous absorption and 6 transitions showing emission features. These transitions may help in identification of TiO2 in a cosmic object.

Assessment of environmental co-benefits of energy system decarbonisation - the case of UK air quality using Remote Sensing and Model simulations

NASA Astrophysics Data System (ADS)

Sobral Mourao, Z.; Konadu, D. D.; Damoah, R.

2016-12-01

The UK has a binding obligation to reduce GHG emission by 80% (based on 1990 levels) by 2050. Meeting this target requires extensive decarbonisation of the UK energy system. Different pathways that achieve this target at the lowest system costs are being explored at different levels of policy and decisions on future energy infrastructure. Whilst benefits of decarbonisation are mainly focused on the impacts on climate change, there are other potential environmental and health impacts such as air-quality. In particular, a decrease in fossil fuel use by directly substituting current systems with low-carbon technologies could lead to significant reductions in the concentrations of SO2, NOX, CO and other atmospheric pollutants. So far, the proposed decarbonisation pathways tend to target the electricity sector first, followed by a transition in transport and heating technologies and use. However, the spatial dimension of where short term changes in the energy sector occur in relation to high density population areas is not taken into account when defining the energy transition strategies. This may lead to limited short-term improvements in air quality within urban areas, where use of fossil fuels for heating and transport is the main contribution to overall atmospheric pollutant levels. It is therefore imperative to explore decarbonisation strategies that prioritise transition in sectors of the energy system that produce immediate improvements in air quality in key regions of the UK. This study aims to use a combination of Remote Sensing observations and atmospheric chemistry/transport modelling approaches to estimate and map the atmospheric pollutants impact of the traditional approach of decarbonising electricity first compared to a slower transition in the electricity sector, but faster change in end use sectors (heating and transport). This would provide an additional standard to compare future energy system pathways beyond the traditional metrics of cost and GHG emissions reductions.

Low-energy electron diffraction from ferroelectric surfaces: Dead layers and surface dipoles in clean Pb(Zr ,Ti )O 3(001 )

NASA Astrophysics Data System (ADS)

Teodorescu, Cristian M.; Pintilie, Lucian; Apostol, Nicoleta G.; Costescu, Ruxandra M.; Lungu, George A.; Hrib, LuminiÅ£a.; Trupinǎ, Lucian; Tǎnase, Liviu C.; Bucur, Ioana C.; Bocîrnea, Amelia E.

2017-09-01

The positions of the low energy electron diffraction (LEED) spots from ferroelectric single crystal films depend on its polarization state, due to electric fields generated outside of the sample. One may derive the surface potential energy, yielding the depth where the mobile charge carriers compensating the depolarization field are located (δ ). On ferroelectric Pb (Zr ,Ti ) O3 (001) samples, surface potential energies are between 6.7 and 10.6 eV, and δ values are unusually low, in the range of 1.8 ±0.4 Å . When δ is introduced in the values of the band bending inside the ferroelectric, a considerably lower value of the dielectric constant and/or of the polarization near the surface than their bulk values is obtained, evidencing either that the intrinsic `dielectric constant' of the material has this lower value or the existence of a `dead layer' at the free surface of clean ferroelectric films. The inwards polarization of these films is explained in the framework of the present considerations by the formation of an electron sheet on the surface. Possible explanations are suggested for discrepancies between the values found for surface potential energies from LEED experiments and those derived from the transition between mirror electron microscopy and low energy electron microscopy.

Neutron streak camera

DOEpatents

Wang, C.L.

1981-05-14

Apparatus for improved sensitivity and time resolution of a neutron measurement. The detector is provided with an electrode assembly having a neutron sensitive cathode which emits relatively low energy secondary electrons. The neutron sensitive cathode has a large surface area which provides increased sensitivity by intercepting a greater number of neutrons. The cathode is also curved to compensate for differences in transit time of the neutrons emanating from the point source. The slower speeds of the secondary electrons emitted from a certain portion of the cathode are matched to the transit times of the neutrons impinging thereupon.

New Growth Mode through Decorated Twin Boundaries

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

Bleikamp, Sebastian; Thoma, Arne; Polop, Celia

2006-03-24

Scanning tunneling microscopy and low energy electron diffraction were used to investigate the growth of partly twinned Ir thin films on Ir(111). A transition from the expected layer-by-layer to a defect dominated growth mode with a fixed lateral length scale and increasing roughness is observed. During growth, the majority of the film is stably transformed to twinned stacking. This transition is initiated by the energetic avoidance of the formation of intrinsic stacking faults compared to two independent twin faults. The atomistic details of the defect kinetics are outlined.

New growth mode through decorated twin boundaries.

PubMed

Bleikamp, Sebastian; Thoma, Arne; Polop, Celia; Pirug, Gerhard; Linke, Udo; Michely, Thomas

2006-03-24

Scanning tunneling microscopy and low energy electron diffraction were used to investigate the growth of partly twinned Ir thin films on Ir(111). A transition from the expected layer-by-layer to a defect dominated growth mode with a fixed lateral length scale and increasing roughness is observed. During growth, the majority of the film is stably transformed to twinned stacking. This transition is initiated by the energetic avoidance of the formation of intrinsic stacking faults compared to two independent twin faults. The atomistic details of the defect kinetics are outlined.

Neutron streak camera

DOEpatents

Wang, Ching L.

1983-09-13

Apparatus for improved sensitivity and time resolution of a neutron measurement. The detector is provided with an electrode assembly having a neutron sensitive cathode which emits relatively low energy secondary electrons. The neutron sensitive cathode has a large surface area which provides increased sensitivity by intercepting a greater number of neutrons. The cathode is also curved to compensate for differences in transit time of the neutrons emanating from the point source. The slower speeds of the secondary electrons emitted from a certain portion of the cathode are matched to the transit times of the neutrons impinging thereupon.

New potential energy surface for the HCS{sup +}–He system and inelastic rate coefficients

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

Dubernet, Marie-Lise; Quintas-Sánchez, Ernesto; Tuckey, Philip

2015-07-28

A new high quality potential energy surface is calculated at a coupled-cluster single double triple level with an aug-cc-pV5Z basis set for the HCS{sup +}–He system. This potential energy surface is used in low energy quantum scattering calculations to provide a set of (de)-excitation cross sections and rate coefficients among the first 20 rotational levels of HCS{sup +} by He in the range of temperature from 5 K to 100 K. The paper discusses the impact of the new ab initio potential energy surface on the cross sections at low energy and provides a comparison with the HCO{sup +}–He system.more » The HCS{sup +}–He rate coefficients for the strongest transitions differ by factors of up to 2.5 from previous rate coefficients; thus, analysis of astrophysical spectra should be reconsidered with the new rate coefficients.« less

Extensive packet excitations in FPU and Toda lattices

NASA Astrophysics Data System (ADS)

Christodoulidi, H.

2017-08-01

At low energies, the excitation of low-frequency packets of normal modes in the Fermi-Pasta-Ulam (FPU) and in the Toda model leads to exponentially localized energy profiles which resemble staircases and are identified by a slope σ that depends logarithmically on the specific energy \\varepsilon=E/N . Such solutions are found to lie on stable lower-dimensional tori, named q-tori. At higher energies there is a sharp transition of the system's localization profile to a straight-line one, determined by an N-dependent slope of the form σ ∼ (\\varepsilon N)-d , d > 0. We find that the energy crossover \\varepsilon c between the two energy regimes decays as 1/N , which indicates that q-tori disappear in the thermodynamic limit. Furthermore, we focus on the times that such localization profiles are practically frozen and we find that these “stickiness times” can rapidly and accurately distinguish between a power-law and a stretched exponential dependence in 1/\\varepsilon .

Monte Carlo simulations for the free energies of C60 and C70 fullerene crystals by acceptance ratio method and expanded ensemble method

NASA Astrophysics Data System (ADS)

Kim, Minkyu; Chang, Jaeeon; Sandler, Stanley I.

2014-02-01

Accurate values of the free energies of C60 and C70 fullerene crystals are obtained using expanded ensemble method and acceptance ratio method combined with the Einstein-molecule approach. Both simulation methods, when tested for Lennard-Jones crystals, give accurate results of the free energy differing from each other in the fifth significant digit. The solid-solid phase transition temperature of C60 crystal is determined from free energy profiles, and found to be 260 K, which is in good agreement with experiment. For C70 crystal, using the potential model of Sprik et al. [Phys. Rev. Lett. 69, 1660 (1992)], low-temperature solid-solid phase transition temperature is found to be 160 K determined from the free energy profiles. Whereas this is somewhat lower than the experimental value, it is in agreement with conventional molecular simulations, which validates the methodological consistency of the present simulation method. From the calculations of the free energies of C60 and C70 crystals, we note the significance of symmetry number for crystal phase needed to properly account for the indistinguishability of orientationally disordered states.

Electron Phonon Coupling versus Photoelectron Energy Loss at the Origin of Replica Bands in Photoemission of FeSe on SrTiO3

NASA Astrophysics Data System (ADS)

Li, Fengmiao; Sawatzky, George A.

2018-06-01

The recent observation of replica bands in single-layer FeSe /SrTiO3 by angle-resolved photoemission spectroscopy (ARPES) has triggered intense discussions concerning the potential influence of the FeSe electrons coupling with substrate phonons on the superconducting transition temperature. Here we provide strong evidence that the replica bands observed in the single-layer FeSe /SrTiO3 system and several other cases are largely due to the energy loss processes of the escaping photoelectron, resulted from the well-known strong coupling of external propagating electrons to Fuchs-Kliewer surface phonons in ionic materials in general. The photoelectron energy loss in ARPES on single-layer FeSe /SrTiO3 is calculated using the demonstrated successful semiclassical dielectric theory in describing low energy electron energy loss spectroscopy of ionic insulators. Our result shows that the observed replica bands are mostly a result of extrinsic photoelectron energy loss and not a result of the electron phonon interaction of the Fe d electrons with the substrate phonons. The strong enhancement of the superconducting transition temperature in these monolayers remains an open question.

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

Protons Sensitize Epithelial Cells to Mesenchymal Transition

PubMed Central

Wang, Minli; Hada, Megumi; Saha, Janapriya; Sridharan, Deepa M.; Pluth, Janice M.; Cucinotta, Francis A.

2012-01-01

Proton radiotherapy has gained more favor among oncologists as a treatment option for localized and deep-seated tumors. In addition, protons are a major constituent of the space radiation astronauts receive during space flights. The potential for these exposures to lead to, or enhance cancer risk has not been well studied. Our objective is to study the biological effects of low energy protons on epithelial cells and its propensity to enhance transforming growth factor beta 1 (TGFβ1)-mediated epithelial-mesenchymal transition (EMT), a process occurring during tumor progression and critical for invasion and metastasis. Non-transformed mink lung epithelial cells (Mv1Lu) and hTERT- immortalized human esophageal epithelial cells (EPC) were used in this study. EMT was identified by alterations in cell morphology, EMT-related gene expression changes determined using real-time PCR, and EMT changes in specific cellular markers detected by immunostaining and western blotting. Although TGFβ1 treatment alone is able to induce EMT in both Mv1Lu and EPC cells, low energy protons (5 MeV) at doses as low as 0.1 Gy can enhance TGFβ1 induced EMT. Protons alone can also induce a mild induction of EMT. SD208, a potent TGFβ Receptor 1 (TGFβR1) kinase inhibitor, can efficiently block TGFβ1/Smad signaling and attenuate EMT induction. We suggest a model for EMT after proton irradiation in normal and cancerous tissue based on our results that showed that low and high doses of protons can sensitize normal human epithelial cells to mesenchymal transition, more prominently in the presence of TGFβ1, but also in the absence of TGFβ1. PMID:22844446

Jahn–Teller Assisted Na Diffusion for High Performance Na Ion Batteries

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

Li, Xin; Wang, Yan; Wu, Di

2016-08-30

Na energy storage technology is strategically attractive for large scale applications such as grid energy storage. Here, we show in this paper that there is a clear relation between the Jahn$-$Teller activity of a transition metal ion at the end of charge and the mobility of Na in a cathode material. This is particularly important as mobility at the end of charge limits the capacity of current materials. Consequently, by using this classical piece of physics in the battery world, it is possible to create higher capacity Na-cathode materials. Even more exciting is that the ideal element to impart thismore » effect on cathodes is Fe, which is the least expensive of the transition metal oxides and can therefore enable low cost cathode materials.« less

Observation of magnetic excitons in LaCoO3

NASA Astrophysics Data System (ADS)

Giblin, S. R.; Terry, I.; Clark, S. J.; Prokscha, T.; Prabhakaran, D.; Boothroyd, A. T.; Wu, J.; Leighton, C.

2005-06-01

An impurity-driven magnetic phase transition has been investigated in LaCoO3 at temperatures below that of the thermally induced spin state transition of the Co3+ ion. We have discovered a saturating component of the magnetisation, which we attribute to previously unobserved interactions between magnetic excitons. These conclusions are confirmed by muon spin spectroscopy which indicates an ordering temperature of 50 K in both the transverse and zero-field configurations. Low-energy muon measurements demonstrate that the magnetic behaviour is independent of implantation energy and hence a property of the bulk of the material. The magnetic exciton formation is attributed to the interaction between electrons bound at oxygen vacancies and neighbouring cobalt ions, and is proposed as the precursor to the magneto-electronic phase separation recently observed in doped lanthanum cobaltite.

Air quality impacts of transit improvement, preferential lane, and carpool programs: an annotated bibliography of demonstration and analytical experience. Final report

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

DiRenzo, J.F.; Rubin, R.B.

1978-03-01

In accordance with the Clean Air Act Amendments of 1977, the Environmental Protection Agency is evaluating the use and cost-effectiveness of alternative short-range transit fare and service improvement strategies, carpool and vanpool strategies, and strategies involving the preferential treatment of high occupancy vehicles to improve air quality in urban areas. The evaluation of individual strategies and combinations of the above strategies includes their emission and air quality impacts and their related energy, noise, and economic impacts. A comprehensive literature review was also conducted, as part of this evaluation, to identify both observed and projected travel, emission, air quality, energy, noise,more » and economic impacts of the short-range low-cost strategies of interest.« less

Localized AdS_{5}×S^{5} Black Holes.

PubMed

Dias, Óscar J C; Santos, Jorge E; Way, Benson

2016-10-07

According to heuristic arguments, global AdS_{5}×S^{5} black holes are expected to undergo a phase transition in the microcanonical ensemble. At high energies, one expects black holes that respect the symmetries of the S^{5}; at low energies, one expects "localized" black holes that appear pointlike on the S^{5}. According to anti-de Sitter/conformal field theory correspondence, N=4 supersymmetric Yang-Mills (SYM) theory on a 3-sphere should therefore exhibit spontaneous R-symmetry breaking at strong coupling. In this Letter, we numerically construct these localized black holes. We extrapolate the location of this phase transition, and compute the expectation value of the broken scalar operator with lowest conformal dimension. Via the correspondence, these results offer quantitative predictions for N=4 SYM theory.

A low-cost miniaturised detector for environmental radioactivity measurements

NASA Astrophysics Data System (ADS)

Aplin, Karen; Briggs, Aaron; Hastings, Peter; Harrison, R. Giles; Marlton, Graeme; Baird, Adam

2017-04-01

We have developed a low-cost (£ few hundred), low-power (40mA), low-mass (30g) detector for environmental radioactivity measurements, using scintillator and solid state technology. The detector can measure energy and therefore has the capability to distinguish between different types of energetic particle. Results from recent tests, when our detector was integrated with a meteorological radiosonde system, and flew on a balloon up to 25km, identified the transition region between energetic particles near the surface, dominated by terrestrial gamma emissions, and higher-energy particles in the free troposphere from cosmic rays. The detector can be used with Bluetooth technology for remote monitoring, which is particularly useful for hazardous areas. It is also small and cheap enough to be used in sensor networks for a wide range of applications, from atmospheric science to disaster monitoring.

Modeling of the heat transfer in bypass transitional boundary-layer flows

NASA Technical Reports Server (NTRS)

Simon, Frederick F.; Stephens, Craig A.

1991-01-01

A low Reynolds number k-epsilon turbulence model and conditioned momentum, energy and turbulence equations were used to predict bypass transition heat transfer on a flat plate in a high-disturbance environment with zero pressure gradient. The use of conditioned equations was demonstrated to be an improvement over the use of the global-time-averaged equations for the calculation of velocity profiles and turbulence intensity profiles in the transition region of a boundary layer. The approach of conditioned equations is extended to include heat transfer and a modeling of transition events is used to predict transition onset and the extent of transition on a flat plate. The events, which describe the boundary layer at the leading edge, result in boundary-layer regions consisting of: (1) the laminar, (2) pseudolaminar, (3) transitional, and (4) turbulent boundary layers. The modeled transition events were incorporated into the TEXSTAN 2-D boundary-layer code which is used to numerically predict the heat transfer. The numerical predictions in general compared well with the experimental data and revealed areas where additional experimental information is needed.

Soft X-ray continuum radiation from low-energy pinch discharges of hydrogen

NASA Astrophysics Data System (ADS)

Mills, R.; Booker, R.; Lu, Y.; Lu

2013-10-01

Under a study contracted by GEN3 Partners, spectra of high current pinch discharges in pure hydrogen and helium were recorded in the extreme ultraviolet radiation region at the Harvard Smithsonian Center for Astrophysics (CfA) in an attempt to reproduce experimental results published by BlackLight Power, Inc. (BLP) showing predicted continuum radiation due to hydrogen in the 10-30 nm region (Mills, R. L. and Lu, Y. 2010 Hydrino continuum transitions with cutoffs at 22.8 nm and 10.1 nm. Int. J. Hydrog. Energy 35, 8446-8456, doi:10.1016?j.ijhydene.2010.05.098). Alternative explanations were considered to the claimed interpretation of the continuum radiation as being that emitted during transitions of H to lower-energy states (hydrinos). Continuum radiation was observed at CfA in the 10-30 nm region that matched BLP's results. Considering the low energy of 5.2 J per pulse, the observed radiation in the energy range of about 120-40 eV, reference experiments and analysis of plasma gases, cryofiltration to remove contaminants, and spectra of the electrode metal, no conventional explanation was found in the prior or present work to be plausible including contaminants, electrode metal emission, and Bremsstrahlung, ion recombination, molecular or molecular ion band radiation, and instrument artifacts involving radicals and energetic ions reacting at the charge-coupled device and H2 re-radiation at the detector chamber. Moreover, predicted selective extraordinarily high-kinetic energy H was observed by the corresponding Doppler broadening of the Balmer α line.

Possible existence of two amorphous phases of D-mannitol related by a first-order transition

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

Zhu, Men; Yu, Lian, E-mail: lian.yu@wisc.edu; Wang, Jun-Qiang

2015-06-28

We report that the common polyalcohol D-mannitol may have two amorphous phases related by a first-order transition. Slightly above its glass transition temperature T{sub g} (284 K), the supercooled liquid (SCL) of D-mannitol transforms to a low-energy, apparently amorphous phase with stronger hydrogen bonds. The enthalpy of this so-called Phase X is approximately halfway between those of the known amorphous and crystalline phases, a position low for glass aging and high for crystal polymorphs. Similar to the SCL, Phase X is transparent with broad X-ray diffraction and Raman scattering; upon temperature cycling, it exhibits a glass-transition-like change of heat capacity.more » On fast heating, Phase X transforms back to the SCL near T{sub g} + 50 K, enabling a determination of their equilibrium temperature. The presence of D-sorbitol as a plasticizer enables observation of a first-order transition from the SCL to Phase X entirely in the liquid state (liquid-liquid transition). The transition from D-mannitol’s SCL to Phase X has intriguing similarities with the formation of the glacial phase of triphenyl phosphite (TPP) and the conversion from high-density to low-density amorphous ice, both studied intensely in the context of polyamorphism. All three processes occur near T{sub g} with substantial enthalpy decrease toward the crystalline phases; the processes in water and D-mannitol both strengthen the hydrogen bonds. In contrast to TPP, D-mannitol’s Phase X forms more rapidly and can transform back to the SCL. These features make D-mannitol a valuable new model for understanding polyamorphism.« less

Investigation of low-cost oligoanthraquinones for alkaline, aqueous rechargeable batteries with cell potential up to 1.13 V

NASA Astrophysics Data System (ADS)

Dražević, Emil; Andersen, Anders Søndergaard; Wedege, Kristina; Henriksen, Martin Lahn; Hinge, Mogens; Bentien, Anders

2018-03-01

The transition to renewable energy sources has created need for stationary, low-cost electrical energy storage. A possible technology to address both cost and environmental concerns are batteries based on organic materials. The use of oligoanthraquinones as a replacement for metal hydrides or cadmium in nickel hydroxide rechargeable batteries is investigated in detail regarding polymer composition, electrochemical reversibility and electroactive species cost. Two different oligoanthraquinones are paired with a nickel hydroxide cathode and demonstrate cycling stability dependent on parameters such as supporting electrolyte strength, C-rate, and anode swelling. The energy efficiencies are up to 75% and the cell potential up to 1.13 V. Simple functionalization of the basic structure increases the cell potential by 100 mV.

Consolidation of hydrophobic transition criteria by using an approximate energy minimization approach.

PubMed

Patankar, Neelesh A

2010-06-01

Recent experimental work has successfully revealed pressure induced transition from Cassie to Wenzel state on rough hydrophobic substrates. Formulas, based on geometric considerations and imposed pressure, have been developed as transition criteria. In the past, transition has also been considered as a process of overcoming the energy barrier between the Cassie and Wenzel states. A unified understanding of the various considerations of transition has not been apparent. To address this issue, in this work, we consolidate the transition criteria with a homogenized energy minimization approach. This approach decouples the problem of minimizing the energy to wet the rough substrate, from the energy of the macroscopic drop. It is seen that the transition from Cassie to Wenzel state, due to depinning of the liquid-air interface, emerges from the approximate energy minimization approach if the pressure-volume energy associated with the impaled liquid in the roughness is included. This transition can be viewed as a process in which the work done by the pressure force is greater than the barrier due to the surface energy associated with wetting the roughness. It is argued that another transition mechanism, due to a sagging liquid-air interface that touches the bottom of the roughness grooves, is not typically relevant if the substrate roughness is designed such that the Cassie state is at lower energy compared to the Wenzel state.

Understanding Conversion-Type Electrodes for Lithium Rechargeable Batteries.

PubMed

Yu, Seung-Ho; Feng, Xinran; Zhang, Na; Seok, Jeesoo; Abruña, Héctor D

2018-02-20

The need/desire to lower the consumption of fossil fuels and its environmental consequences has reached unprecedented levels in recent years. A global effort has been undertaken to develop advanced renewable energy generation and especially energy storage technologies, as they would enable a dramatic increase in the effective and efficient use of renewable (and often intermittent) energy sources. The development of electrical energy storage (EES) technologies with high energy and power densities, long life, low cost, and safe use represents a challenge from both the fundamental science and technological application points of view. While the advent and broad deployment of lithium-ion batteries (LIBs) has dramatically changed the EES landscape, their performance metrics need to be greatly enhanced to keep pace with the ever-increasing demands imposed by modern consumer electronics and especially the emerging automotive markets. Current battery technologies are mostly based on the use of a transition metal oxide cathode (e.g., LiCoO 2 , LiFePO 4 , or LiNiMnCoO 2 ) and a graphite anode, both of which depend on intercalation/insertion of lithium ions for operation. While the cathode material currently limits the battery capacity and overall energy density, there is a great deal of interest in the development of high-capacity cathode materials as well as anode materials. Conversion reaction materials have been identified/proposed as potentially high-energy-density alternatives to intercalation-based materials. However, conversion reaction materials react during lithiation to form entirely new products, often with dramatically changed structure and chemistry, by reaction mechanisms that are still not completely understood. This makes it difficult to clearly distinguish the limitations imposed by the mechanism and practical losses from initial particle morphology, synthetic approaches, and electrode preparations. Transition metal compounds such as transition metal oxides, sulfides, fluorides, phosphides, and nitrides can undergo conversion reactions yielding materials with high theoretical capacity (generally from 500 to 1500 mA h g -1 ). In particular, a number of transition metal oxides and sulfides have shown excellent electrochemical properties as high-capacity anode materials. In addition, some transition metal fluorides have shown great potential as cathode materials for Li rechargeable batteries. In this Account we present mechanistic studies, with emphasis on the use of operando methods, of selected examples of conversion-type materials as both potentially high-energy-density anodes and cathodes in EES applications. We also include examples of the conceptually similar conversion-type reactions involving chalcogens and halogens, with emphasis on the Li-S system. In this case we focus on the problems arising from the low electrical conductivities of elemental sulfur and Li 2 S and the "redox shuttle" phenomena of polysulfides. In addition to mechanistic insights from the use of operando methods, we also cover several key strategies in electrode materials design such as controlling the size, morphology, composition, and architecture.

Asymmetric shape transitions of epitaxial quantum dots

PubMed Central

2016-01-01

We construct a two-dimensional continuum model to describe the energetics of shape transitions in fully faceted epitaxial quantum dots (strained islands) via minimization of elastic energy and surface energy at fixed volume. The elastic energy of the island is based on a third-order approximation, enabling us to consider shape transitions between pyramids, domes, multifaceted domes and asymmetric intermediate states. The energetics of the shape transitions are determined by numerically calculating the facet lengths that minimize the energy of a given island type of prescribed island volume. By comparing the energy of different island types with the same volume and analysing the energy surface as a function of the island shape parameters, we determine the bifurcation diagram of equilibrium solutions and their stability, as well as the lowest barrier transition pathway for the island shape as a function of increasing volume. The main result is that the shape transition from pyramid to dome to multifaceted dome occurs through sequential nucleation of facets and involves asymmetric metastable transition shapes. We also explicitly determine the effect of corner energy (facet edge energy) on shape transitions and interpret the results in terms of the relative stability of asymmetric island shapes as observed in experiment. PMID:27436989

Riemannian geometry of thermodynamics and systems with repulsive power-law interactions.

PubMed

Ruppeiner, George

2005-07-01

A Riemannian geometric theory of thermodynamics based on the postulate that the curvature scalar R is proportional to the inverse free energy density is used to investigate three-dimensional fluid systems of identical classical point particles interacting with each other via a power-law potential energy gamma r(-alpha) . Such systems are useful in modeling melting transitions. The limit alpha-->infinity corresponds to the hard sphere gas. A thermodynamic limit exists only for short-range (alpha>3) and repulsive (gamma>0) interactions. The geometric theory solutions for given alpha>3 , gamma>0 , and any constant temperature T have the following properties: (1) the thermodynamics follows from a single function b (rho T(-3/alpha) ) , where rho is the density; (2) all solutions are equivalent up to a single scaling constant for rho T(-3/alpha) , related to gamma via the virial theorem; (3) at low density, solutions correspond to the ideal gas; (4) at high density there are solutions with pressure and energy depending on density as expected from solid state physics, though not with a Dulong-Petit heat capacity limit; (5) for 33.7913 a phase transition is required to go between these regimes; (7) for any alpha>3 we may include a first-order phase transition, which is expected from computer simulations; and (8) if alpha-->infinity, the density approaches a finite value as the pressure increases to infinity, with the pressure diverging logarithmically in the density difference.

Validation of a RANS transition model using a high-order weighted compact nonlinear scheme

NASA Astrophysics Data System (ADS)

Tu, GuoHua; Deng, XiaoGang; Mao, MeiLiang

2013-04-01

A modified transition model is given based on the shear stress transport (SST) turbulence model and an intermittency transport equation. The energy gradient term in the original model is replaced by flow strain rate to saving computational costs. The model employs local variables only, and then it can be conveniently implemented in modern computational fluid dynamics codes. The fifth-order weighted compact nonlinear scheme and the fourth-order staggered scheme are applied to discrete the governing equations for the purpose of minimizing discretization errors, so as to mitigate the confusion between numerical errors and transition model errors. The high-order package is compared with a second-order TVD method on simulating the transitional flow of a flat plate. Numerical results indicate that the high-order package give better grid convergence property than that of the second-order method. Validation of the transition model is performed for transitional flows ranging from low speed to hypersonic speed.

Impact of hole doping on spin transition in perovskite-type cobalt oxides.

PubMed

Che, Xiangli; Li, Liping; Hu, Wanbiao; Li, Guangshe

2016-06-28

Series of perovskite PrCo1-xNixO3-δ (x = 0-0.4) were prepared and carefully investigated to understand the spin state transition driven by hole doping and further to reveal the effect of spin state transition on electronic conduction. It is shown that with increasing doping level, the transition temperature Ts for Co(3+) ions from low-spin (LS) to intermediate-spin (IS) reduces from 211.9 K for x = 0 to 190.5 K for x = 0.4. XPS and FT-IR spectra demonstrate that hole doping promoted this transition due to a larger Jahn-Teller distortion. Moreover, a thermal activation of spin disorder caused by thermal population of the spin states for Co ions has a great impact on the electrical transport of these perovskite samples. This work may shed light on the comprehension of spin transition in cobalt oxides through hole doping, which is promising for finding new strategies of enhancing electronic conduction, especially for energy and catalysis applications.

A long duration balloon-borne telescope for solar gamma-ray astronomy

NASA Technical Reports Server (NTRS)

Owens, Alan; Chupp, Edward L.; Dunphy, Philip P.

1989-01-01

A new solar gamma-ray telescope is described which is intended to take advantage of current long-duration ballon facilities such as the RACOON system. The primary scientific objective is to detect and measure gamma-ray lines from solar flares, along with the associated low-energy continuum. The proposed instrument is centered on a multiheaded Ge system and is designed to operate over the energy range 50 keV to 200 200 MeV. In the nuclear transition energy region, the average energy resolution of the primary detectors is over 20 times better than that achieved with the gamma-ray spectrometer on the Solar Maximum Mission satellite.

A long duration balloon-borne telescope for solar gamma-ray astronomy

NASA Astrophysics Data System (ADS)

Owens, Alan; Chupp, Edward L.; Dunphy, Philip P.

A new solar gamma-ray telescope is described which is intended to take advantage of current long-duration ballon facilities such as the RACOON system. The primary scientific objective is to detect and measure gamma-ray lines from solar flares, along with the associated low-energy continuum. The proposed instrument is centered on a multiheaded Ge system and is designed to operate over the energy range 50 keV to 200 200 MeV. In the nuclear transition energy region, the average energy resolution of the primary detectors is over 20 times better than that achieved with the gamma-ray spectrometer on the Solar Maximum Mission satellite.

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

NASA Astrophysics Data System (ADS)

Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So

2017-09-01

A new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss-Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm-1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

Development of Low Energy Gap and Fully Regioregular Polythienylenevinylene Derivative

DOE PAGES

David, Tanya M. S.; Zhang, Cheng; Sun, Sam-Shajing

2014-01-01

Low energy gap and fully regioregular conjugated polymers find its wide use in solar energy conversion applications. This paper will first briefly review this type of polymers and also report synthesis and characterization of a specific example new polymer, a low energy gap, fully regioregular, terminal functionalized, and processable conjugated polymer poly-(3-dodecyloxy-2,5-thienylene vinylene) or PDDTV. The polymer exhibited an optical energy gap of 1.46 eV based on the UV-vis-NIR absorption spectrum. The electrochemically measured highest occupied molecular orbital (HOMO) level is −4.79 eV, resulting in the lowest unoccupied molecular orbital (LUMO) level of −3.33 eV based on optical energy gap. The polymer wasmore » synthesized via Horner-Emmons condensation and is fairly soluble in common organic solvents such as tetrahydrofuran and chloroform with gentle heating. DSC showed two endothermic peaks at 67°C and 227°C that can be attributed to transitions between crystalline and liquid states. The polymer is thermally stable up to about 300°C. This polymer appears very promising for cost-effective solar cell applications.« less

Folding thermodynamics of model four-strand antiparallel beta-sheet proteins.

PubMed Central

Jang, Hyunbum; Hall, Carol K; Zhou, Yaoqi

2002-01-01

The thermodynamic properties for three different types of off-lattice four-strand antiparallel beta-strand protein models interacting via a hybrid Go-type potential have been investigated. Discontinuous molecular dynamic simulations have been performed for different sizes of the bias gap g, an artificial measure of a model protein's preference for its native state. The thermodynamic transition temperatures are obtained by calculating the squared radius of gyration R(g)(2), the root-mean-squared pair separation fluctuation Delta(B), the specific heat C(v), the internal energy of the system E, and the Lindemann disorder parameter Delta(L). Despite these models' simplicity, they exhibit a complex set of protein transitions, consistent with those observed in experimental studies on real proteins. Starting from high temperature, these transitions include a collapse transition, a disordered-to-ordered globule transition, a folding transition, and a liquid-to-solid transition. The high temperature transitions, i.e., the collapse transition and the disordered-to-ordered globule transition, exist for all three beta-strand proteins, although the native-state geometry of the three model proteins is different. However the low temperature transitions, i.e., the folding transition and the liquid-to-solid transition, strongly depend on the native-state geometry of the model proteins and the size of the bias gap. PMID:11806908

Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation.

PubMed

Chirayath, V A; Callewaert, V; Fairchild, A J; Chrysler, M D; Gladen, R W; Mcdonald, A D; Imam, S K; Shastry, K; Koymen, A R; Saniz, R; Barbiellini, B; Rajeshwar, K; Partoens, B; Weiss, A H

2017-07-13

Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (<1.25 eV) to create valence-band holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition.

Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation

PubMed Central

Chirayath, V. A.; Callewaert, V.; Fairchild, A. J.; Chrysler, M. D.; Gladen, R. W.; Mcdonald, A. D.; Imam, S. K.; Shastry, K.; Koymen, A. R.; Saniz, R.; Barbiellini, B.; Rajeshwar, K.; Partoens, B.; Weiss, A. H.

2017-01-01

Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (<1.25 eV) to create valence-band holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition. PMID:28703225

Turbulence and sheared flow dynamics during q95 and density scans across the L-H transition on DIII-D

NASA Astrophysics Data System (ADS)

Yan, Zheng; McKee, George; Gohil, Punit; Schmitz, Lothar; Eldon, David; Grierson, Brian; Kriete, Matt; Rhodes, Terry; Petty, Craig

2017-10-01

Measurements of long wavelength density fluctuation characteristics have been obtained in the edge of Deuterium (D) plasmas across the L-H transition on DIII-D during density and q95 scans. The relative density fluctuation amplitude measured by Beam Emission Spectroscopy (BES) increases with higher q95. The power threshold is found to increase with plasma current (i.e., lower q95) but with complex density dependence: the largest increase of PLH is seen at ne 3.2e19 m-3. Interestingly, a dual counter-propagating mode is observed for cases when PLH is low. The existence of the dual mode is correlated with increasing flow shear. Estimation of the turbulence kinetic energy transfer from turbulence to the flow increases prior to the transition. The complex behaviors of the turbulence characteristics and dual frequency modes interactions impact the flow shear generation, the transition process and the power threshold scaling. Work supported by the US Department of Energy under DE-FG02-08ER54999, DE-AC02-09CH11466, DE-FC02-04ER54698, and DE-AC52-07NA27344.

A facile approach for the fabrication of 3D flower-like Cu2S nanostructures on brass mesh with temperature-induced wetting transition for efficient oil-water separation

NASA Astrophysics Data System (ADS)

Niu, Lei; Kang, Zhixin

2017-11-01

3D flower-like Cu2S nanostructures on brass meshes have been fabricated for the first time, with a reversible wetting transition and excellent durability. In the present work, we demonstrated a simple and environmentally-benign method to fabricate the nanostructures utilizing an electrolyte containing CuSO4·5H2O, EDTA-2Na and CH3CSNH2. The superhydrophobicity was achieved by drying thoroughly at 200 °C, instead of using low surface energy materials. After annealing at 300 °C for 6 min, the superhydrophobic surface was oxidized and became superhydrophilic. However, the superhydrophobicity can be restored by heating at 200 °C for several hours. In simpler terms, the reversible wetting transition is responded to the temperature. Scanning electron microscopy, X-ray diffractometer, energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy were employed to characterize the surfaces and analyze the wetting transition mechanism. Furthermore, different kinds of oily sewages were separated by as-prepared mesh with high separation efficiency. It is believed that this method should have a promising future in expanding the applications of copper alloys.

Orbital Ordering Transition in La_4Ru_2O_10 probed by O K-edge X-ray Absorption

NASA Astrophysics Data System (ADS)

Denlinger, J. D.; Rossnagel, Kai; Allen, J. W.; Khalifah, P.; Mandrus, D.; Cava, R. J.

2004-03-01

The layered ruthenate compound La_4Ru_2O_10 undergoes a first order monoclinic-to-triclinic structural phase transition at 160 K. An accompanying loss of the Ru local moment gives evidence for a full orbital ordering transition in which the Ru d_yz orbitals become completely unoccupied in the low temperature phase.(P. Khalifah et al.), Science 297, 2237 (2002). Via hybridization of Ru t_2g and O 2p orbitals this temperature-dependent Ru orbital ordering can be indirectly probed using polarized O K-edge x-ray absorption spectroscopy (XAS). O 1s core-level energy shifts allow O site-specific separation of Ru t_2g hybridizations. Identification of O sites is accomplished using polarized XAS angular dependence as well as by O 2p valence PDOS obtained from site-selective soft x-ray emission. Distinct XAS energy and intensity changes are observed upon cooling through the phase transition and are rationalized within the framework of the complete orbital ordering scenario. Supported by the U.S. NSF at U. Mich. (DMR-03-02825) and by the DOE at the Advanced Light Source (DE-AC03-76SF00098).