Transfer of energy in Camassa-Holm and related models by use of nonunique characteristics

NASA Astrophysics Data System (ADS)

Jamróz, Grzegorz

2017-02-01

We study the propagation of energy density in finite-energy weak solutions of the Camassa-Holm and related equations. Developing the methods based on generalized nonunique characteristics, we show that the parts of energy related to positive and negative slopes are one-sided weakly continuous and of bounded variation, which allows us to define certain measures of dissipation of both parts of energy. The result is a step towards the open problem of uniqueness of dissipative solutions of the Camassa-Holm equation.

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

Shlapakovski, A. S.; Beilin, L.; Krasik, Ya. E.

Nanosecond-scale evolution of plasma and RF electromagnetic fields during the release of energy from a microwave pulse compressor with a plasma interference switch was investigated numerically using the code MAGIC. The plasma was simulated in the scope of the gas conductivity model in MAGIC. The compressor embodied an S-band cavity and H-plane waveguide tee with a shorted side arm filled with pressurized gas. In a simplified approach, the gas discharge was initiated by setting an external ionization rate in a layer crossing the side arm waveguide in the location of the electric field antinode. It was found that with increasingmore » ionization rate, the microwave energy absorbed by the plasma in the first few nanoseconds increases, but the absorption for the whole duration of energy release, on the contrary, decreases. In a hybrid approach modeling laser ignition of the discharge, seed electrons were set around the electric field antinode. In this case, the plasma extends along the field forming a filament and the plasma density increases up to the level at which the electric field within the plasma decreases due to the skin effect. Then, the avalanche rate decreases but the density still rises until the microwave energy release begins and the electric field becomes insufficient to support the avalanche process. The extraction of the microwave pulse limits its own power by terminating the rise of the plasma density and filament length. For efficient extraction, a sufficiently long filament of dense plasma must have sufficient time to be formed.« less

The dark side of cosmology: dark matter and dark energy.

PubMed

Spergel, David N

2015-03-06

A simple model with only six parameters (the age of the universe, the density of atoms, the density of matter, the amplitude of the initial fluctuations, the scale dependence of this amplitude, and the epoch of first star formation) fits all of our cosmological data . Although simple, this standard model is strange. The model implies that most of the matter in our Galaxy is in the form of "dark matter," a new type of particle not yet detected in the laboratory, and most of the energy in the universe is in the form of "dark energy," energy associated with empty space. Both dark matter and dark energy require extensions to our current understanding of particle physics or point toward a breakdown of general relativity on cosmological scales. Copyright © 2015, American Association for the Advancement of Science.

Modeling Density Variation in the Thermosphere

DTIC Science & Technology

2011-04-29

static electromagnetic fields as follows: when a volume of the ionosphere is bounded on the sides by an equipotential surface and on the bottom by the...generation of electromagnetic energy along that geomagnetic-field line. An Equipotential -Boundary Poynting-Flux (EBPF) theorem was presented for quasi

A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains.

PubMed

Liu, Yu; Zhao, Shuangliang; Wu, Jianzhong

2013-04-09

We report a site density functional theory (SDFT) based on the conventional atomistic models of water and the universality ansatz of the bridge functional. The excess Helmholtz energy functional is formulated in terms of a quadratic expansion with respect to the local density deviation from that of a uniform system and a universal functional for all higher-order terms approximated by that of a reference hard-sphere system. With the atomistic pair direct correlation functions of the uniform system calculated from MD simulation and an analytical expression for the bridge functional from the modified fundamental measure theory, the SDFT can be used to predict the structure and thermodynamic properties of water under inhomogeneous conditions with a computational cost negligible in comparison to that of brute-force simulations. The numerical performance of the SDFT has been demonstrated with the predictions of the solvation free energies of 15 molecular analogs of amino acid side chains in water represented by SPC/E, SPC, and TIP3P models. For theTIP3P model, a comparison of the theoretical predictions with MD simulation and experimental data shows agreement within 0.64 and 1.09 kcal/mol on average, respectively.

Spacecraft observations of a Maxwell Demon coating the separatrix of asymmetric magnetic reconnection with crescent-shaped electron distributions

NASA Astrophysics Data System (ADS)

Egedal, J.; Le, A.; Daughton, W.; Wetherton, B.; Cassak, Pa; Chen, Lj; Lavraud, B.; Dorell, J.; Avanov, L.; Gershman, D.

2016-10-01

During asymmetric magnetic reconnection in the dayside magnetopause in situ spacecraft mea- surements show that electrons from the high density inflow penetrate some distance into the low density inflow. Supported by a kinetic simulation, we present a general derivation of an exclusion energy parameter, which provides a lower kinetic energy bound for an electron to jump across the reconnection region from one inflow region to the other. As by a Maxwell Demon, only high energy electrons are permitted to cross the inner reconnection region, strongly impacting the form of the electron distribution function observed along the low density side separatrix. The dynamics produce two distinct flavors of crescent-shaped electron distributions in a thin boundary layer along the separatrix between the magnetospheric inflow and the reconnection exhaust. The analytical model presented relates these salient details of the distribution function to the electron dynamics in the inner reconnection region.

High-Temperature and High-Energy-Density Dipolar Glass Polymers Based on Sulfonylated Poly(2,6-dimethyl-1,4-phenylene oxide).

PubMed

Zhang, Zhongbo; Wang, David H; Litt, Morton H; Tan, Loon-Seng; Zhu, Lei

2018-02-05

A new class of high-temperature dipolar polymers based on sulfonylated poly(2,6-dimethyl-1,4-phenylene oxide) (SO 2 -PPO) was synthesized by post-polymer functionalization. Owing to the efficient rotation of highly polar methylsulfonyl side groups below the glass transition temperature (T g ≈220 °C), the dipolar polarization of these SO 2 -PPOs was enhanced, and thus the dielectric constant was high. Consequently, the discharge energy density reached up to 22 J cm -3 . Owing to its high T g  , the SO 2 -PPO 25 sample also exhibited a low dielectric loss. For example, the dissipation factor (tan δ) was 0.003, and the discharge efficiency at 800 MV m -1 was 92 %. Therefore, these dipolar glass polymers are promising for high-temperature, high-energy-density, and low-loss electrical energy storage applications. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mass and heat transfer between evaporation and condensation surfaces: Atomistic simulation and solution of Boltzmann kinetic equation.

PubMed

Zhakhovsky, Vasily V; Kryukov, Alexei P; Levashov, Vladimir Yu; Shishkova, Irina N; Anisimov, Sergey I

2018-04-16

Boundary conditions required for numerical solution of the Boltzmann kinetic equation (BKE) for mass/heat transfer between evaporation and condensation surfaces are analyzed by comparison of BKE results with molecular dynamics (MD) simulations. Lennard-Jones potential with parameters corresponding to solid argon is used to simulate evaporation from the hot side, nonequilibrium vapor flow with a Knudsen number of about 0.02, and condensation on the cold side of the condensed phase. The equilibrium density of vapor obtained in MD simulation of phase coexistence is used in BKE calculations for consistency of BKE results with MD data. The collision cross-section is also adjusted to provide a thermal flux in vapor identical to that in MD. Our MD simulations of evaporation toward a nonreflective absorbing boundary show that the velocity distribution function (VDF) of evaporated atoms has the nearly semi-Maxwellian shape because the binding energy of atoms evaporated from the interphase layer between bulk phase and vapor is much smaller than the cohesive energy in the condensed phase. Indeed, the calculated temperature and density profiles within the interphase layer indicate that the averaged kinetic energy of atoms remains near-constant with decreasing density almost until the interphase edge. Using consistent BKE and MD methods, the profiles of gas density, mass velocity, and temperatures together with VDFs in a gap of many mean free paths between the evaporation and condensation surfaces are obtained and compared. We demonstrate that the best fit of BKE results with MD simulations can be achieved with the evaporation and condensation coefficients both close to unity.

A Lithium/Polysulfide Battery with Dual-Working Mode Enabled by Liquid Fuel and Acrylate-Based Gel Polymer Electrolyte.

PubMed

Liu, Ming; Ren, Yuxun; Zhou, Dong; Jiang, Haoran; Kang, Feiyu; Zhao, Tianshou

2017-01-25

The low density associated with low sulfur areal loading in the solid-state sulfur cathode of current Li-S batteries is an issue hindering the development of this type of battery. Polysulfide catholyte as a recyclable liquid fuel was proven to enhance both the energy density and power density of the battery. However, a critical barrier with this lithium (Li)/polysulfide battery is that the shuttle effect, which is the crossover of polysulfides and side deposition on the Li anode, becomes much more severe than that in conventional Li-S batteries with a solid-state sulfur cathode. In this work, we successfully applied an acrylate-based gel polymer electrolyte (GPE) to the Li/polysulfide system. The GPE layer can effectively block the detrimental diffusion of polysulfides and protect the Li metal from the side passivation reaction. Cathode-static batteries utilizing 2 M catholyte (areal sulfur loading of 6.4 mg cm -2 ) present superior cycling stability (727.4 mAh g -1 after 500 cycles at 0.2 C) and high rate capability (814 mAh g -1 at 2 C) and power density (∼10 mW cm -2 ), which also possess replaceable and encapsulated merits for mobile devices. In the cathode-flow mode, the Li/polysulfide system with catholyte supplied from an external tank demonstrates further improved power density (∼69 mW cm -2 ) and stable cycling performance. This novel and simple Li/polysulfide system represents a significant advancement of high energy density sulfur-based batteries for future power sources.

Can Sgr A* flares reveal the molecular gas density PDF?

NASA Astrophysics Data System (ADS)

Churazov, E.; Khabibullin, I.; Sunyaev, R.; Ponti, G.

2017-11-01

Illumination of dense gas in the Central Molecular Zone by powerful X-ray flares from Sgr A* leads to prominent structures in the reflected emission that can be observed long after the end of the flare. By studying this emission, we learn about past activity of the supermassive black hole in our Galactic Center and, at the same time, we obtain unique information on the structure of molecular clouds that is essentially impossible to get by other means. Here we discuss how X-ray data can improve our knowledge of both sides of the problem. Existing data already provide (I) an estimate of the flare age, (II) a model-independent lower limit on the luminosity of Sgr A* during the flare and (III) an estimate of the total emitted energy during Sgr A* flare. On the molecular clouds side, the data clearly show a voids-and-walls structure of the clouds and can provide an almost unbiased probe of the mass/density distribution of the molecular gas with the hydrogen column densities lower than few 1023 cm-2. For instance, the probability distribution function of the gas density PDF(ρ) can be measured this way. Future high energy resolution X-ray missions will provide the information on the gas velocities, allowing, for example, a reconstruction of the velocity field structure functions and cross-matching the X-ray and molecular data based on positions and velocities.

The Influence of AN Interacting Vacuum Energy on the Gravitational Collapse of a Star Fluid

NASA Astrophysics Data System (ADS)

Campos, M.

2014-02-01

To explain the accelerated expansion of the universe, models with interacting dark components has been considered in the literature. Generally, the dark energy component is physically interpreted as the vacuum energy. However, at the other side of the same coin, the influence of the vacuum energy in the gravitational collapse is a topic of scientific interest. Based in a simple assumption on the collapsed rate of the matter fluid density that is altered by the inclusion of a vacuum energy component that interacts with the matter fluid, we study the final fate of the collapse process.

Self-consistent evolution of plasma discharge and electromagnetic fields in a microwave pulse compressor

NASA Astrophysics Data System (ADS)

Shlapakovski, A. S.; Beilin, L.; Hadas, Y.; Schamiloglu, E.; Krasik, Ya. E.

2015-07-01

Nanosecond-scale evolution of plasma and RF electromagnetic fields during the release of energy from a microwave pulse compressor with a plasma interference switch was investigated numerically using the code MAGIC. The plasma was simulated in the scope of the gas conductivity model in MAGIC. The compressor embodied an S-band cavity and H-plane waveguide tee with a shorted side arm filled with pressurized gas. In a simplified approach, the gas discharge was initiated by setting an external ionization rate in a layer crossing the side arm waveguide in the location of the electric field antinode. It was found that with increasing ionization rate, the microwave energy absorbed by the plasma in the first few nanoseconds increases, but the absorption for the whole duration of energy release, on the contrary, decreases. In a hybrid approach modeling laser ignition of the discharge, seed electrons were set around the electric field antinode. In this case, the plasma extends along the field forming a filament and the plasma density increases up to the level at which the electric field within the plasma decreases due to the skin effect. Then, the avalanche rate decreases but the density still rises until the microwave energy release begins and the electric field becomes insufficient to support the avalanche process. The extraction of the microwave pulse limits its own power by terminating the rise of the plasma density and filament length. For efficient extraction, a sufficiently long filament of dense plasma must have sufficient time to be formed.

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

NASA Astrophysics Data System (ADS)

Abe, Takumi; Moen, J. I.

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

Study of Geomagnetic Field Response to Solar Wind Forcing

NASA Astrophysics Data System (ADS)

Kim, S.; Li, X.; Damas, M. C.; Ngwira, C.

2017-12-01

The solar wind is an integral component of space weather that has a huge impact on the near-Earth space conditions, which can in turn adversely impact technological infrastructure. By analyzing solar wind data, we can investigate the response of the Earth's magnetic field to changes in solar wind conditions, such as dynamic pressure, speed, and interplanetary magnetic fields (IMF). When a coronal mass ejection (CME) hits the Earth's magnetosphere, it compresses the dayside magnetosphere, which leads to SSC (Sudden Storm Commencement) seen in Dst or SYM-H index. Dst and SYM-H index are a measure of geomagnetic storm intensity that represents the magnetic field perturbations in the equatorial region originating from ring current. In this study, we focused on SSC intervals with sudden density increase, density, greater than 10 n/cc from 2000 to 2015 using data obtained from the NASA CDAWEB service. A total of 1,049 events were picked for this project. Then using INTERMAGNET service, corresponding horizontal component of magnetic field data were collected from several stations located in equatorial region, mid-latitude region, high-latitude region on the day-side and night-side of Earth. Using MATLAB, we calculated the rate of change of magnetic fields (dB/dt) for each station and each event. We found that in most cases, the sudden increase in proton density is associated with large changes in magnetic fields, dB/dt. The largest magnetic field changes were observed on the day-side than night-side at high latitudes. Interestingly, some exceptions were found such that greater dB/dt was found on night-side than day-side during some events, particularly at high latitudes. We suspect these are driven by magnetospheric substorms, which are manifested by an explosive release of energy in the local midnight sector. The next step will be creating the statistical form to see the correlation between proton density changes and magnetic field changes.

Strain-rate/temperature behavior of high density polyethylene in compression

NASA Technical Reports Server (NTRS)

Clements, L. L.; Sherby, O. D.

1978-01-01

The compressive strain rate/temperature behavior of highly linear, high density polyethylene was analyzed in terms of the predictive relations developed for metals and other crystalline materials. For strains of 5 percent and above, the relationship between applied strain rate, dotted epsilon, and resulting flow stress, sigma, was found to be: dotted epsilon exp times (Q sub f/RT) = k'(sigma/sigma sub c) to the nth power; the left-hand side is the activation-energy-compensated strain rate, where Q sub f is activation energy for flow, R is gas constant, and T is temperature; k is a constant, n is temperature-independent stress exponent, and sigma/sigma sub c is structure-compensated stress. A master curve resulted from a logarithmic plot of activation-energy-compensated strain rate versus structure-compensated stress.

Predictions of the physicochemical properties of amino acid side chain analogs using molecular simulation.

PubMed

Ahmed, Alauddin; Sandler, Stanley I

2016-03-07

A candidate drug compound is released for clinical trails (in vivo activity) only if its physicochemical properties meet desirable bioavailability and partitioning criteria. Amino acid side chain analogs play vital role in the functionalities of protein and peptides and as such are important in drug discovery. We demonstrate here that the predictions of solvation free energies in water, in 1-octanol, and self-solvation free energies computed using force field-based expanded ensemble molecular dynamics simulation provide good accuracy compared to existing empirical and semi-empirical methods. These solvation free energies are then, as shown here, used for the prediction of a wide range of physicochemical properties important in the assessment of bioavailability and partitioning of compounds. In particular, we consider here the vapor pressure, the solubility in both water and 1-octanol, and the air-water, air-octanol, and octanol-water partition coefficients of amino acid side chain analogs computed from the solvation free energies. The calculated solvation free energies using different force fields are compared against each other and with available experimental data. The protocol here can also be used for a newly designed drug and other molecules where force field parameters and charges are obtained from density functional theory.

Wearable energy-smart ribbons for synchronous energy harvest and storage

PubMed Central

Li, Chao; Islam, Md. Monirul; Moore, Julian; Sleppy, Joseph; Morrison, Caleb; Konstantinov, Konstantin; Dou, Shi Xue; Renduchintala, Chait; Thomas, Jayan

2016-01-01

A promising energy source for many current and future applications is a ribbon-like device that could simultaneously harvest and store energy. Due to the high flexibility and weavable property, a fabric/matrix made using these ribbons could be highly beneficial for powering wearable electronics. Unlike the approach of using two separate devices, here we report a ribbon that integrates a solar cell and a supercapacitor. The electrons generated by the solar cell are directly transferred and stored on the reverse side of its electrode which in turn also functions as an electrode for the supercapacitor. When the flexible solar ribbon is illuminated with simulated solar light, the supercapacitor holds an energy density of 1.15 mWh cm−3 and a power density of 243 mW cm−3. Moreover, these ribbons are successfully woven into a fabric form. Our all-solid-state ribbon unveils a highly flexible and portable self-sufficient energy system with potential applications in wearables, drones and electric vehicles. PMID:27834367

Wearable energy-smart ribbons for synchronous energy harvest and storage

NASA Astrophysics Data System (ADS)

Li, Chao; Islam, Md. Monirul; Moore, Julian; Sleppy, Joseph; Morrison, Caleb; Konstantinov, Konstantin; Dou, Shi Xue; Renduchintala, Chait; Thomas, Jayan

2016-11-01

A promising energy source for many current and future applications is a ribbon-like device that could simultaneously harvest and store energy. Due to the high flexibility and weavable property, a fabric/matrix made using these ribbons could be highly beneficial for powering wearable electronics. Unlike the approach of using two separate devices, here we report a ribbon that integrates a solar cell and a supercapacitor. The electrons generated by the solar cell are directly transferred and stored on the reverse side of its electrode which in turn also functions as an electrode for the supercapacitor. When the flexible solar ribbon is illuminated with simulated solar light, the supercapacitor holds an energy density of 1.15 mWh cm-3 and a power density of 243 mW cm-3. Moreover, these ribbons are successfully woven into a fabric form. Our all-solid-state ribbon unveils a highly flexible and portable self-sufficient energy system with potential applications in wearables, drones and electric vehicles.

Wearable energy-smart ribbons for synchronous energy harvest and storage.

PubMed

Li, Chao; Islam, Md Monirul; Moore, Julian; Sleppy, Joseph; Morrison, Caleb; Konstantinov, Konstantin; Dou, Shi Xue; Renduchintala, Chait; Thomas, Jayan

2016-11-11

A promising energy source for many current and future applications is a ribbon-like device that could simultaneously harvest and store energy. Due to the high flexibility and weavable property, a fabric/matrix made using these ribbons could be highly beneficial for powering wearable electronics. Unlike the approach of using two separate devices, here we report a ribbon that integrates a solar cell and a supercapacitor. The electrons generated by the solar cell are directly transferred and stored on the reverse side of its electrode which in turn also functions as an electrode for the supercapacitor. When the flexible solar ribbon is illuminated with simulated solar light, the supercapacitor holds an energy density of 1.15 mWh cm -3 and a power density of 243 mW cm -3 . Moreover, these ribbons are successfully woven into a fabric form. Our all-solid-state ribbon unveils a highly flexible and portable self-sufficient energy system with potential applications in wearables, drones and electric vehicles.

Hot-electron transfer in quantum-dot heterojunction films.

PubMed

Grimaldi, Gianluca; Crisp, Ryan W; Ten Brinck, Stephanie; Zapata, Felipe; van Ouwendorp, Michiko; Renaud, Nicolas; Kirkwood, Nicholas; Evers, Wiel H; Kinge, Sachin; Infante, Ivan; Siebbeles, Laurens D A; Houtepen, Arjan J

2018-06-13

Thermalization losses limit the photon-to-power conversion of solar cells at the high-energy side of the solar spectrum, as electrons quickly lose their energy relaxing to the band edge. Hot-electron transfer could reduce these losses. Here, we demonstrate fast and efficient hot-electron transfer between lead selenide and cadmium selenide quantum dots assembled in a quantum-dot heterojunction solid. In this system, the energy structure of the absorber material and of the electron extracting material can be easily tuned via a variation of quantum-dot size, allowing us to tailor the energetics of the transfer process for device applications. The efficiency of the transfer process increases with excitation energy as a result of the more favorable competition between hot-electron transfer and electron cooling. The experimental picture is supported by time-domain density functional theory calculations, showing that electron density is transferred from lead selenide to cadmium selenide quantum dots on the sub-picosecond timescale.

A platform for studying the Rayleigh-Taylor and Richtmyer-Meshkov instabilities in a planar geometry at high energy density at the National Ignition Facility

NASA Astrophysics Data System (ADS)

Nagel, S. R.; Raman, K. S.; Huntington, C. M.; MacLaren, S. A.; Wang, P.; Barrios, M. A.; Baumann, T.; Bender, J. D.; Benedetti, L. R.; Doane, D. M.; Felker, S.; Fitzsimmons, P.; Flippo, K. A.; Holder, J. P.; Kaczala, D. N.; Perry, T. S.; Seugling, R. M.; Savage, L.; Zhou, Y.

2017-07-01

A new experimental platform has been developed at the National Ignition Facility (NIF) for studying the Rayleigh-Taylor (RT) and Richtmyer-Meshkov (RM) instabilities in a planar geometry at high-energy-densities. The platform uses 60 beams of the NIF laser to drive an initially solid shock tube containing a pre-machined interface between dense and light materials. The strong shock turns the initially solid target into a plasma and the material boundary into a fluid interface with the imprinted initial condition. The interface evolves by action of the RT and RM instabilities, and the growth is imaged with backlit x-ray radiography. We present our first data involving sinusoidal interface perturbations driven from the heavy side to the light side. Late-time radiographic images show the initial conditions reaching the deeply nonlinear regime, and an evolution of fine structure consistent with a transition to turbulence. We show preliminary comparisons with post-shot numerical simulations and discuss the implications for future campaigns.

High-energy side-peak emission of exciton-polariton condensates in high density regime

PubMed Central

Horikiri, Tomoyuki; Yamaguchi, Makoto; Kamide, Kenji; Matsuo, Yasuhiro; Byrnes, Tim; Ishida, Natsuko; Löffler, Andreas; Höfling, Sven; Shikano, Yutaka; Ogawa, Tetsuo; Forchel, Alfred; Yamamoto, Yoshihisa

2016-01-01

In a standard semiconductor laser, electrons and holes recombine via stimulated emission to emit coherent light, in a process that is far from thermal equilibrium. Exciton-polariton condensates–sharing the same basic device structure as a semiconductor laser, consisting of quantum wells coupled to a microcavity–have been investigated primarily at densities far below the Mott density for signatures of Bose-Einstein condensation. At high densities approaching the Mott density, exciton-polariton condensates are generally thought to revert to a standard semiconductor laser, with the loss of strong coupling. Here, we report the observation of a photoluminescence sideband at high densities that cannot be accounted for by conventional semiconductor lasing. This also differs from an upper-polariton peak by the observation of the excitation power dependence in the peak-energy separation. Our interpretation as a persistent coherent electron-hole-photon coupling captures several features of this sideband, although a complete understanding of the experimental data is lacking. A full understanding of the observations should lead to a development in non-equilibrium many-body physics. PMID:27193700

Proton acceleration by multi-terawatt interaction with a near-critical density hydrogen jet

NASA Astrophysics Data System (ADS)

Goers, Andy; Feder, Linus; Hine, George; Salehi, Fatholah; Woodbury, Daniel; Su, J. J.; Papadopoulos, Dennis; Zigler, Arie; Milchberg, Howard

2016-10-01

We investigate the high intensity laser interaction with thin, near critical density plasmas as a means of efficient acceleration of MeV protons. A promising mechanism is magnetic vortex acceleration, where the ponderomotive force of a tightly focused laser pulse drives a relativistic electron current which generates a strong azimuthal magnetic field. The rapid expansion of this azimuthal magnetic field at the back side of the target can accelerate plasma ions to MeV scale energies. Compared to typical ion acceleration experiments utilizing a laser- thin solid foil interaction, magnetic vortex acceleration in near critical density plasma may be realized in a high density gas jet, making it attractive for applications requiring high repetition rates. We present preliminary experiments studying laser-plasma interaction and proton acceleration in a thin (< 200 μm) near-critical density hydrogen gas jet delivering electron densities 1020 -1021 cm-3 . This research was funded by the United States Department of Energy and the Defense Advanced Research Projects Agency (DARPA) under Contract Number W911-NF-15-C-0217, issued by the Army Research Office.

Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: a comparison between density functional theory and density functional tight binding results.

PubMed

grosse Holthaus, Svea; Köppen, Susan; Frauenheim, Thomas; Ciacchi, Lucio Colombi

2014-06-21

We investigate the adsorption behavior of four different amino acids (glutamine, glutamate, serine, cysteine) on the zinc oxide (101̄0) surface, comparing the geometry and energy associated with a number of different adsorption configurations. In doing this, we highlight the benefits and limits of using density-functional tight-binding (DFTB) with respect to standard density functional theory (DFT). The DFTB method is found to reliably reproduce the DFT adsorption geometries. Analysis of the adsorption configurations emphasizes the fundamental role of the first hydration layer in mediating the interactions between the amino acids and the surface. Direct surface-molecule bonds are found to form predominantly via the carboxylate groups of the studied amino acids. No surface-mediated chemical reactions are observed, with the notable exception of a proton transfer from the thiol group of cysteine to a hydroxyl group of the surface hydration layer. The adsorption energies are found to be dominated both by the formation of direct or indirect surface-molecule hydrogen bonds, but also by the rearrangement of the hydrogen-bond network in surface proximity in a non-intuitive way. Energetic comparisons between DFTB and DFT are made difficult on one side by the long time necessary to achieve convergence of potential energy values in MD simulations and on the other side by the necessity of including higher-order corrections to DFTB to obtain a good description of the hydrogen bond energetics. Overall, our results suggest that DFTB is a good reference method to set the correct chemical states and the initial geometries of hybrid biomolecule/ZnO systems to be simulated with non-reactive force fields.

Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: A comparison between density functional theory and density functional tight binding results

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

Holthaus, Svea große; Köppen, Susan, E-mail: koeppen@hmi.uni-bremen.de; Frauenheim, Thomas

2014-06-21

We investigate the adsorption behavior of four different amino acids (glutamine, glutamate, serine, cysteine) on the zinc oxide (101{sup ¯}0) surface, comparing the geometry and energy associated with a number of different adsorption configurations. In doing this, we highlight the benefits and limits of using density-functional tight-binding (DFTB) with respect to standard density functional theory (DFT). The DFTB method is found to reliably reproduce the DFT adsorption geometries. Analysis of the adsorption configurations emphasizes the fundamental role of the first hydration layer in mediating the interactions between the amino acids and the surface. Direct surface-molecule bonds are found to formmore » predominantly via the carboxylate groups of the studied amino acids. No surface-mediated chemical reactions are observed, with the notable exception of a proton transfer from the thiol group of cysteine to a hydroxyl group of the surface hydration layer. The adsorption energies are found to be dominated both by the formation of direct or indirect surface-molecule hydrogen bonds, but also by the rearrangement of the hydrogen-bond network in surface proximity in a non-intuitive way. Energetic comparisons between DFTB and DFT are made difficult on one side by the long time necessary to achieve convergence of potential energy values in MD simulations and on the other side by the necessity of including higher-order corrections to DFTB to obtain a good description of the hydrogen bond energetics. Overall, our results suggest that DFTB is a good reference method to set the correct chemical states and the initial geometries of hybrid biomolecule/ZnO systems to be simulated with non-reactive force fields.« less

Generation of Superponderomotive Electrons in Multipicosecond Interactions of Kilojoule Laser Beams with Solid-Density Plasmas.

PubMed

Sorokovikova, A; Arefiev, A V; McGuffey, C; Qiao, B; Robinson, A P L; Wei, M S; McLean, H S; Beg, F N

2016-04-15

The interaction of a multipicosecond, kilojoule laser pulse with a surface of a solid target has been shown to produce electrons with energies far beyond the free-electron ponderomotive limit m_{e}c^{2}a_{0}^{2}/2. Particle-in-cell simulations indicate that an increase in the pulse duration from 1 to 10 ps leads to the formation of a low-density shelf (about 10% of the critical density). The shelf extends over 100  μm toward the vacuum side, with a nonstationary potential barrier forming in that area. Electrons reflected from the barrier gain superponderomotive energy from the potential. Some electrons experience an even greater energy gain due to ponderomotive acceleration when their "dephasing rate" R=γ-p_{x}/m_{e}c drops well below unity, thus increasing acceleration by a factor of 1/R. Both 1D and 2D simulations indicate that these mechanisms are responsible for the generation of extensive thermal distributions with T_{e}>10  MeV and a high-energy cutoff of hundreds of MeV.

Precise structural analysis of α-helical polypeptide by quantum-chemical calculation related to reciprocal side-chain combination of two L-phenylalanine residues

NASA Astrophysics Data System (ADS)

Niimura, Subaru; Kurosu, Hiromichi; Shoji, Akira

2010-04-01

To clarify the positive role of side-chain conformation in the stability of protein secondary structure (main-chain conformation), we successfully calculated the optimization structure of a series of well-defined α-helical octadecapeptides composed of two L-phenylalanine (Phe) and 16 L-alanine (Ala) residues, based on the molecular orbital calculation with density functional theory (DFT/B3LYP/6-31G(d)). From the total energy calculation and the precise secondary structural analysis, we found that the conformational stability of the α-helix is closely related to the reciprocal side-chain combinations (such as positional relation and side-chain conformation) of two Phe residues in this system. Furthermore, we demonstrated that the 1H, 13C, 15N and 17O isotropic chemical shifts of each Phe residue depend on the respective side-chain conformations of the Phe residue.

A lithium–oxygen battery with a long cycle life in an air-like atmosphere

NASA Astrophysics Data System (ADS)

Asadi, Mohammad; Sayahpour, Baharak; Abbasi, Pedram; Ngo, Anh T.; Karis, Klas; Jokisaari, Jacob R.; Liu, Cong; Narayanan, Badri; Gerard, Marc; Yasaei, Poya; Hu, Xuan; Mukherjee, Arijita; Lau, Kah Chun; Assary, Rajeev S.; Khalili-Araghi, Fatemeh; Klie, Robert F.; Curtiss, Larry A.; Salehi-Khojin, Amin

2018-03-01

Lithium–air batteries are considered to be a potential alternative to lithium-ion batteries for transportation applications, owing to their high theoretical specific energy. So far, however, such systems have been largely restricted to pure oxygen environments (lithium–oxygen batteries) and have a limited cycle life owing to side reactions involving the cathode, anode and electrolyte. In the presence of nitrogen, carbon dioxide and water vapour, these side reactions can become even more complex. Moreover, because of the need to store oxygen, the volumetric energy densities of lithium–oxygen systems may be too small for practical applications. Here we report a system comprising a lithium carbonate-based protected anode, a molybdenum disulfide cathode and an ionic liquid/dimethyl sulfoxide electrolyte that operates as a lithium–air battery in a simulated air atmosphere with a long cycle life of up to 700 cycles. We perform computational studies to provide insight into the operation of the system in this environment. This demonstration of a lithium–oxygen battery with a long cycle life in an air-like atmosphere is an important step towards the development of this field beyond lithium-ion technology, with a possibility to obtain much higher specific energy densities than for conventional lithium-ion batteries.

A lithium-oxygen battery with a long cycle life in an air-like atmosphere.

PubMed

Asadi, Mohammad; Sayahpour, Baharak; Abbasi, Pedram; Ngo, Anh T; Karis, Klas; Jokisaari, Jacob R; Liu, Cong; Narayanan, Badri; Gerard, Marc; Yasaei, Poya; Hu, Xuan; Mukherjee, Arijita; Lau, Kah Chun; Assary, Rajeev S; Khalili-Araghi, Fatemeh; Klie, Robert F; Curtiss, Larry A; Salehi-Khojin, Amin

2018-03-21

Lithium-air batteries are considered to be a potential alternative to lithium-ion batteries for transportation applications, owing to their high theoretical specific energy. So far, however, such systems have been largely restricted to pure oxygen environments (lithium-oxygen batteries) and have a limited cycle life owing to side reactions involving the cathode, anode and electrolyte. In the presence of nitrogen, carbon dioxide and water vapour, these side reactions can become even more complex. Moreover, because of the need to store oxygen, the volumetric energy densities of lithium-oxygen systems may be too small for practical applications. Here we report a system comprising a lithium carbonate-based protected anode, a molybdenum disulfide cathode and an ionic liquid/dimethyl sulfoxide electrolyte that operates as a lithium-air battery in a simulated air atmosphere with a long cycle life of up to 700 cycles. We perform computational studies to provide insight into the operation of the system in this environment. This demonstration of a lithium-oxygen battery with a long cycle life in an air-like atmosphere is an important step towards the development of this field beyond lithium-ion technology, with a possibility to obtain much higher specific energy densities than for conventional lithium-ion batteries.

A density functional theory model of mechanically activated silyl ester hydrolysis

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

Pill, Michael F.; Schmidt, Sebastian W.; Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel, Olshausenstraße 40, 24098 Kiel

2014-01-28

To elucidate the mechanism of the mechanically activated dissociation of chemical bonds between carboxymethylated amylose (CMA) and silane functionalized silicon dioxide, we have investigated the dissociation kinetics of the bonds connecting CMA to silicon oxide surfaces with density functional calculations including the effects of force, solvent polarizability, and pH. We have determined the activation energies, the pre-exponential factors, and the reaction rate constants of candidate reactions. The weakest bond was found to be the silyl ester bond between the silicon and the alkoxy oxygen atom. Under acidic conditions, spontaneous proton addition occurs close to the silyl ester such that neutralmore » reactions become insignificant. Upon proton addition at the most favored position, the activation energy for bond hydrolysis becomes 31 kJ mol{sup −1}, which agrees very well with experimental observation. Heterolytic bond scission in the protonated molecule has a much higher activation energy. The experimentally observed bi-exponential rupture kinetics can be explained by different side groups attached to the silicon atom of the silyl ester. The fact that different side groups lead to different dissociation kinetics provides an opportunity to deliberately modify and tune the kinetic parameters of mechanically activated bond dissociation of silyl esters.« less

Hidden vegetables: an effective strategy to reduce energy intake and increase vegetable intake in adults123

PubMed Central

Blatt, Alexandria D; Roe, Liane S

2011-01-01

Background: The overconsumption of energy-dense foods leads to excessive energy intakes. The substitution of low-energy-dense vegetables for foods higher in energy density can help decrease energy intakes but may be difficult to implement if individuals dislike the taste of vegetables. Objective: We investigated whether incorporating puréed vegetables to decrease the energy density of entrées at multiple meals reduced daily energy intakes and increased daily vegetable intakes. Design: In this crossover study, 20 men and 21 women ate ad libitum breakfast, lunch, and dinner in the laboratory once a week for 3 wk. Across conditions, entrées at meals varied in energy density from standard versions (100% condition) to reduced versions (85% and 75% conditions) by the covert incorporation of 3 or 4.5 times the amount of puréed vegetables. Entrées were accompanied by unmanipulated side dishes. Participants rated their hunger and fullness before and after meals. Results: Subjects consumed a consistent weight of foods across conditions of energy density; thus, the daily energy intake significantly decreased by 202 ± 60 kcal in the 85% condition (P < 0.001) and by 357 ± 47 kcal in the 75% condition (P < 0.0001). Daily vegetable consumption significantly increased from 270 ± 17 g of vegetables in the 100% condition to 487 ± 25 g of vegetables in the 75% condition (P < 0.0001). Despite the decreased energy intake, ratings of hunger and fullness did not significantly differ across conditions. Entrées were rated as similar in palatability across conditions. Conclusions: Large amounts of puréed vegetables can be incorporated into various foods to decrease the energy density. This strategy can lead to substantial reductions in energy intakes and increases in vegetable intakes. This trial was registered at clinicaltrials.gov as NCT01165086. PMID:21289225

Hidden vegetables: an effective strategy to reduce energy intake and increase vegetable intake in adults.

PubMed

Blatt, Alexandria D; Roe, Liane S; Rolls, Barbara J

2011-04-01

The overconsumption of energy-dense foods leads to excessive energy intakes. The substitution of low-energy-dense vegetables for foods higher in energy density can help decrease energy intakes but may be difficult to implement if individuals dislike the taste of vegetables. We investigated whether incorporating puréed vegetables to decrease the energy density of entrées at multiple meals reduced daily energy intakes and increased daily vegetable intakes. In this crossover study, 20 men and 21 women ate ad libitum breakfast, lunch, and dinner in the laboratory once a week for 3 wk. Across conditions, entrées at meals varied in energy density from standard versions (100% condition) to reduced versions (85% and 75% conditions) by the covert incorporation of 3 or 4.5 times the amount of puréed vegetables. Entrées were accompanied by unmanipulated side dishes. Participants rated their hunger and fullness before and after meals. Subjects consumed a consistent weight of foods across conditions of energy density; thus, the daily energy intake significantly decreased by 202 ± 60 kcal in the 85% condition (P < 0.001) and by 357 ± 47 kcal in the 75% condition (P < 0.0001). Daily vegetable consumption significantly increased from 270 ± 17 g of vegetables in the 100% condition to 487 ± 25 g of vegetables in the 75% condition (P < 0.0001). Despite the decreased energy intake, ratings of hunger and fullness did not significantly differ across conditions. Entrées were rated as similar in palatability across conditions. Large amounts of puréed vegetables can be incorporated into various foods to decrease the energy density. This strategy can lead to substantial reductions in energy intakes and increases in vegetable intakes. This trial was registered at clinicaltrials.gov as NCT01165086.

Cellulose Triacetate Dielectric Films For Capacitors

NASA Technical Reports Server (NTRS)

Yen, Shiao-Ping S.; Jow, T. Richard

1994-01-01

Cellulose triacetate investigated for use as dielectric material in high-energy-density capacitors for pulsed-electrical-power systems. Films of cellulose triacetate metalized on one or both sides for use as substrates for electrodes and/or as dielectrics between electrodes in capacitors. Used without metalization as simple dielectric films. Advantages include high breakdown strength and self-healing capability.

Efficacy of Laser Photobiomodulation on Morphological and Functional Repair of the Facial Nerve.

PubMed

Buchaim, Daniela Vieira; Andreo, Jesus Carlos; Ferreira Junior, Rui Seabra; Barraviera, Benedito; Rodrigues, Antonio de Castro; Macedo, Mariana de Cássia; Rosa Junior, Geraldo Marco; Shinohara, Andre Luis; Santos German, Iris Jasmin; Pomini, Karina Torres; Buchaim, Rogerio Leone

2017-08-01

Evaluate the efficacy of low-level laser therapy (LLLT) on qualitative, quantitative, and functional aspects in the facial nerve regeneration process. Forty-two male Wistar rats were used, randomly divided into a control group (CG; n = 10), in which the facial nerve without lesion was collected, and four experimental groups: (1) suture experimental group (SEG) and (2) fibrin experimental group (FEG), consisting of 16 animals in which the buccal branch of the facial nerve was sectioned on both sides of the face; an end-to-end epineural suture was performed on the right side, and a fibrin sealant was used on the left side for coaptation of the stumps; and (3) laser suture experimental group (LSEG) and (4) laser fibrin experimental group (LFEG), consisting of 16 animals that underwent the same surgical procedures as SEG and FEG with the addition of laser application at three different points along the surgical site (pulsed laser of 830 nm wavelength, optical output power of 30 mW, power density of 0.2586 W/cm 2 , energy density of 6.2 J/cm 2 , beam area of 0.116 cm 2 , exposure time of 24 sec per point, total energy per session of 2.16 J, and cumulative dose of 34.56 J). The animals were submitted to functional analysis (subjective observation of whisker movement) and the data obtained were compared using Fisher's exact test. Euthanasia was performed at 5 and 10 weeks postoperative. The total number and density of regenerated axons were analyzed using the unpaired t-test (p < 0.05). Laser therapy resulted in a significant increase in the number and density of regenerated axons. The LSEG and LFEG presented better scores in functional analysis in comparison with the SEG and FEG. LLLT enhanced axonal regeneration and accelerated functional recovery of the whiskers, and both repair techniques allowed the growth of axons.

Theory and High-Energy-Density Laser Experiments Relevant to Accretion Processes in Cataclysmic Variables

NASA Astrophysics Data System (ADS)

Krauland, Christine; Drake, R.; Loupias, B.; Falize, E.; Busschaert, C.; Ravasio, A.; Yurchak, R.; Pelka, A.; Koenig, M.; Kuranz, C. C.; Plewa, T.; Huntington, C. M.; Kaczala, D. N.; Klein, S.; Sweeney, R.; Villete, B.; Young, R.; Keiter, P. A.

2012-05-01

We present results from high-energy-density (HED) laboratory experiments that explore the contribution of radiative shock waves to the evolving dynamics of the cataclysmic variable (CV) systems in which they reside. CVs can be classified under two main categories, non-magnetic and magnetic. In the process of accretion, both types involve strongly radiating shocks that provide the main source of radiation in the binary systems. This radiation can cause varying structure to develop depending on the optical properties of the material on either side of the shock. The ability of high-intensity lasers to create large energy densities in targets of millimeter-scale volume makes it feasible to create similar radiative shocks in the laboratory. We provide an overview of both CV systems and their connection to the designed and executed laboratory experiments preformed on two laser facilities. Available data and accompanying simulations will likewise be shown. Funded by the NNSA-DS and SC-OFES Joint Prog. in High-Energy-Density Lab. Plasmas, by the Nat. Laser User Facility Prog. in NNSA-DS and by the Predictive Sci. Acad. Alliances Prog. in NNSA-ASC, under grant numbers are DE-FG52-09NA29548, DE-FG52-09NA29034, and DE-FC52-08NA28616.

Casimir Effect in Hemisphere Capped Tubes

NASA Astrophysics Data System (ADS)

Bezerra de Mello, E. R.; Saharian, A. A.

2016-02-01

In this paper we investigate the vacuum densities for a massive scalar field with general curvature coupling in background of a (2 + 1)-dimensional spacetime corresponding to a cylindrical tube with a hemispherical cap. A complete set of mode functions is constructed and the positive-frequency Wightman function is evaluated for both the cylindrical and hemispherical subspaces. On the base of this, the vacuum expectation values of the field squared and energy-momentum tensor are investigated. The mean field squared and the normal stress are finite on the boundary separating two subspaces, whereas the energy density and the parallel stress diverge as the inverse power of the distance from the boundary. For a conformally coupled field, the vacuum energy density is negative on the cylindrical part of the space. On the hemisphere, it is negative near the top and positive close to the boundary. In the case of minimal coupling the energy density on the cup is negative. On the tube it is positive near the boundary and negative at large distances. Though the geometries of the subspaces are different, the Casimir pressures on the separate sides of the boundary are equal and the net Casimir force vanishes. The results obtained may be applied to capped carbon nanotubes described by an effective field theory in the long-wavelength approximation.

Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations.

PubMed

Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek

2016-02-01

Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-`one-click' experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/.

Physical evaluations of Co-Cr-Mo parts processed using different additive manufacturing techniques

NASA Astrophysics Data System (ADS)

Ghani, Saiful Anwar Che; Mohamed, Siti Rohaida; Harun, Wan Sharuzi Wan; Noar, Nor Aida Zuraimi Md

2017-12-01

In recent years, additive manufacturing with highly design customization has gained an important technique for fabrication in aerospace and medical fields. Despite the ability of the process to produce complex components with highly controlled architecture geometrical features, maintaining the part's accuracy, ability to fabricate fully functional high density components and inferior surfaces quality are the major obstacles in producing final parts using additive manufacturing for any selected application. This study aims to evaluate the physical properties of cobalt chrome molybdenum (Co-Cr-Mo) alloys parts fabricated by different additive manufacturing techniques. The full dense Co-Cr-Mo parts were produced by Selective Laser Melting (SLM) and Direct Metal Laser Sintering (DMLS) with default process parameters. The density and relative density of samples were calculated using Archimedes' principle while the surface roughness on the top and side surface was measured using surface profiler. The roughness average (Ra) for top surface for SLM produced parts is 3.4 µm while 2.83 µm for DMLS produced parts. The Ra for side surfaces for SLM produced parts is 4.57 µm while 9.0 µm for DMLS produced parts. The higher Ra values on side surfaces compared to the top faces for both manufacturing techniques was due to the balling effect phenomenon. The yield relative density for both Co-Cr-Mo parts produced by SLM and DMLS are 99.3%. Higher energy density has influence the higher density of produced samples by SLM and DMLS processes. The findings of this work demonstrated that SLM and DMLS process with default process parameters have effectively produced full dense parts of Co-Cr-Mo with high density, good agreement of geometrical accuracy and better surface finish. Despite of both manufacturing process yield that produced components with higher density, the current finding shows that SLM technique could produce components with smoother surface quality compared to DMLS process with default parameters.

A High-Performance Lithium-Ion Capacitor Based on 2D Nanosheet Materials.

PubMed

Li, Shaohui; Chen, Jingwei; Cui, Mengqi; Cai, Guofa; Wang, Jiangxin; Cui, Peng; Gong, Xuefei; Lee, Pooi See

2017-02-01

Lithium-ion capacitors (LICs) are promising electrical energy storage systems for mid-to-large-scale applications due to the high energy and large power output without sacrificing long cycle stability. However, due to the different energy storage mechanisms between anode and cathode, the energy densities of LICs often degrade noticeably at high power density, because of the sluggish kinetics limitation at the battery-type anode side. Herein, a high-performance LIC by well-defined ZnMn 2 O 4 -graphene hybrid nanosheets anode and N-doped carbon nanosheets cathode is presented. The 2D nanomaterials offer high specific surface areas in favor of a fast ion transport and storage with shortened ion diffusion length, enabling fast charge and discharge. The fabricated LIC delivers a high specific energy of 202.8 Wh kg -1 at specific power of 180 W kg -1 , and the specific energy remains 98 Wh kg -1 even when the specific power achieves as high as 21 kW kg -1 . © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Effects of Self-Discharge on the Performance of Symmetric Electric Double-Layer Capacitors and Active Electrolyte-Enhanced Supercapacitors: Insights from Modeling and Simulation

NASA Astrophysics Data System (ADS)

Ike, Innocent S.; Sigalas, Iakovos; Iyuke, Sunny E.

2017-02-01

The effects of self-discharge on the performance of symmetric electric double-layer capacitors (EDLCs) and active electrolyte-enhanced supercapacitors were examined by incorporating self-discharge into electrochemical capacitor models during charging and discharging. The sources of self-discharge in capacitors were side reactions or redox reactions and several impurities and electric double-layer (EDL) instability. The effects of self-discharge during capacitor storage was negligible since it took a fully charged capacitor a minimum of 14.0 days to be entirely discharged by self-discharge in all conditions studied, hence self-discharge in storage condition can be ignored. The first and second charge-discharge cycle energy efficiencies η_{{{{E}}1}} and η_{{{{E}}2}} of a capacitor of electrode effective conductivity α1 = 0.05 S/cm with only EDL instability self-discharge with current density J_{{VR}} = 1.25 × 10-3 A/cm2 were 72.33% and 72.34%, respectively. Also, energy efficiencies η_{{{{E}}1}} and η_{{{{E}}2}} of a similar capacitor with both side reactions and redox reactions and EDL instability self-discharges with current densities J_{{VR}} = 0.00125 A/cm2 and J_{{{{VR}}1}} = 0.0032 A/cm2 were 38.13% and 38.14% respectively, compared with 84.24% and 84.25% in a similar capacitor without self-discharge. A capacitor with only EDL instability self-discharge and that with both side reactions and redox reactions and EDL instability self-discharge lost 9.73 Wh and 28.38 Wh of energy, respectively, through self-discharge during charging and discharging. Hence, EDLCs charging and discharging time is significantly dependent on the self-discharge rate which are too large to be ignored.

High-performance and flexible thermoelectric films by screen printing solution-processed nanoplate crystals.

PubMed

Varghese, Tony; Hollar, Courtney; Richardson, Joseph; Kempf, Nicholas; Han, Chao; Gamarachchi, Pasindu; Estrada, David; Mehta, Rutvik J; Zhang, Yanliang

2016-09-12

Screen printing allows for direct conversion of thermoelectric nanocrystals into flexible energy harvesters and coolers. However, obtaining flexible thermoelectric materials with high figure of merit ZT through printing is an exacting challenge due to the difficulties to synthesize high-performance thermoelectric inks and the poor density and electrical conductivity of the printed films. Here, we demonstrate high-performance flexible films and devices by screen printing bismuth telluride based nanocrystal inks synthesized using a microwave-stimulated wet-chemical method. Thermoelectric films of several tens of microns thickness were screen printed onto a flexible polyimide substrate followed by cold compaction and sintering. The n-type films demonstrate a peak ZT of 0.43 along with superior flexibility, which is among the highest reported ZT values in flexible thermoelectric materials. A flexible thermoelectric device fabricated using the printed films produces a high power density of 4.1 mW/cm(2) with 60 °C temperature difference between the hot side and cold side. The highly scalable and low cost process to fabricate flexible thermoelectric materials and devices demonstrated here opens up many opportunities to transform thermoelectric energy harvesting and cooling applications.

High-performance and flexible thermoelectric films by screen printing solution-processed nanoplate crystals

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

Varghese, Tony; Hollar, Courtney; Richardson, Joseph

Screen printing allows for direct conversion of thermoelectric nanocrystals into flexible energy harvesters and coolers. However, obtaining flexible thermoelectric materials with high figure of merit ZT through printing is an exacting challenge due to the difficulties to synthesize high-performance thermoelectric inks and the poor density and electrical conductivity of the printed films. Here, we demonstrate high-performance flexible films and devices by screen printing bismuth telluride based nanocrystal inks synthesized using a microwave-stimulated wet-chemical method. Thermoelectric films of several tens of microns thickness were screen printed onto a flexible polyimide substrate followed by cold compaction and sintering. The n-type films demonstratemore » a peak ZT of 0.43 along with superior flexibility, which is among the highest reported ZT values in flexible thermoelectric materials. A flexible thermoelectric device fabricated using the printed films produces a high power density of 4.1 mW/cm 2 with 60°C temperature difference between the hot side and cold side. In conclusion, the highly scalable and low cost process to fabricate flexible thermoelectric materials and devices demonstrated here opens up many opportunities to transform thermoelectric energy harvesting and cooling applications.« less

High-performance and flexible thermoelectric films by screen printing solution-processed nanoplate crystals

DOE PAGES

Varghese, Tony; Hollar, Courtney; Richardson, Joseph; ...

2016-09-12

Screen printing allows for direct conversion of thermoelectric nanocrystals into flexible energy harvesters and coolers. However, obtaining flexible thermoelectric materials with high figure of merit ZT through printing is an exacting challenge due to the difficulties to synthesize high-performance thermoelectric inks and the poor density and electrical conductivity of the printed films. Here, we demonstrate high-performance flexible films and devices by screen printing bismuth telluride based nanocrystal inks synthesized using a microwave-stimulated wet-chemical method. Thermoelectric films of several tens of microns thickness were screen printed onto a flexible polyimide substrate followed by cold compaction and sintering. The n-type films demonstratemore » a peak ZT of 0.43 along with superior flexibility, which is among the highest reported ZT values in flexible thermoelectric materials. A flexible thermoelectric device fabricated using the printed films produces a high power density of 4.1 mW/cm 2 with 60°C temperature difference between the hot side and cold side. In conclusion, the highly scalable and low cost process to fabricate flexible thermoelectric materials and devices demonstrated here opens up many opportunities to transform thermoelectric energy harvesting and cooling applications.« less

High-performance and flexible thermoelectric films by screen printing solution-processed nanoplate crystals

PubMed Central

Varghese, Tony; Hollar, Courtney; Richardson, Joseph; Kempf, Nicholas; Han, Chao; Gamarachchi, Pasindu; Estrada, David; Mehta, Rutvik J.; Zhang, Yanliang

2016-01-01

Screen printing allows for direct conversion of thermoelectric nanocrystals into flexible energy harvesters and coolers. However, obtaining flexible thermoelectric materials with high figure of merit ZT through printing is an exacting challenge due to the difficulties to synthesize high-performance thermoelectric inks and the poor density and electrical conductivity of the printed films. Here, we demonstrate high-performance flexible films and devices by screen printing bismuth telluride based nanocrystal inks synthesized using a microwave-stimulated wet-chemical method. Thermoelectric films of several tens of microns thickness were screen printed onto a flexible polyimide substrate followed by cold compaction and sintering. The n-type films demonstrate a peak ZT of 0.43 along with superior flexibility, which is among the highest reported ZT values in flexible thermoelectric materials. A flexible thermoelectric device fabricated using the printed films produces a high power density of 4.1 mW/cm2 with 60 °C temperature difference between the hot side and cold side. The highly scalable and low cost process to fabricate flexible thermoelectric materials and devices demonstrated here opens up many opportunities to transform thermoelectric energy harvesting and cooling applications. PMID:27615036

A density functional theory study on peptide bond cleavage at aspartic residues: direct vs cyclic intermediate hydrolysis.

PubMed

Sang-aroon, Wichien; Amornkitbamrung, Vittaya; Ruangpornvisuti, Vithaya

2013-12-01

In this work, peptide bond cleavages at carboxy- and amino-sides of the aspartic residue in a peptide model via direct (concerted and step-wise) and cyclic intermediate hydrolysis reaction pathways were explored computationally. The energetics, thermodynamic properties, rate constants, and equilibrium constants of all hydrolysis reactions, as well as their energy profiles were computed at the B3LYP/6-311++G(d,p) level of theory. The result indicated that peptide bond cleavage of the Asp residue occurred most preferentially via the cyclic intermediate hydrolysis pathway. In all reaction pathways, cleavage of the peptide bond at the amino-side occurred less preferentially than at the carboxy-side. The overall reaction rate constants of peptide bond cleavage of the Asp residue at the carboxy-side for the assisted system were, in increasing order: concerted < step-wise < cyclic intermediate.

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

Gledhill, Jonathan D.; Tozer, David J., E-mail: d.j.tozer@durham.ac.uk

Density scaling considerations are used to derive an exchange–correlation explicit density functional that is appropriate for the electron deficient side of the integer and which recovers the exact r → ∞ asymptotic behaviour of the exchange–correlation potential. The functional has an unconventional mathematical form with parameters that are system-dependent; the parameters for an N-electron system are determined in advance from generalised gradient approximation (GGA) calculations on the N- and (N − 1)-electron systems. Compared to GGA results, the functional yields similar exchange–correlation energies, but HOMO energies that are an order of magnitude closer to the negative of the vertical ionisationmore » potential; for anions, the HOMO energies are negative, as required. Rydberg excitation energies are also notably improved and the exchange–correlation potential is visibly lowered towards the near-exact potential. Further development is required to improve valence excitations, static isotropic polarisabilities, and the shape of the potential in non-asymptotic regions. The functional is fundamentally different to conventional approximations.« less

The "dark Side" of Gravitational Experiments

NASA Astrophysics Data System (ADS)

Hoyle, Charles D.

Theoretical speculations about the quantum nature of the gravitational interaction have motivated many recent experiments. But perhaps the most profound and puzzling questions that these investigations address surround the observed cosmic acceleration, or Dark Energy. This mysterious substance comprises roughly 2/3 of the energy density of the universe. Current gravitational experiments may soon have the sensitivity to detect subtle clues that will reveal the mechanism behind the cosmic acceleration. On the laboratory scale, short-range tests of the Newtonian inverse-square law (ISL) provide the most sensitive measurements of gravity at the Dark Energy length scale, λd = (ħc/ρd)1/4 ≈ 85 μm, where ρd ≈ 3.8 keV/cm3 is the observed Dark Energy density. This length scale may also have fundamental significance that could be related to the "size" of the graviton. At the University of Washington, we are conducting the world's most sensitive, short-range test of the Newtonian ISL.

Hiding vegetables to reduce energy density: an effective strategy to increase children's vegetable intake and reduce energy intake123

PubMed Central

Spill, Maureen K; Birch, Leann L; Roe, Liane S

2011-01-01

Background: Strategies are needed to increase children's intake of a variety of vegetables, including vegetables that are not well liked. Objective: We investigated whether incorporating puréed vegetables into entrées to reduce the energy density (ED; in kcal/g) affected vegetable and energy intake over 1 d in preschool children. Design: In this crossover study, 3- to 5-y-old children (n = 40) were served all meals and snacks 1 d/wk for 3 wk. Across conditions, entrées at breakfast, lunch, dinner, and evening snack were reduced in ED by increasing the proportion of puréed vegetables. The conditions were 100% ED (standard), 85% ED (tripled vegetable content), and 75% ED (quadrupled vegetable content). Entrées were served with unmanipulated side dishes and snacks, and children were instructed to eat as much as they liked. Results: The daily vegetable intake increased significantly by 52 g (50%) in the 85% ED condition and by 73 g (73%) in the 75% ED condition compared with that in the standard condition (both P < 0.0001). The consumption of more vegetables in entrées did not affect the consumption of the vegetable side dishes. Children ate similar weights of food across conditions; thus, the daily energy intake decreased by 142 kcal (12%) from the 100% to 75% ED conditions (P < 0.05). Children rated their liking of manipulated foods similarly across ED amounts. Conclusion: The incorporation of substantial amounts of puréed vegetables to reduce the ED of foods is an effective strategy to increase the daily vegetable intake and decrease the energy intake in young children. This trial was registered at clinicaltrials.gov as NCT01252433. PMID:21775554

Hiding vegetables to reduce energy density: an effective strategy to increase children's vegetable intake and reduce energy intake.

PubMed

Spill, Maureen K; Birch, Leann L; Roe, Liane S; Rolls, Barbara J

2011-09-01

Strategies are needed to increase children's intake of a variety of vegetables, including vegetables that are not well liked. We investigated whether incorporating puréed vegetables into entrées to reduce the energy density (ED; in kcal/g) affected vegetable and energy intake over 1 d in preschool children. In this crossover study, 3- to 5-y-old children (n = 40) were served all meals and snacks 1 d/wk for 3 wk. Across conditions, entrées at breakfast, lunch, dinner, and evening snack were reduced in ED by increasing the proportion of puréed vegetables. The conditions were 100% ED (standard), 85% ED (tripled vegetable content), and 75% ED (quadrupled vegetable content). Entrées were served with unmanipulated side dishes and snacks, and children were instructed to eat as much as they liked. The daily vegetable intake increased significantly by 52 g (50%) in the 85% ED condition and by 73 g (73%) in the 75% ED condition compared with that in the standard condition (both P < 0.0001). The consumption of more vegetables in entrées did not affect the consumption of the vegetable side dishes. Children ate similar weights of food across conditions; thus, the daily energy intake decreased by 142 kcal (12%) from the 100% to 75% ED conditions (P < 0.05). Children rated their liking of manipulated foods similarly across ED amounts. The incorporation of substantial amounts of puréed vegetables to reduce the ED of foods is an effective strategy to increase the daily vegetable intake and decrease the energy intake in young children. This trial was registered at clinicaltrials.gov as NCT01252433.

Hybrid energy storage system for wireless sensor node powered by aircraft specific thermoelectric energy harvesting

NASA Astrophysics Data System (ADS)

Thangaraj, K.; Elefsiniotis, A.; Aslam, S.; Becker, Th.; Schmid, U.; Lees, J.; Featherston, C. A.; Pullin, R.

2013-05-01

This paper describes an approach for efficiently storing the energy harvested from a thermoelectric module for powering autonomous wireless sensor nodes for aeronautical health monitoring applications. A representative temperature difference was created across a thermo electric generator (TEG) by attaching a thermal mass and a cavity containing a phase change material to one side, and a heat source (to represent the aircraft fuselage) to the other. Batteries and supercapacitors are popular choices of storage device, but neither represents the ideal solution; supercapacitors have a lower energy density than batteries and batteries have lower power density than supercapacitors. When using only a battery for storage, the runtime of a typical sensor node is typically reduced by internal impedance, high resistance and other internal losses. Supercapacitors may overcome some of these problems, but generally do not provide sufficient long-term energy to allow advanced health monitoring applications to operate over extended periods. A hybrid energy storage unit can provide both energy and power density to the wireless sensor node simultaneously. Techniques such as acoustic-ultrasonic, acoustic-emission, strain, crack wire sensor and window wireless shading require storage approaches that can provide immediate energy on demand, usually in short, high intensity bursts, and that can be sustained over long periods of time. This application requirement is considered as a significant constraint when working with battery-only and supercapacitor-only solutions and they should be able to store up-to 40-50J of energy.

Experimental observation of left polarized wave absorption near electron cyclotron resonance frequency in helicon antenna produced plasma

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

Barada, Kshitish K.; Chattopadhyay, P. K.; Ghosh, J.

2013-01-15

Asymmetry in density peaks on either side of an m = +1 half helical antenna is observed both in terms of peak position and its magnitude with respect to magnetic field variation in a linear helicon plasma device [Barada et al., Rev. Sci. Instrum. 83, 063501 (2012)]. The plasma is produced by powering the m = +1 half helical antenna with a 2.5 kW, 13.56 MHz radio frequency source. During low magnetic field (B < 100 G) operation, plasma density peaks are observed at critical magnetic fields on either side of the antenna. However, the density peaks occurred at differentmore » critical magnetic fields on both sides of antenna. Depending upon the direction of the magnetic field, in the m = +1 propagation side, the main density peak has been observed around 30 G of magnetic field. On this side, the density peak around 5 G corresponding to electron cyclotron resonance (ECR) is not very pronounced, whereas in the m = -1 propagation side, very pronounced ECR peak has been observed around 5 G. Another prominent density peak around 12 G has also been observed in m = -1 side. However, no peak has been observed around 30 G on this m = -1 side. This asymmetry in the results on both sides is explained on the basis of polarization reversal of left hand polarized waves to right hand polarized waves and vice versa in a bounded plasma system. The density peaking phenomena are likely to be caused by obliquely propagating helicon waves at the resonance cone boundary.« less

Stimulation of morphofunctional repair of the facial nerve with photobiomodulation, using the end-to-side technique or a new heterologous fibrin sealant.

PubMed

Rosso, Marcelie Priscila de Oliveira; Rosa Júnior, Geraldo Marco; Buchaim, Daniela Vieira; German, Iris Jasmin Santos; Pomini, Karina Torres; de Souza, Rafael Gomes; Pereira, Mizael; Favaretto Júnior, Idvaldo Aparecido; Bueno, Cleuber Rodrigo de Souza; Gonçalves, Jéssica Barbosa de Oliveira; Ferreira Júnior, Rui Seabra; Barraviera, Benedito; Andreo, Jesus Carlos; Buchaim, Rogério Leone

2017-10-01

This research evaluated the influence of Photobiomodulation Therapy (PBMT) on lesions of the facial nerve repaired with the end-to-side technique or coaptation with a new heterologous fibrin sealant. Thirty-two Wistar rats were separated into 5 groups: Control group (CG), where the buccal branch of the facial nerve was collected; Experimental Suture Group (ESG) and Experimental Fibrin Group (EFG), in which the buccal branch was end-to-side sutured to the zygomatic branch on the right side of the face or coaptated with fibrin sealant on the left side; Experimental Suture Laser Group (ESLG) and Experimental Fibrin Laser Group (EFLG), in which the same procedures were performed as the ESG and EFG, associated with PBMT (wavelength of 830nm, energy density 6.2J/cm 2 , power output 30mW, beam area of 0.116cm 2 , power density 0.26W/cm 2 , total energy per session 2.16J, cumulative dose of 34.56J). The laser was applied for 24s/site at 3 points on the skin's surface, for a total application time of 72s, performed immediately after surgery and 3 times a week for 5weeks. A statistically significant difference was observed in the fiber nerve area between the EFG and EFLG (57.49±3.13 and 62.52±3.56μm 2 , respectively). For the area of the axon, fiber diameter, axon diameter, myelin sheath area and myelin sheath thickness no statistically significant differences were found (p<0.05). The functional recovery of whisker movement occurred faster in the ESLG and EFLG, which were associated with PBMT, with results closer to the CG. Therefore, PBMT accelerated morphological and functional nerve repair in both techniques. Copyright © 2017. Published by Elsevier B.V.

Poly(vinylidene fluoride-co-hexafluoropropylene)-graft-poly(dopamine methacrylamide) copolymers: A nonlinear dielectric material for high energy density storage

NASA Astrophysics Data System (ADS)

Rahimabady, Mojtaba; Qun Xu, Li; Arabnejad, Saeid; Yao, Kui; Lu, Li; Shim, Victor P. W.; Gee Neoh, Koon; Kang, En-Tang

2013-12-01

A nonlinear dielectric poly(vinylidene fluoride-co-hexafluoropropylene)-graft-poly(dopamine methacrylamide) [P(VDF-HFP)-g-PDMA] graft copolymer with ultra-high energy density of 33 J/cm3 was obtained by thermally initiated radical graft polymerization. It was observed that the dielectric constant of the graft copolymer films was 63% higher than that of P(VDF-HFP), with a large dielectric breakdown strength (>850 MV/m). Theoretical analyses and experimental measurements showed that the significant improvement in the electric polarization was attributed to the introduction of the highly polarizable hydroxyl groups in the PDMA side chains, and the large breakdown strength arose from the strong adhesion bonding of the catechol-containing graft copolymer to the metal electrode.

Energy required to pinch a DNA plectoneme

NASA Astrophysics Data System (ADS)

Barde, Céline; Destainville, Nicolas; Manghi, Manoel

2018-03-01

DNA supercoiling plays an important role from a biological point of view. One of its consequences at the supramolecular level is the formation of DNA superhelices named plectonemes. Normally separated by a distance on the order of 10 nm, the two opposite double strands of a DNA plectoneme must be brought closer if a protein or protein complex implicated in genetic regulation is to be bound simultaneously to both strands, as if the plectoneme was locally pinched. We propose an analytic calculation of the energetic barrier, of elastic nature, required to bring closer the two loci situated on the opposed double strands. We examine how this energy barrier scales with the DNA supercoiling. For physically relevant values of elastic parameters and of supercoiling density, we show that the energy barrier is in the kBT range under physiological conditions, thus demonstrating that the limiting step to loci encounter is more likely the preceding plectoneme slithering bringing the two loci side by side.

Thermally activated persistent photoconductivity & donor binding energy in high mobility AlAs QWs

NASA Astrophysics Data System (ADS)

Dasgupta, S.; Knaak, C.; Fontcuberta, A.; Bichler, M.; Abstreiter, G.; Grayson, M.

2008-03-01

In AlAs, valley index is important quantum number which can help understand interactions. However, important parameters for growth such as donor binding energy and Si δ-doping efficiency were unknown and AlAs quantum wells (QWs) typically did not conduct in dark. We grew series of (001) and (110) oriented double-sided doped n-type AlAs QWs and deduced Si donor binding energy δ in Al0.45Ga0.55 As and doping efficiency η. They work in dark possibly because dilute charge traps in substrate are screened by backside doping. From dark saturation density for doping series we deduced δdk=65.2 meV [1]. Our studies show thermally activated PPC where sample is illuminated at 4 K and returned to dark without appreciable density increase. As temperature is increased to 30 K, density doubles, indicating shallow binding energy δPIA=0 meV post-illumination anneal (PIA). Doping efficiency after illumination for (001) facet was found to be η=n2D/nSi=35% and for (110) η=17%. With this understanding, we designed (001) AlAs QW with PIA density n=2.4 x 10^11 cm-2 and mobility μ=4.3 x 10^5 cm^2/Vs(330 mK), improvement of almost an order of magnitude over published results. [1] Dasgupta, et al. APL (2007)

Core structure of two-dimensional Fermi gas vortices in the BEC-BCS crossover region

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

Madeira, Lucas; Gandolfi, Stefano; Schmidt, Kevin E.

2017-05-02

We report T = 0 diffusion Monte Carlo results for the ground-state and vortex excitation of unpolarized spin-1/2 fermions in a two-dimensional disk. We investigate how vortex core structure properties behave over the BEC-BCS crossover. We calculate the vortex excitation energy, density pro les, and vortex core properties related to the current. We nd a density suppression at the vortex core on the BCS side of the crossover and a depleted core on the BEC limit. Size-effect dependencies in the disk geometry were carefully studied.

Room Temperature Electroluminescence from Tensile-Strained Si0.13Ge0.87/Ge Multiple Quantum Wells on a Ge Virtual Substrate

PubMed Central

Lin, Guangyang; Chen, Ningli; Zhang, Lu; Huang, Zhiwei; Huang, Wei; Wang, Jianyuan; Xu, Jianfang; Chen, Songyan; Li, Cheng

2016-01-01

Direct band electroluminescence (EL) from tensile-strained Si0.13Ge0.87/Ge multiple quantum wells (MQWs) on a Ge virtual substrate (VS) at room temperature is reported herein. Due to the competitive result of quantum confinement Stark effect and bandgap narrowing induced by tensile strain in Ge wells, electroluminescence from Γ1-HH1 transition in 12-nm Ge wells was observed at around 1550 nm. As injection current density increases, additional emission shoulders from Γ2-HH2 transition in Ge wells and Ge VS appeared at around 1300–1400 nm and 1600–1700 nm, respectively. The peak energy of EL shifted to the lower energy side superquadratically with an increase of injection current density as a result of the Joule heating effect. During the elevation of environmental temperature, EL intensity increased due to a reduction of energy between L and Γ valleys of Ge. Empirical fitting of the relationship between the integrated intensity of EL (L) and injection current density (J) with L~Jm shows that the m factor increased with injection current density, suggesting higher light emitting efficiency of the diode at larger injection current densities, which can be attributed to larger carrier occupations in the Γ valley and the heavy hole (HH) valance band at higher temperatures. PMID:28773923

Room Temperature Electroluminescence from Tensile-Strained Si0.13Ge0.87/Ge Multiple Quantum Wells on a Ge Virtual Substrate.

PubMed

Lin, Guangyang; Chen, Ningli; Zhang, Lu; Huang, Zhiwei; Huang, Wei; Wang, Jianyuan; Xu, Jianfang; Chen, Songyan; Li, Cheng

2016-09-27

Direct band electroluminescence (EL) from tensile-strained Si 0.13 Ge 0.87 /Ge multiple quantum wells (MQWs) on a Ge virtual substrate (VS) at room temperature is reported herein. Due to the competitive result of quantum confinement Stark effect and bandgap narrowing induced by tensile strain in Ge wells, electroluminescence from Γ1-HH1 transition in 12-nm Ge wells was observed at around 1550 nm. As injection current density increases, additional emission shoulders from Γ2-HH2 transition in Ge wells and Ge VS appeared at around 1300-1400 nm and 1600-1700 nm, respectively. The peak energy of EL shifted to the lower energy side superquadratically with an increase of injection current density as a result of the Joule heating effect. During the elevation of environmental temperature, EL intensity increased due to a reduction of energy between L and Γ valleys of Ge. Empirical fitting of the relationship between the integrated intensity of EL ( L ) and injection current density ( J ) with L ~ J m shows that the m factor increased with injection current density, suggesting higher light emitting efficiency of the diode at larger injection current densities, which can be attributed to larger carrier occupations in the Γ valley and the heavy hole (HH) valance band at higher temperatures.

Theoretical investigation on the potential energy surface for the reactions of B, Al and Ga with NO

NASA Astrophysics Data System (ADS)

Zhang, Luning; Zhou, Mingfei

2000-06-01

The structures, binding energies and vibrational frequencies of various MNO structural isomers (M=B, Al and Ga) in their ground triplet states have been determined using the density functional (B3LYP, BP86 and B3PW91) and MP2 methods. The potential energy surfaces of the M+NO reactions have been developed at the B3LYP/6-311+G(d) level of theory, and transition states on the isomerization potential energy surfaces have been characterized. Our calculation results show that four BNO isomers, namely, nitrosyl BNO, isonitrosyl BON, side-bonded B- η2-NO and the inserted NBO molecules are stationary points, while for Al and Ga, only the MNO (nitrosyl), MON (isonitrosyl) and the OMN (insertion) molecules are local minimum. The B+NO reaction products are more strongly bonded compared to the Al and Ga+NO systems due to strong covalent bonding. The interactions of B, Al and Ga atoms with NO to generate nitrosyl and isonitrosyl addition molecules are barrierless, but subsequent isomerization reactions to form the side-bonded molecules and the inserted products require activation energy.

Lithium-decorated oxidized graphyne for hydrogen storage by first principles study

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

Yan, Zeyu; Wang, Lang; Cheng, Julong

2014-11-07

The geometric stability and hydrogen storage capacity of Li decorated oxidized γ-graphyne are studied based on the first-principles calculations. It is found that oxygen atoms trend to bond with acetylenic carbons and form C=O double bonds on both sides of graphyne. The binding energy of single Li atom on oxidized graphyne is 3.29 eV, owning to the strong interaction between Li atom and O atom. Meanwhile, the dispersion of Li is stable even under a relatively high density. One attached Li atom can at least adsorb six hydrogen molecules around. Benefitting from the porous structure of graphyne and the high attachedmore » Li density, a maximum hydrogen storage density 12.03 wt. % is achieved with four Li atoms in graphyne cell. The corresponding average binding energy is 0.24 eV/H{sub 2}, which is suitable for reversible storage. These results indicate that Li decorated graphyne can serve as a promising hydrogen storage material.« less

Periodic subsystem density-functional theory

NASA Astrophysics Data System (ADS)

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2014-11-01

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

Periodic subsystem density-functional theory.

PubMed

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2014-11-07

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

Periodic subsystem density-functional theory

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

Genova, Alessandro; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Ceresoli, Davide

2014-11-07

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dualmore » approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.« less

Effect of interstitial low level laser stimulation in skin density

NASA Astrophysics Data System (ADS)

Jang, Seulki; Ha, Myungjin; Lee, Sangyeob; Yu, Sungkon; Park, Jihoon; Radfar, Edalat; Hwang, Dong Hyun; Lee, Han A.; Kim, Hansung; Jung, Byungjo

2016-03-01

As the interest in skin was increased, number of studies on skin care also have been increased. The reduction of skin density is one of the symptoms of skin aging. It reduces elasticity of skin and becomes the reason of wrinkle formation. Low level laser therapy (LLLT) has been suggested as one of the effective therapeutic methods for skin aging as in hasten to change skin density. This study presents the effect of a minimally invasive laser needle system (MILNS) (wavelength: 660nm, power: 20mW) in skin density. Rabbits were divided into three groups. Group 1 didn't receive any laser stimulation as a control group. Group 2 and 3 as test groups were exposed to MILNS with energy of 8J and 6J on rabbits' dorsal side once a week, respectively. Skin density of rabbits was measured every 12 hours by using an ultrasound skin scanner.

Evaluation of normal swallowing functions by using dynamic high-density surface electromyography maps.

PubMed

Zhu, Mingxing; Yu, Bin; Yang, Wanzhang; Jiang, Yanbing; Lu, Lin; Huang, Zhen; Chen, Shixiong; Li, Guanglin

2017-11-21

Swallowing is a continuous process with substantive interdependencies among different muscles, and it plays a significant role in our daily life. The aim of this study was to propose a novel technique based on high-density surface electromyography (HD sEMG) for the evaluation of normal swallowing functions. A total of 96 electrodes were placed on the front neck to acquire myoelectric signals from 12 healthy subjects while they were performing different swallowing tasks. HD sEMG energy maps were constructed based on the root mean square values to visualize muscular activities during swallowing. The effects of different volumes, viscosities, and head postures on the normal swallowing process were systemically investigated by using the energy maps. The results showed that the HD sEMG energy maps could provide detailed spatial and temporal properties of the muscle electrical activity, and visualize the muscle contractions that closely related to the swallowing function. The energy maps also showed that the swallowing time and effort was also explicitly affected by the volume and viscosity of the bolus. The concentration of the muscular activities shifted to the opposite side when the subjects turned their head to either side. The proposed method could provide an alternative method to physiologically evaluate the dynamic characteristics of normal swallowing and had the advantage of providing a full picture of how different muscle activities cooperate in time and location. The findings from this study suggested that the HD sEMG technique might be a useful tool for fast screening and objective assessment of swallowing disorders or dysphagia.

Isochoric heating and strong blast wave formation driven by fast electrons in solid-density targets

NASA Astrophysics Data System (ADS)

Santos, J. J.; Vauzour, B.; Touati, M.; Gremillet, L.; Feugeas, J.-L.; Ceccotti, T.; Bouillaud, R.; Deneuville, F.; Floquet, V.; Fourment, C.; Hadj-Bachir, M.; Hulin, S.; Morace, A.; Nicolaï, Ph; d'Oliveira, P.; Reau, F.; Samaké, A.; Tcherbakoff, O.; Tikhonchuk, V. T.; Veltcheva, M.; Batani, D.

2017-10-01

We experimentally investigate the fast (< 1 {ps}) isochoric heating of multi-layer metallic foils and subsequent high-pressure hydrodynamics induced by energetic electrons driven by high-intensity, high-contrast laser pulses. The early-time temperature profile inside the target is measured from the streaked optical pyrometry of the target rear side. This is further characterized from benchmarked simulations of the laser-target interaction and the fast electron transport. Despite a modest laser energy (< 1 {{J}}), the early-time high pressures and associated gradients launch inwards a strong compression wave developing over ≳ 10 ps into a ≈ 140 {Mbar} blast wave, according to hydrodynamic simulations, consistent with our measurements. These experimental and numerical findings pave the way to a short-pulse-laser-based platform dedicated to high-energy-density physics studies.

DXA and pQCT predict pertrochanteric and not femoral neck fracture load in a human side-impact fracture model.

PubMed

Gebauer, Matthias; Stark, Olaf; Vettorazzi, Eik; Grifka, Joachim; Püschel, Klaus; Amling, Michael; Beckmann, Johannes

2014-01-01

The validity of dual energy X-ray absorptiometry (DXA) and peripheral quantitative computed tomography (pQCT) measurements as predictors of pertrochanteric and femoral neck fracture loads was compared in an experimental simulation of a fall on the greater trochanter. 65 proximal femora were harvested from patients at autopsy. All specimens were scanned with use of DXA for areal bone mineral density and pQCT for volumetric densities at selected sites of the proximal femur. A three-point bending test simulating a side-impact was performed to determine fracture load and resulted in 16 femoral neck and 49 pertrochanteric fractures. Regression analysis revealed that DXA BMD trochanter was the best variable at predicting fracture load of pertrochanteric fractures with an adjusted R(2) of 0.824 (p < 0.0001). There was no correlation between densitometric parameters and the fracture load of femoral neck fractures. A significant correlation further was found between body weight, height, femoral head diameter, and neck length on the one side and fracture load on the other side, irrespective of the fracture type. Clinically, the DXA BMD trochanter should be favored and integrated routinely as well as biometric and geometric parameters, particularly in elderly people with known osteoporosis at risk for falls. © 2013 Orthopaedic Research Society. Published by Wiley Periodicals, Inc.

Observation of ionization shifts in K-shell emission from short-pulse laser irradiated micro-dot targets

NASA Astrophysics Data System (ADS)

Neumayer, Paul; Kritcher, Andrea; Landen, Otto; Lee, Haeja; Offerman, Dustin; Shipton, Eric; Glenzer, Siegfried

2006-10-01

X-ray Thomson scattering using short pulse laser generated intense line radiation has a great potential as a time-resolved temperature and density diagnostic for high-energy density states of matter. We present recent results characterizing Chlorine K-alpha and K-beta line emission obtained by irradiating Saran foil with 50 Terawatt laser pulses from the Callisto laser (Jupiter Laser Facility, Lawrence Livermore National Laboratory). Spectra from front and rear side emission are recorded simultaneously with high resolution HOPG spectrometers employing imaging plate detectors. Conversion efficiencies of laser pulse energy into x-ray line emission of several 10-5 are achieved and are maintained throughout up to 7 J of laser energy, thus constituting a short pulsed narrow band x-ray source of more than 10^11 photons. When the target size is reduced to 50 micrometer (``micro-dot'') a significant blue-shift of up to 5 eV is clearly observed. This can be attributed to higher ionization states of the target atoms indicating achievement of a high-temperature solid density state. This work was performed under the auspices of the U.S. Department of Energy by the Lawrence Livermore National Laboratory under Contract No. W-7405-ENG-48 and LDRD 05-ERI-003.

Ultra-bright γ-ray flashes and dense attosecond positron bunches from two counter-propagating laser pulses irradiating a micro-wire target.

PubMed

Li, Han-Zhen; Yu, Tong-Pu; Hu, Li-Xiang; Yin, Yan; Zou, De-Bin; Liu, Jian-Xun; Wang, Wei-Quan; Hu, Shun; Shao, Fu-Qiu

2017-09-04

We propose a novel scheme to generate ultra-bright ultra-short γ-ray flashes and high-energy-density attosecond positron bunches by using multi-dimensional particle-in-cell simulations with quantum electrodynamics effects incorporated. By irradiating a 10 PW laser pulse with an intensity of 10 23 W/cm 2 onto a micro-wire target, surface electrons are dragged-out of the micro-wire and are effectively accelerated to several GeV energies by the laser ponderomotive force, forming relativistic attosecond electron bunches. When these electrons interact with the probe pulse from the other side, ultra-short γ-ray flashes are emitted with an ultra-high peak brightness of 1.8 × 10 24 photons s -1 mm -2 mrad -2 per 0.1%BW at 24 MeV. These photons propagate with a low divergence and collide with the probe pulse, triggering the Breit-Wheeler process. Dense attosecond e - e + pair bunches are produced with the positron energy density as high as 10 17 J/m 3 and number of 10 9 . Such ultra-bright ultra-short γ-ray flashes and secondary positron beams may have potential applications in fundamental physics, high-energy-density physics, applied science and laboratory astrophysics.

Flexible thermoelectric device to harvest waste heat from the laptop

NASA Astrophysics Data System (ADS)

Salhi, Imane; Belhora, Fouad; Hajjaji, Abdelowahed; Jay, Jacques; Boughaleb, Yahia

2017-05-01

Recovering waste heat from integrated circuits of a laptop using thermoelectricity effects seems to be an appropriate process to enhance its efficiency. Thermoelectricity, as an energy harvesting process, helps to gain on both sides: financially as it reduces the energy consumption and environmentally as it minimizes the carbon footprint. This paper presents a flexible thermoelectric generator module which is developed to harvest waste heat of the laptop to power up some external loads. First, a theoretical analysis of the system is provided where both thermal and electrical models are exposed. Second, an estimation of the power density harvested by only one thermoelectric leg is given. This estimation can reach 0.01 µW/cm2 and it is confirmed by a numerical simulation based on the finite element method. Afterwards, this power density is improved to become 0.4 µW/cm2 by adding a heat sink in the cold side showing that the thermal resistances of the air and of the heat sink play a crucial role in transferring the temperature gradient to the thermoelectric (TE) material. Finally, it is indicated that the power harvested can be enough to power up portion of the circuitry or other important micro-accessories by using numerous thermoelectric modules.

Spontaneous Isomerization of Peptide Cation Radicals Following Electron Transfer Dissociation Revealed by UV-Vis Photodissociation Action Spectroscopy.

PubMed

Imaoka, Naruaki; Houferak, Camille; Murphy, Megan P; Nguyen, Huong T H; Dang, Andy; Tureček, František

2018-01-16

Peptide cation radicals of the z-type were produced by electron transfer dissociation (ETD) of peptide dications and studied by UV-Vis photodissociation (UVPD) action spectroscopy. Cation radicals containing the Asp (D), Asn (N), Glu (E), and Gln (Q) residues were found to spontaneously isomerize by hydrogen atom migrations upon ETD. Canonical N-terminal [z 4 + H] +● fragment ion-radicals of the R-C ● H-CONH- type, initially formed by N-C α bond cleavage, were found to be minor components of the stable ion fraction. Vibronically broadened UV-Vis absorption spectra were calculated by time-dependent density functional theory for several [ ● DAAR + H] + isomers and used to assign structures to the action spectra. The potential energy surface of [ ● DAAR + H] + isomers was mapped by ab initio and density functional theory calculations that revealed multiple isomerization pathways by hydrogen atom migrations. The transition-state energies for the isomerizations were found to be lower than the dissociation thresholds, accounting for the isomerization in non-dissociating ions. The facile isomerization in [ ● XAAR + H] + ions (X = D, N, E, and Q) was attributed to low-energy intermediates having the radical defect in the side chain that can promote hydrogen migration along backbone C α positions. A similar side-chain mediated mechanism is suggested for the facile intermolecular hydrogen migration between the c- and [z + H] ● -ETD fragments containing Asp, Asn, Glu, and Gln residues. Graphical Abstract ᅟ.

Spontaneous Isomerization of Peptide Cation Radicals Following Electron Transfer Dissociation Revealed by UV-Vis Photodissociation Action Spectroscopy

NASA Astrophysics Data System (ADS)

Imaoka, Naruaki; Houferak, Camille; Murphy, Megan P.; Nguyen, Huong T. H.; Dang, Andy; Tureček, František

2018-01-01

Peptide cation radicals of the z-type were produced by electron transfer dissociation (ETD) of peptide dications and studied by UV-Vis photodissociation (UVPD) action spectroscopy. Cation radicals containing the Asp (D), Asn (N), Glu (E), and Gln (Q) residues were found to spontaneously isomerize by hydrogen atom migrations upon ETD. Canonical N-terminal [z4 + H]+● fragment ion-radicals of the R-C●H-CONH- type, initially formed by N-Cα bond cleavage, were found to be minor components of the stable ion fraction. Vibronically broadened UV-Vis absorption spectra were calculated by time-dependent density functional theory for several [●DAAR + H]+ isomers and used to assign structures to the action spectra. The potential energy surface of [●DAAR + H]+ isomers was mapped by ab initio and density functional theory calculations that revealed multiple isomerization pathways by hydrogen atom migrations. The transition-state energies for the isomerizations were found to be lower than the dissociation thresholds, accounting for the isomerization in non-dissociating ions. The facile isomerization in [●XAAR + H]+ ions (X = D, N, E, and Q) was attributed to low-energy intermediates having the radical defect in the side chain that can promote hydrogen migration along backbone Cα positions. A similar side-chain mediated mechanism is suggested for the facile intermolecular hydrogen migration between the c- and [z + H]●-ETD fragments containing Asp, Asn, Glu, and Gln residues. [Figure not available: see fulltext.

Effect of dopant density on contact potential difference across n-type GaAs homojunctions using Kelvin Probe Force Microscopy

NASA Astrophysics Data System (ADS)

Boumenou, C. Kameni; Urgessa, Z. N.; Djiokap, S. R. Tankio; Botha, J. R.; Nel, J.

2018-04-01

In this study, cross-sectional surface potential imaging of n+/semi-insulating GaAs junctions is investigated by using amplitude mode kelvin probe force microscopy. The measurements have shown two different potential profiles, related to the difference in surface potential between the semi-insulating (SI) substrate and the epilayers. It is shown that the contact potential difference (CPD) between the tip and the sample is higher on the semi-insulating substrate side than on the n-type epilayer side. This change in CPD across the interface has been explained by means of energy band diagrams indicating the relative Fermi level positions. In addition, it has also been found that the CPD values across the interface are much smaller than the calculated values (on average about 25% of the theoretical values) and increase with the electron density. Therefore, the results presented in study are only in qualitative agreement with the theory.

Fluorescent Fe K Emission from High Density Accretion Disks

NASA Astrophysics Data System (ADS)

Bautista, Manuel; Mendoza, Claudio; Garcia, Javier; Kallman, Timothy R.; Palmeri, Patrick; Deprince, Jerome; Quinet, Pascal

2018-06-01

Iron K-shell lines emitted by gas closely orbiting black holes are observed to be grossly broadened and skewed by Doppler effects and gravitational redshift. Accordingly, models for line profiles are widely used to measure the spin (i.e., the angular momentum) of astrophysical black holes. The accuracy of these spin estimates is called into question because fitting the data requires very high iron abundances, several times the solar value. Meanwhile, no plausible physical explanation has been proffered for why these black hole systems should be so iron rich. The most likely explanation for the super-solar iron abundances is a deficiency in the models, and the leading candidate cause is that current models are inapplicable at densities above 1018 cm-3. We study the effects of high densities on the atomic parameters and on the spectral models for iron ions. At high densities, Debye plasma can affect the effective atomic potential of the ions, leading to observable changes in energy levels and atomic rates with respect to the low density case. High densities also have the effec of lowering energy the atomic continuum and reducing the recombination rate coefficients. On the spectral modeling side, high densities drive level populations toward a Boltzman distribution and very large numbers of excited atomic levels, typically accounted for in theoretical spectral models, may contribute to the K-shell spectrum.

Parallel electric fields in extragalactic jets - Double layers and anomalous resistivity in symbiotic relationships

NASA Technical Reports Server (NTRS)

Borovsky, J. E.

1986-01-01

After examining the properties of Coulomb-collision resistivity, anomalous (collective) resistivity, and double layers, a hybrid anomalous-resistivity/double-layer model is introduced. In this model, beam-driven waves on both sides of a double layer provide electrostatic plasma-wave turbulence that greatly reduces the mobility of charged particles. These regions then act to hold open a density cavity within which the double layer resides. In the double layer, electrical energy is dissipated with 100 percent efficiency into high-energy particles, creating conditions optimal for the collective emission of polarized radio waves.

An investigation of density measurement method for yarn-dyed woven fabrics based on dual-side fusion technique

NASA Astrophysics Data System (ADS)

Zhang, Rui; Xin, Binjie

2016-08-01

Yarn density is always considered as the fundamental structural parameter used for the quality evaluation of woven fabrics. The conventional yarn density measurement method is based on one-side analysis. In this paper, a novel density measurement method is developed for yarn-dyed woven fabrics based on a dual-side fusion technique. Firstly, a lab-used dual-side imaging system is established to acquire both face-side and back-side images of woven fabric and the affine transform is used for the alignment and fusion of the dual-side images. Then, the color images of the woven fabrics are transferred from the RGB to the CIE-Lab color space, and the intensity information of the image extracted from the L component is used for texture fusion and analysis. Subsequently, three image fusion methods are developed and utilized to merge the dual-side images: the weighted average method, wavelet transform method and Laplacian pyramid blending method. The fusion efficacy of each method is evaluated by three evaluation indicators and the best of them is selected to do the reconstruction of the complete fabric texture. Finally, the yarn density of the fused image is measured based on the fast Fourier transform, and the yarn alignment image could be reconstructed using the inverse fast Fourier transform. Our experimental results show that the accuracy of density measurement by using the proposed method is close to 99.44% compared with the traditional method and the robustness of this new proposed method is better than that of conventional analysis methods.

Artificial reef effect in relation to offshore renewable energy conversion: state of the art.

PubMed

Langhamer, Olivia

2012-01-01

The rapid worldwide growth of offshore renewable energy production will provide marine organisms with new hard substrate for colonization, thus acting as artificial reefs. The artificial reef effect is important when constructing, for example, scour protections since it can generate an enhanced habitat. Specifically, artificial structures can create increased heterogeneity in the area important for species diversity and density. Offshore energy installations also have the positive side effect as they are a sanctuary area for trawled organisms. Higher survival of fish and bigger fish is an expected outcome that can contribute to a spillover to outer areas. One negative side effect is that invasive species can find new habitats in artificial reefs and thus influence the native habitats and their associated environment negatively. Different scour protections in offshore wind farms can create new habitats compensating for habitat loss by offshore energy installations. These created habitats differ from the lost habitat in species composition substantially. A positive reef effect is dependent on the nature and the location of the reef and the characteristics of the native populations. An increase in surface area of scour protections by using specially designed material can also support the reef effect and its productivity.

Artificial Reef Effect in relation to Offshore Renewable Energy Conversion: State of the Art

PubMed Central

2012-01-01

The rapid worldwide growth of offshore renewable energy production will provide marine organisms with new hard substrate for colonization, thus acting as artificial reefs. The artificial reef effect is important when constructing, for example, scour protections since it can generate an enhanced habitat. Specifically, artificial structures can create increased heterogeneity in the area important for species diversity and density. Offshore energy installations also have the positive side effect as they are a sanctuary area for trawled organisms. Higher survival of fish and bigger fish is an expected outcome that can contribute to a spillover to outer areas. One negative side effect is that invasive species can find new habitats in artificial reefs and thus influence the native habitats and their associated environment negatively. Different scour protections in offshore wind farms can create new habitats compensating for habitat loss by offshore energy installations. These created habitats differ from the lost habitat in species composition substantially. A positive reef effect is dependent on the nature and the location of the reef and the characteristics of the native populations. An increase in surface area of scour protections by using specially designed material can also support the reef effect and its productivity. PMID:23326215

The limits of the nuclear landscape explored by the relativistic continuum Hartree-Bogoliubov theory

NASA Astrophysics Data System (ADS)

Xia, X. W.; Lim, Y.; Zhao, P. W.; Liang, H. Z.; Qu, X. Y.; Chen, Y.; Liu, H.; Zhang, L. F.; Zhang, S. Q.; Kim, Y.; Meng, J.

2018-05-01

The ground-state properties of nuclei with 8 ⩽ Z ⩽ 120 from the proton drip line to the neutron drip line have been investigated using the spherical relativistic continuum Hartree-Bogoliubov (RCHB) theory with the relativistic density functional PC-PK1. With the effects of the continuum included, there are totally 9035 nuclei predicted to be bound, which largely extends the existing nuclear landscapes predicted with other methods. The calculated binding energies, separation energies, neutron and proton Fermi surfaces, root-mean-square (rms) radii of neutron, proton, matter, and charge distributions, ground-state spins and parities are tabulated. The extension of the nuclear landscape obtained with RCHB is discussed in detail, in particular for the neutron-rich side, in comparison with the relativistic mean field calculations without pairing correlations and also other predicted landscapes. It is found that the coupling between the bound states and the continuum due to the pairing correlations plays an essential role in extending the nuclear landscape. The systematics of the separation energies, radii, densities, potentials and pairing energies of the RCHB calculations are also discussed. In addition, the α-decay energies and proton emitters based on the RCHB calculations are investigated.

Opacity Measurement and Theoretical Investigation of Hot Silicon Plasma

NASA Astrophysics Data System (ADS)

Xiong, Gang; Yang, Jiamin; Zhang, Jiyan; Hu, Zhimin; Zhao, Yang; Qing, Bo; Yang, Guohong; Wei, Minxi; Yi, Rongqing; Song, Tianming; Li, Hang; Yuan, Zheng; Lv, Min; Meng, Xujun; Xu, Yan; Wu, Zeqing; Yan, Jun

2016-01-01

We report on opacity measurements of a silicon (Si) plasma at a temperature of (72 ± 5) eV and a density of (6.0 ± 1.2) mg cm-3 in the photon energy range of 1790-1880 eV. A 23 μg cm-2 Si foil tamped by 50 μg cm-2 CH layers on each side was heated to a hot-dense plasma state by X-ray radiation emitted from a D-shaped gold cavity that was irradiated by intense lasers. Absorption lines of 1s - 2p transitions of Si xiii to Si ix ions have been measured using point-projection spectroscopy. The transmission spectrum of the silicon plasma was determined by comparing the light passing through the plasma to the light from the same shot passing by the plasma. The density of the Si plasma was determined experimentally by side-on radiography and the temperature was estimated from the radiation flux data. Radiative hydrodynamic simulations were performed to obtain the temporal evolutions of the density and temperature of the Si plasma. The experimentally obtained transmission spectra of the Si sample plasma have been reproduced using a detailed term account model with the local thermodynamic equilibrium approximation. The energy levels, oscillator strengths and photoionization cross-sections used in the calculation were generated by the flexible atomic code. The experimental transmission spectrum was compared with the theoretical calculation and good agreement was found. The present experimental spectrum and theoretical calculation were also compared with the new opacities available in the Los Alamos OPLIB database.

Development of explosively driven launcher for meteoroid studies

NASA Technical Reports Server (NTRS)

Baum, D. W.

1973-01-01

The results of a continuing program to develop an explosively driven 2-stage hypervelocity launcher capable of achieving velocities between 15 and 20 km/sec are described. Previous efforts had identified incomplete barrel collapse as a limiting factor in launcher performance. Correlation of experimental and computational results obtained in the present study indicate that boundary-layer gases within the barrel act to prevent complete closure. Simplified calculations suggest that in-contact explosives may have insufficient energy densities to collapse the barrel against a developed boundary layer. Higher energy densities, sufficient to produce complete closure, were obtained with the use of steel flyer plates accelerated by a phased explosive lens. However, when flat flyer plates were impacted on the barrel, the sides of the barrel were observed to rupture and leak gas prior to barrel closure. A promising solution to this problem (untested) is to produce a symmetrical collapse with a cylindrical tube around the barrel.

P(VDF-TrFE) ferroelectric nanotube array for high energy density capacitor applications.

PubMed

Li, Xue; Lim, Yee-Fun; Yao, Kui; Tay, Francis Eng Hock; Seah, Kar Heng

2013-01-14

Poly(vinylidene-fluoride-co-trifluoroethylene) (P(VDF-TrFE)) ferroelectric nanotube arrays were fabricated using an anodized alumina membrane (AAM) as a template and silver electrodes were deposited on both the outer and inner sides of the nanotubes by an electroless plating method. The nanotubes have the unique structure of being sealed at one end and linked at the open end, thus preventing electrical shorting between the inner and outer electrodes. Compared with a P(VDF-TrFE) film with a similar overall thickness, the idealized nanotube array has a theoretical capacitance that is 763 times larger due to the greatly enlarged contact area between the electrodes and the polymer dielectric. A capacitance that is 95 times larger has been demonstrated experimentally, thus indicating that such nanotube arrays are promising for realizing high density capacitance and high power dielectric energy storage.

Research on Battery Energy Storage System Based on User Side

NASA Astrophysics Data System (ADS)

Wang, Qian; Zhang, Yichi; Yun, Zejian; Wang, Xuguang; Zhang, Dong; Bian, Di

2018-01-01

This paper introduces the effect of user side energy storage on the user side and the network side, a battery energy storage system for the user side is designed. The main circuit topology of the battery energy storage system based on the user side is given, the structure is mainly composed of two parts: DC-DC two-way half bridge converter and DC-AC two-way converter, a control strategy combining battery charging and discharging characteristics is proposed to decouple the grid side and the energy storage side, and the block diagram of the charging and discharging control of the energy storage system is given. The simulation results show that the battery energy storage system of the user side can not only realize reactive power compensation of low-voltage distribution network, but also improve the power quality of the users.

Influence of Photobiomodulation Therapy on Gingivitis Induced by Multi-Bracket Appliances: A Split-Mouth Randomized Controlled Trial.

PubMed

Stein, Steffen; Schauseil, Michael; Hellak, Andreas; Korbmacher-Steiner, Heike; Braun, Andreas

2018-05-18

The objective of this split-mouth trial was to investigate the influence of photobiomodulation therapy (PBMT) on adjuvant treatment of gingivitis induced by multi-bracket appliances, after bracket debonding and professional tooth cleaning. Thirteen patients (mean age 16.15 years; standard deviation ±2.12 years) who had completed active orthodontic treatment with fixed orthodontic appliances in an orthodontic clinic were included on a randomized basis. At time point T0, after bracket debonding and professional tooth cleaning, the papilla bleeding index (PBI) and bleeding on probing (BOP) were assessed in the upper jaw by the blinded investigator (M.S.), who was not aware at any time of which quadrant received PBMT. The study was based on a patient-blinded split-mouth design. In each patient, PBMT was administered by a practitioner (S.S.) in one upper quadrant (wavelength: 660 nm; Power: 100 mW; Power density: 100 mW/cm 2 ; Energy density per application point = 2 J/cm 2 ; Energy per application point = 2 J; Total dose = 52 J/cm 2 ; Total energy = 52 J; Irradiation time: 26 × 20 sec), while the other upper quadrant received a simulated laser application with the laser system turned off. Randomized equal allocation of the sides was accomplished. The second PBI and BOP assessment followed 4-6 days after laser irradiation (T1) by M.S. No statistical differences were observed between the sides with regard to PBI and BOP values at T0 (p > 0.05). The PBI and BOP values decreased significantly between T0 and T1 on both sides (p < 0.05). At T1, the PBI and BOP values were significantly lower in the laser side in comparison with the control side (p < 0.05). On the basis of these results and study parameters, adjuvant PBMT is able to accelerate the healing process in patients with gingivitis induced by multi-bracket appliances.

Landscape assessment of side channel plugs and associated cumulative side channel attrition across a large river floodplain.

PubMed

Reinhold, Ann Marie; Poole, Geoffrey C; Bramblett, Robert G; Zale, Alexander V; Roberts, David W

2018-04-24

Determining the influences of anthropogenic perturbations on side channel dynamics in large rivers is important from both assessment and monitoring perspectives because side channels provide critical habitat to numerous aquatic species. Side channel extents are decreasing in large rivers worldwide. Although riprap and other linear structures have been shown to reduce side channel extents in large rivers, we hypothesized that small "anthropogenic plugs" (flow obstructions such as dikes or berms) across side channels modify whole-river geomorphology via accelerating side channel senescence. To test this hypothesis, we conducted a geospatial assessment, comparing digitized side channel areas from aerial photographs taken during the 1950s and 2001 along 512 km of the Yellowstone River floodplain. We identified longitudinal patterns of side channel recruitment (created/enlarged side channels) and side channel attrition (destroyed/senesced side channels) across n = 17 river sections within which channels were actively migrating. We related areal measures of recruitment and attrition to the density of anthropogenic side channel plugs across river sections. Consistent with our hypothesis, a positive spatial relationship existed between the density of anthropogenic plugs and side channel attrition, but no relationship existed between plug density and side channel recruitment. Our work highlights important linkages among side channel plugs and the persistence and restoration of side channels across floodplain landscapes. Specifically, management of small plugs represents a low-cost, high-benefit restoration opportunity to facilitate scouring flows in side channels to enable the persistence of these habitats over time.

X-ray Diffraction and Density Functional Theory Provide Insight into Vanadate Binding to Homohexameric Bromoperoxidase II and the Mechanism of Bromide Oxidation.

PubMed

Radlow, Madlen; Czjzek, Mirjam; Jeudy, Alexandra; Dabin, Jerome; Delage, Ludovic; Leblanc, Catherine; Hartung, Jens

2018-05-18

X-ray diffraction of native bromoperoxidase II (EC 1.11.1.18) from the brown alga Ascophyllum nodosum reveals at a resolution of 2.26 Å details of orthovanadate binding and homohexameric protein organization. Three dimers interwoven in contact regions and tightened by hydrogen-bond-clamped guanidinium stacks along with regularly aligned water molecules form the basic structure of the enyzme. Intra- and intermolecular disulfide bridges further stabilize the enzyme preventing altogether the protein from denaturing up to a temperature of 90 °C, as evident from dynamic light scattering and the on-gel ortho-dianisidine assay. Every monomer binds one equivalent of orthovanadate in a cavity formed from side chains of three histidines, two arginines, one lysine, serine, and tryptophan. Protein binding occurs primarily through hydrogen bridges and superimposed by Coulomb attraction according to thermochemical model on density functional level of theory (B3LYP/6-311++G**). The strongest attractor is the arginine side chain mimic N-methylguanidinium, enhancing in positive cooperative manner hydrogen bridges toward weaker acceptors, such as residues from lysine and serine. Activating hydrogen peroxide occurs in the thermochemical model by side-on binding in orthovanadium peroxoic acid, oxidizing bromide with virtually no activation energy to hydrogen bonded hypobromous acid.

Automated side-chain model building and sequence assignment by template matching.

PubMed

Terwilliger, Thomas C

2003-01-01

An algorithm is described for automated building of side chains in an electron-density map once a main-chain model is built and for alignment of the protein sequence to the map. The procedure is based on a comparison of electron density at the expected side-chain positions with electron-density templates. The templates are constructed from average amino-acid side-chain densities in 574 refined protein structures. For each contiguous segment of main chain, a matrix with entries corresponding to an estimate of the probability that each of the 20 amino acids is located at each position of the main-chain model is obtained. The probability that this segment corresponds to each possible alignment with the sequence of the protein is estimated using a Bayesian approach and high-confidence matches are kept. Once side-chain identities are determined, the most probable rotamer for each side chain is built into the model. The automated procedure has been implemented in the RESOLVE software. Combined with automated main-chain model building, the procedure produces a preliminary model suitable for refinement and extension by an experienced crystallographer.

Measurement of hydroxyapatite density and Knoop hardness in sound human enamel and a correlational analysis between them.

PubMed

He, Bing; Huang, Shengbin; Jing, Junjun; Hao, Yuqing

2010-02-01

The aim of this study was to measure the hydroxyapatite (HAP) density and Knoop hardness (KHN) of enamel slabs and to analyse the relationship between them. Twenty enamel slabs (10 lingual sides and 10 buccal sides) were prepared and scanned with micro-CT. Tomographic images of each slab from dental cusp to dentinoenamel junction (DEJ) were reconstructed. On these three-dimensional (3D) images, regions of interest (ROIs) were defined at an interval of 50 microm, and the HAP density for each ROI was calculated. Then the polished surfaces were indented from cusp to DEJ at intervals of 50 microm with a Knoop indenter. Finally, the data were analysed with one-way ANOVA, Student's t-test, and linear regression analysis. The HAP density and KHN decreased from the dental cusp to DEJ. Both HAP density and KHN in the outer-layer enamel were significantly higher than those in the middle- or inner-layer enamel (P<0.05). The HAP density showed no significant difference between the buccal and lingual sides for enamel in the outer, middle and inner layers, respectively (P>0.05). The KHN in the outer-layer enamel of the lingual sides was significantly lower than that of the buccal sides (P<0.05); there was no significant difference between the lingual and buccal sides in the middle or inner layer. Linear regression analysis revealed a linear relationship between the mean KHN and the mean HAP density (r=0.87). Both HAP density and KHN decrease simultaneously from dental cusp to DEJ, and the two properties are highly correlated. Copyright 2009 Elsevier Ltd. All rights reserved.

The Electronics and Data Acquisition System of the DarkSide Dark Matter Search

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

Agnes, P.; et al.

2014-12-09

It is generally inferred from astronomical measurements that Dark Matter (DM) comprises approximately 27\\% of the energy-density of the universe. If DM is a subatomic particle, a possible candidate is a Weakly Interacting Massive Particle (WIMP), and the DarkSide-50 (DS) experiment is a direct search for evidence of WIMP-nuclear collisions. DS is located underground at the Laboratori Nazionali del Gran Sasso (LNGS) in Italy, and consists of three active, embedded components; an outer water veto (CTF), a liquid scintillator veto (LSV), and a liquid argon (LAr) time projection chamber (TPC). This paper describes the data acquisition and electronic systems ofmore » the DS detectors, designed to detect the residual ionization from such collisions.« less

Forward Λ production and nuclear stopping power in d+Au collisions at sNN=200 GeV

NASA Astrophysics Data System (ADS)

Abelev, B. I.; Aggarwal, M. M.; Ahammed, Z.; Anderson, B. D.; Arkhipkin, D.; Averichev, G. S.; Bai, Y.; Balewski, J.; Barannikova, O.; Barnby, L. S.; Baudot, J.; Baumgart, S.; Belaga, V. V.; Bellingeri-Laurikainen, A.; Bellwied, R.; Benedosso, F.; Betts, R. R.; Bhardwaj, S.; Bhasin, A.; Bhati, A. K.; Bichsel, H.; Bielcik, J.; Bielcikova, J.; Bland, L. C.; Blyth, S.-L.; Bombara, M.; Bonner, B. E.; Botje, M.; Bouchet, J.; Brandin, A. V.; Bravar, A.; Burton, T. P.; Bystersky, M.; Cai, X. Z.; Caines, H.; Sánchez, M. Calderón De La Barca; Callner, J.; Catu, O.; Cebra, D.; Cervantes, M. C.; Chajecki, Z.; Chaloupka, P.; Chattopadhyay, S.; Chen, H. F.; Chen, J. H.; Chen, J. Y.; Cheng, J.; Cherney, M.; Chikanian, A.; Christie, W.; Chung, S. U.; Clarke, R. F.; Codrington, M. J. M.; Coffin, J. P.; Cormier, T. M.; Cosentino, M. R.; Cramer, J. G.; Crawford, H. J.; Das, D.; Dash, S.; Daugherity, M.; Moura, M. M. De; Dedovich, T. G.; Dephillips, M.; Derevschikov, A. A.; Didenko, L.; Dietel, T.; Djawotho, P.; Dogra, S. M.; Dong, X.; Drachenberg, J. L.; Draper, J. E.; Du, F.; Dunin, V. B.; Dunlop, J. C.; Mazumdar, M. R. Dutta; Eckardt, V.; Edwards, W. R.; Efimov, L. G.; Emelianov, V.; Engelage, J.; Eppley, G.; Erazmus, B.; Estienne, M.; Fachini, P.; Fatemi, R.; Fedorisin, J.; Feng, A.; Filip, P.; Finch, E.; Fine, V.; Fisyak, Y.; Fu, J.; Gagliardi, C. A.; Gaillard, L.; Ganti, M. S.; Garcia-Solis, E.; Ghazikhanian, V.; Ghosh, P.; Gorbunov, Y. N.; Gos, H.; Grebenyuk, O.; Grosnick, D.; Grube, B.; Guertin, S. M.; Guimaraes, K. S. F. F.; Gupta, N.; Haag, B.; Hallman, T. J.; Hamed, A.; Harris, J. W.; He, W.; Heinz, M.; Henry, T. W.; Heppelmann, S.; Hippolyte, B.; Hirsch, A.; Hjort, E.; Hoffman, A. M.; Hoffmann, G. W.; Hofman, D. J.; Hollis, R. S.; Horner, M. J.; Huang, H. Z.; Hughes, E. W.; Humanic, T. J.; Igo, G.; Iordanova, A.; Jacobs, P.; Jacobs, W. W.; Jakl, P.; Jia, F.; Jones, P. G.; Judd, E. G.; Kabana, S.; Kang, K.; Kapitan, J.; Kaplan, M.; Keane, D.; Kechechyan, A.; Kettler, D.; Khodyrev, V. Yu.; Kiryluk, J.; Kisiel, A.; Kislov, E. M.; Klein, S. R.; Knospe, A. G.; Kocoloski, A.; Koetke, D. D.; Kollegger, T.; Kopytine, M.; Kotchenda, L.; Kouchpil, V.; Kowalik, K. L.; Kravtsov, P.; Kravtsov, V. I.; Krueger, K.; Kuhn, C.; Kulikov, A. I.; Kumar, A.; Kurnadi, P.; Kuznetsov, A. A.; Lamont, M. A. C.; Landgraf, J. M.; Lange, S.; Lapointe, S.; Laue, F.; Lauret, J.; Lebedev, A.; Lednicky, R.; Lee, C.-H.; Lehocka, S.; Levine, M. J.; Li, C.; Li, Q.; Li, Y.; Lin, G.; Lin, X.; Lindenbaum, S. J.; Lisa, M. A.; Liu, F.; Liu, H.; Liu, J.; Liu, L.; Ljubicic, T.; Llope, W. J.; Longacre, R. S.; Love, W. A.; Lu, Y.; Ludlam, T.; Lynn, D.; Ma, G. L.; Ma, J. G.; Ma, Y. G.; Mahapatra, D. P.; Majka, R.; Mangotra, L. K.; Manweiler, R.; Margetis, S.; Markert, C.; Martin, L.; Matis, H. S.; Matulenko, Yu. A.; McClain, C. J.; McShane, T. S.; Melnick, Yu.; Meschanin, A.; Millane, J.; Miller, M. L.; Minaev, N. G.; Mioduszewski, S.; Mischke, A.; Mitchell, J.; Mohanty, B.; Morozov, D. A.; Munhoz, M. G.; Nandi, B. K.; Nattrass, C.; Nayak, T. K.; Nelson, J. M.; Nepali, C.; Netrakanti, P. K.; Nogach, L. V.; Nurushev, S. B.; Odyniec, G.; Ogawa, A.; Okorokov, V.; Oldenburg, M.; Olson, D.; Pachr, M.; Pal, S. K.; Panebratsev, Y.; Pavlinov, A. I.; Pawlak, T.; Peitzmann, T.; Perevoztchikov, V.; Perkins, C.; Peryt, W.; Phatak, S. C.; Planinic, M.; Pluta, J.; Poljak, N.; Porile, N.; Poskanzer, A. M.; Potekhin, M.; Potrebenikova, E.; Potukuchi, B. V. K. S.; Prindle, D.; Pruneau, C.; Pruthi, N. K.; Putschke, J.; Qattan, I. A.; Raniwala, R.; Raniwala, S.; Ray, R. L.; Relyea, D.; Ridiger, A.; Ritter, H. G.; Roberts, J. B.; Rogachevskiy, O. V.; Romero, J. L.; Rose, A.; Roy, C.; Ruan, L.; Russcher, M. J.; Sahoo, R.; Sakrejda, I.; Sakuma, T.; Salur, S.; Sandweiss, J.; Sarsour, M.; Sazhin, P. S.; Schambach, J.; Scharenberg, R. P.; Schmitz, N.; Seger, J.; Selyuzhenkov, I.; Seyboth, P.; Shabetai, A.; Shahaliev, E.; Shao, M.; Sharma, M.; Shen, W. Q.; Shimanskiy, S. S.; Sichtermann, E. P.; Simon, F.; Singaraju, R. N.; Smirnov, N.; Snellings, R.; Sorensen, P.; Sowinski, J.; Speltz, J.; Spinka, H. M.; Srivastava, B.; Stadnik, A.; Stanislaus, T. D. S.; Staszak, D.; Stock, R.; Strikhanov, M.; Stringfellow, B.; Suaide, A. A. P.; Suarez, M. C.; Subba, N. L.; Sumbera, M.; Sun, X. M.; Sun, Z.; Surrow, B.; Symons, T. J. M.; Toledo, A. Szanto De; Takahashi, J.; Tang, A. H.; Tarnowsky, T.; Thomas, J. H.; Timmins, A. R.; Timoshenko, S.; Tokarev, M.; Trainor, T. A.; Trentalange, S.; Tribble, R. E.; Tsai, O. D.; Ulery, J.; Ullrich, T.; Underwood, D. G.; Buren, G. Van; Kolk, N. Van Der; Leeuwen, M. Van; Molen, A. M. Vander; Varma, R.; Vasilevski, I. M.; Vasiliev, A. N.; Vernet, R.; Vigdor, S. E.; Viyogi, Y. P.; Vokal, S.; Voloshin, S. A.; Wada, M.; Waggoner, W. T.; Wang, F.; Wang, G.; Wang, J. S.; Wang, X. L.; Wang, Y.; Webb, J. C.; Westfall, G. D.; , C. Whitten, Jr.; Wieman, H.; Wissink, S. W.; Witt, R.; Wu, J.; Wu, Y.; Xu, N.; Xu, Q. H.; Xu, Z.; Yepes, P.; Yoo, I.-K.; Yue, Q.; Yurevich, V. I.; Zawisza, M.; Zhan, W.; Zhang, H.; Zhang, W. M.; Zhang, Y.; Zhang, Z. P.; Zhao, Y.; Zhong, C.; Zhou, J.; Zoulkarneev, R.; Zoulkarneeva, Y.; Zubarev, A. N.; Zuo, J. X.

2007-12-01

We report the measurement of Λ and Λ¯ yields and inverse slope parameters in d+Au collisions at sNN=200 GeV at forward and backward rapidities (y=±2.75), using data from the STAR forward time projection chambers. The contributions of different processes to baryon transport and particle production are probed exploiting the inherent asymmetry of the d+Au system. Comparisons to model calculations show that baryon transport on the deuteron side is consistent with multiple collisions of the deuteron nucleons with gold participants. On the gold side, HIJING-based models without a hadronic rescattering phase do not describe the measured particle yields, while models that include target remnants or hadronic rescattering do. The multichain model can provide a good description of the net baryon density in d+Au collisions at energies currently available at the BNL Relativistic Heavy Ion Collider, and the derived parameters of the model agree with those from nuclear collisions at lower energies.

Landscape assessment of side channel plugs and associated cumulative side channel attrition across a large river floodplain

USGS Publications Warehouse

Reinhold, Ann Marie; Poole, Geoffrey C.; Bramblett, Robert G.; Zale, Alexander V.; Roberts, David W.

2018-01-01

Determining the influences of anthropogenic perturbations on side channel dynamics in large rivers is important from both assessment and monitoring perspectives because side channels provide critical habitat to numerous aquatic species. Side channel extents are decreasing in large rivers worldwide. Although riprap and other linear structures have been shown to reduce side channel extents in large rivers, we hypothesized that small “anthropogenic plugs” (flow obstructions such as dikes or berms) across side channels modify whole-river geomorphology via accelerating side channel senescence. To test this hypothesis, we conducted a geospatial assessment, comparing digitized side channel areas from aerial photographs taken during the 1950s and 2001 along 512 km of the Yellowstone River floodplain. We identified longitudinal patterns of side channel recruitment (created/enlarged side channels) and side channel attrition (destroyed/senesced side channels) across n = 17 river sections within which channels were actively migrating. We related areal measures of recruitment and attrition to the density of anthropogenic side channel plugs across river sections. Consistent with our hypothesis, a positive spatial relationship existed between the density of anthropogenic plugs and side channel attrition, but no relationship existed between plug density and side channel recruitment. Our work highlights important linkages among side channel plugs and the persistence and restoration of side channels across floodplain landscapes. Specifically, management of small plugs represents a low-cost, high-benefit restoration opportunity to facilitate scouring flows in side channels to enable the persistence of these habitats over time.

Tibial component coverage based on bone mineral density of the cut tibial surface during unicompartmental knee arthroplasty: clinical relevance of the prevention of tibial component subsidence.

PubMed

Lee, Yong Seuk; Yun, Ji Young; Lee, Beom Koo

2014-01-01

An optimally implanted tibial component during unicompartmental knee arthroplasty would be flush with all edges of the cut tibial surface. However, this is often not possible, partly because the tibial component may not be an ideal shape or because the ideal component size may not be available. In such situations, surgeons need to decide between component overhang and underhang and as to which sites must be covered and which sites could be undercovered. The objectives of this study were to evaluate the bone mineral density of the cut surface of the proximal tibia around the cortical rim and to compare the bone mineral density according to the inclusion of the cortex and the site-specific matched evaluation. One hundred and fifty consecutive patients (100 men and 50 women) were enrolled in this study. A quantitative computed tomography was used to determine the bone density of the cut tibial surface. Medial and lateral compartments were divided into anterior, middle, and posterior regions, and these three regions were further subdivided into two regions according to containment of cortex. The site-specific matched comparison (medial vs. lateral) of bone mineral density was performed. In medial sides, the mid-region, including the cortex, showed the highest bone mineral density in male and female patients. The posterior region showed the lowest bone mineral density in male patients, and the anterior and posterior regions showed the lowest bone mineral density in female patients. Regions including cortex showed higher bone mineral density than pure cancellous regions in medial sides. In lateral sides, posterior regions including cortex showed highest bone mineral density with statistical significance in both male and female patients. The anterior region showed the lowest bone mineral density in both male and female patients. The mid-region of the medial side and the posterior region of the lateral side are relatively safe without cortical coverage when the component is not flush with all edges of the tibia. Cortical coverage is strongly recommended for the prevention of subsidence of the tibial component in the posterior region of the medial side, and in the anterior region of the lateral side.

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

PubMed

Lara, A; Riquelme, M; Vöhringer-Martinez, E

2018-05-11

Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model are in good agreement with the experimental values. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

A system shift in tidal choking due to the construction of Yangshan Harbour, Shanghai, China

NASA Astrophysics Data System (ADS)

Guo, Wenyun; Wang, Xiao Hua; Ding, Pingxing; Ge, Jianzhong; Song, Dehai

2018-06-01

Tidal choking is a geometric feature caused by a narrowed channel. Construction of the Yangshan Harbour, Shanghai, China obstructed three key channels and intensively changed the local geometry and topography. In this study nine numerical experiments based on the Finite-Volume Community Ocean Model are conducted to study the project's influence on tidal characteristics. Results show that stronger tidal choking happened at the East Entrance after project, mainly due to the jet induced water-level drop forced by Bernoulli law and the longer and narrower geometry. The stronger tidal choking forces a faster flow and larger tidal energy flux at the choked channel while reducing the tidal amplitude in the Inner Harbour Area (IHA). The scouring on this channel reduces the choking effect but further enlarges tidal energy flux. Moreover, damming the channels decrease the tidal amplitude at the lee side of tidal propagating direction while increasing the amplitude on the stoss side. The dams also decrease the tidal current on both sides, and meanwhile develop two patches with stronger current aside the dam. The project induced changes in tidal characteristics are complex in space, and perturbations in bathymetry increase this complexity. Yangshan Harbour's construction induces little changes in the total tidal energy density in the IHA, but induces obvious changes in the spatial distribution of tidal energy. Although this study is site-specific, the findings may be applicable to tidal dynamics in land reclamation close to open seas, such as the dramatic reclamation of islands in the South China Sea.

The electronic and optical properties of Cs adsorbed GaAs nanowires via first-principles study

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu; Lu, Feifei

2018-07-01

In this study, we investigate the Cs adsorption mechanism on (110) surface of zinc-blende GaAs nanowire. The adsorption energy, work function, dipole moment, geometric structure, Mulliken charge distribution, charge transfer index, band structures, density of state and optical properties of Cs adsorption structures are calculated utilizing first-principles method based on density function theory. Total-energy calculations show that all the adsorption energies are negative, indicating that Cs adsorption process is exothermic and Cs covered GaAs nanowires are stable. The work function of nanowire surface has an obvious decrease after Cs adsorption. Besides, the ionization of nanowire surface is enhanced as well. More importantly, Cs adsorption contributes to a lower side shift of bands near Fermi level, and the corresponding band gap disappears. Additionally, the absorption peak and energy loss function after Cs adsorption are far higher than those before adsorption, implying better light absorption characteristic of nanowire surface after Cs adsorption. These theoretical calculations can directly guide the Cs activation experiment for negative electron affinity GaAs nanowire, and also lay a foundation for the further study of Cs/O co-adsorption on the nanowire surface.

Elasto-Aerodynamics-Driven Triboelectric Nanogenerator for Scavenging Air-Flow Energy.

PubMed

Wang, Shuhua; Mu, Xiaojing; Wang, Xue; Gu, Alex Yuandong; Wang, Zhong Lin; Yang, Ya

2015-10-27

Efficient scavenging the kinetic energy from air-flow represents a promising approach for obtaining clean, sustainable electricity. Here, we report an elasto-aerodynamics-driven triboelectric nanogenerator (TENG) based on contact electrification. The reported TENG consists of a Kapton film with two Cu electrodes at each side, fixed on two ends in an acrylic fluid channel. The relationship between the TENG output power density and its fluid channel dimensions is systematically studied. TENG with a fluid channel size of 125 × 10 × 1.6 mm(3) delivers the maximum output power density of about 9 kW/m(3) under a loading resistance of 2.3 MΩ. Aero-elastic flutter effect explains the air-flow induced vibration of Kapton film well. The output power scales nearly linearly with parallel wiring of multiple TENGs. Connecting 10 TENGs in parallel gives an output power of 25 mW, which allows direct powering of a globe light. The TENG is also utilized to scavenge human breath induced air-flow energy to sustainably power a human body temperature sensor.

Effect of metal in M 3(btc) 2 and M 2(dobdc) MOFs for O 2/N 2 separations: A combined density functional theory and experimental study

DOE PAGES

Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; ...

2015-03-02

Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M 2(dobdc) and M 3(btc) 2. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements.more » A periodic trend in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.« less

Microstructure Characterization of Fiber Laser Welds of S690QL High-Strength Steels

NASA Astrophysics Data System (ADS)

Li, Baoming; Xu, Peiquan; Lu, Fenggui; Gong, Hongying; Cui, Haichao; Liu, Chuangen

2018-02-01

The use of fiber laser welding to join S690QL steels has attracted interest in the field of construction and assembly. Herein, 13-mm-thick S690QL welded joints were obtained without filler materials using the fiber laser. The as-welded microstructures and the impact energies of the joints were characterized and measured using electron microscopy in conjunction with high-resolution transmission electron images, X-ray diffraction, and impact tests. The results indicated that a single-sided welding technique could be used to join S690QL steels up to a thickness of 12 mm (fail to fuse the joint in the root) when the laser power is equal to 12 kW (scan speed 1 m/min). Double-side welding technique allows better weld penetration and better control of heat distribution. Observation of the samples showed that the fusion zone exhibited bainitic and martensitic microstructures with increased amounts of martensites (Ms) compared with the base materials. Also, the grains in the fusion zone increased in coarseness as the heat input was increased. The fusion zone exhibited increased hardness (397 HV0.2) while exhibiting a simultaneous decrease in the impact toughness. The maximum impact energy value of 26 J was obtained from the single-side-welded sample, which is greater than those obtained from the double-side-welded samples (maximum of 18 J). Many more dislocations and plastic deformations were found in the fusion zone than the heat-affected zone in the joint, which hardened the joints and lowered the impact toughness. The microstructures characterized by FTEM-energy-dispersive X-ray spectrometer also exhibited laths of M, as well as stacking faults and dislocations featuring high-density, interfacial structure ledges that occur between the high-angle grain boundaries and the M and bainite.

Binding Preferences of Amino Acids for Gold Nanoparticles: A Molecular Simulation Study.

PubMed

Shao, Qing; Hall, Carol K

2016-08-09

A better understanding of the binding preference of amino acids for gold nanoparticles of different diameters could aid in the design of peptides that bind specifically to nanoparticles of a given diameter. Here we identify the binding preference of 19 natural amino acids for three gold nanoparticles with diameters of 1.0, 2.0, and 4.0 nm, and investigate the mechanisms that govern these preferences. We calculate potentials of mean force between 36 entities (19 amino acids and 17 side chains) and the three gold nanoparticles in explicit water using well-tempered metadynamics simulations. Comparing these potentials of mean force determines the amino acids' nanoparticle binding preferences and if these preferences are controlled by the backbone, the side chain, or both. Twelve amino acids prefer to bind to the 4.0 nm gold nanoparticle, and seven prefer to bind to the 2.0 nm one. We also use atomistic molecular dynamics simulations to investigate how water molecules near the nanoparticle influence the binding of the amino acids. The solvation shells of the larger nanoparticles have higher water densities than those of the smaller nanoparticles while the orientation distributions of the water molecules in the shells of all three nanoparticles are similar. The nanoparticle preferences of the amino acids depend on whether their binding free energy is determined mainly by their ability to replace or to reorient water molecules in the nanoparticle solvation shell. The amino acids whose binding free energy depends mainly on the replacement of water molecules are likely to prefer to bind to the largest nanoparticle and tend to have relatively simple side chain structures. Those whose binding free energy depends mainly on their ability to reorient water molecules prefer a smaller nanoparticle and tend to have more complex side chain structures.

Evolution of Kelvin-Helmholtz instability at Venus in the presence of the parallel magnetic field

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

Lu, H. Y.; Key Laboratory of Planetary Sciences, Chinese Academy of Sciences, Nanjing 210008; Cao, J. B.

2015-06-15

Two-dimensional MHD simulations were performed to study the evolution of the Kelvin-Helmholtz (KH) instability at the Venusian ionopause in response to the strong flow shear in presence of the in-plane magnetic field parallel to the flow direction. The physical behavior of the KH instability as well as the triggering and occurrence conditions for highly rolled-up vortices are characterized through several physical parameters, including Alfvén Mach number on the upper side of the layer, the density ratio, and the ratio of parallel magnetic fields between two sides of the layer. Using these parameters, the simulations show that both the high densitymore » ratio and the parallel magnetic field component across the boundary layer play a role of stabilizing the instability. In the high density ratio case, the amount of total magnetic energy in the final quasi-steady status is much more than that in the initial status, which is clearly different from the case with low density ratio. We particularly investigate the nonlinear development of the case that has a high density ratio and uniform magnetic field. Before the instability saturation, a single magnetic island is formed and evolves into two quasi-steady islands in the non-linear phase. A quasi-steady pattern eventually forms and is embedded within a uniform magnetic field and a broadened boundary layer. The estimation of loss rates of ions from Venus indicates that the stabilizing effect of the parallel magnetic field component on the KH instability becomes strong in the case of high density ratio.« less

The limits of the nuclear landscape explored by the relativistic continuum Hartree–Bogoliubov theory

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

Xia, X. W.; Lim, Y.; Zhao, P. W.

The ground-state properties of nuclei with 8more » $$\\leqslant$$ Z $$\\leqslant$$ 120 from the proton drip line to the neutron drip line have been investigated using the relativistic continuum Hartree-Bogoliubov (RCHB) theory with the relativistic density functional PC-PK1. With the effects of the continuum included, there are totally 9035 nuclei predicted to be bound, which largely extends the existing nuclear landscapes predicted with other methods. The calculated binding energies, separation energies, neutron and proton Fermi surfaces, root-mean-square (rms) radii of neutron, proton, matter, and charge distributions, ground-state spins and parities are tabulated. The extension of the nuclear landscape obtained with RCHB is discussed in detail, in particular for the neutron-rich side, in comparison with the relativistic mean field calculations without pairing correlations and also other predicted landscapes. Here, it is found that the coupling between the bound states and the continuum due to the pairing correlations plays an essential role in extending the nuclear landscape. The systematics of the separation energies, radii, densities, potentials and pairing energies of the RCHB calculations are also discussed. In addition, the α-decay energies and proton emitters based on the RCHB calculations are investigated.« less

The limits of the nuclear landscape explored by the relativistic continuum Hartree–Bogoliubov theory

DOE PAGES

Xia, X. W.; Lim, Y.; Zhao, P. W.; ...

2017-11-01

The ground-state properties of nuclei with 8more » $$\\leqslant$$ Z $$\\leqslant$$ 120 from the proton drip line to the neutron drip line have been investigated using the relativistic continuum Hartree-Bogoliubov (RCHB) theory with the relativistic density functional PC-PK1. With the effects of the continuum included, there are totally 9035 nuclei predicted to be bound, which largely extends the existing nuclear landscapes predicted with other methods. The calculated binding energies, separation energies, neutron and proton Fermi surfaces, root-mean-square (rms) radii of neutron, proton, matter, and charge distributions, ground-state spins and parities are tabulated. The extension of the nuclear landscape obtained with RCHB is discussed in detail, in particular for the neutron-rich side, in comparison with the relativistic mean field calculations without pairing correlations and also other predicted landscapes. Here, it is found that the coupling between the bound states and the continuum due to the pairing correlations plays an essential role in extending the nuclear landscape. The systematics of the separation energies, radii, densities, potentials and pairing energies of the RCHB calculations are also discussed. In addition, the α-decay energies and proton emitters based on the RCHB calculations are investigated.« less

Association between amputation, arthritis and osteopenia in British male war veterans with major lower limb amputations.

PubMed

Kulkarni, J; Adams, J; Thomas, E; Silman, A

1998-08-01

To investigate the association between amputation, osteoarthritis and osteopenia in male war veterans with major lower limb amputations. Specific questions were to determine whether lower limb amputees following trauma are at subsequent risk of developing osteoarthritis (OA) and osteoporosis of the hip on both the amputated and nonamputated sides. Retrospective cohort study in British Male Second World War veterans with major unilateral lower limb amputations. Seventy-five male Second World War veterans with major lower limb amputations known to be alive were invited to participate from a subregional rehabilitation centre. After exclusions, 44 agreed to attend for examination and radiological screening. The presence of hip OA was determined from a single anterior posterior pelvic X-ray using two approaches: minimum joint space and the Kellgren and Lawrence (K&L) scoring system. Bone mineral density (BMD) was measured by a dual energy X-ray absorptiometry (DXA) scan and prosthetic rehabilitation outcome measures were recorded. Twenty-seven (61%) hips on the amputated side and 10 (23%) on the nonamputated side were positive for OA (based on Kellgren and Lawrence grade of >2). Using a minimum joint space threshold of below 2.5 mm, 24 (55%) hips on the amputation side and 8 (18%) on the nonamputated side were also positive for OA. There was a threefold increased risk of OA for those with above-knee compared to a below-knee amputation. By contrast, from published general population surveys only 4 (11%) cases of hip OA would have been expected on both the amputated and nonamputated hips. There was a significant decrease in femoral neck BMD in the amputated side (p <0.0001) and significantly lower BMD in above-knee amputees than in below-knee amputees (p = 0.0027) as compared to normal age- and sex-matched population. Male war veterans with unilateral major lower limb amputations develop significantly more osteoarthritis of the hip than expected on both ipsi- and contralateral sides. Amputation was also associated with loss of bone density. Above-knee amputees develop significantly more hip osteoarthritis and osteopenia of greater severity in the amputated side than below-knee amputees.

Highly robust thin-film composite pressure retarded osmosis (PRO) hollow fiber membranes with high power densities for renewable salinity-gradient energy generation.

PubMed

Han, Gang; Wang, Peng; Chung, Tai-Shung

2013-07-16

The practical application of pressure retarded osmosis (PRO) technology for renewable blue energy (i.e., osmotic power generation) from salinity gradient is being hindered by the absence of effective membranes. Compared to flat-sheet membranes, membranes with a hollow fiber configuration are of great interest due to their high packing density and spacer-free module fabrication. However, the development of PRO hollow fiber membranes is still in its infancy. This study aims to open up new perspectives and design strategies to molecularly construct highly robust thin film composite (TFC) PRO hollow fiber membranes with high power densities. The newly developed TFC PRO membranes consist of a selective polyamide skin formed on the lumen side of well-constructed Matrimid hollow fiber supports via interfacial polymerization. For the first time, laboratory PRO power generation tests demonstrate that the newly developed PRO hollow fiber membranes can withstand trans-membrane pressures up to 16 bar and exhibit a peak power density as high as 14 W/m(2) using seawater brine (1.0 M NaCl) as the draw solution and deionized water as the feed. We believe that the developed TFC PRO hollow fiber membranes have great potential for osmotic power harvesting.

Capping Parallel β-Sheets of Acetyl(Ala)6NH2 with an Acetyl(Ala)5ProNH2 Can Arrest the Growth of the Sheet, Suggesting a Potential for Curtailing Amyloid Growth. An ONIOM and Density Functional Theory Study

PubMed Central

2015-01-01

We present ONIOM calculations using B3LYP/d95(d,p) as the high level and AM1 as the medium level on parallel β-sheets containing four strands of Ac-AAAAAA-NH2 capped with either Ac-AAPAAA-NH2 or Ac-AAAPAA-NH2. Because Pro can form H-bonds from only one side of the peptide linkage (that containing the C=O H-bond acceptor), only one of the two Pro-containing strands can favorably add to the sheet on each side. Surprisingly, when the sheet is capped with AAPAAA-NH2 at one edge, the interaction between the cap and sheet is slightly more stabilizing than that of another all Ala strand. Breaking down the interaction enthalpies into H-bonding and distortion energies shows the favorable interaction to be due to lower distortion energies in both the strand and the four-stranded sheet. Because another strand would be inhibited for attachment to the other side of the capping (Pro-containing) strand, we suggest the possible use of Pro residues in peptides designed to arrest the growth of many amyloids. PMID:24422496

Submesoscale-selective compensation of fronts in a salinity-stratified ocean.

PubMed

Spiro Jaeger, Gualtiero; Mahadevan, Amala

2018-02-01

Salinity, rather than temperature, is the leading influence on density in some regions of the world's upper oceans. In the Bay of Bengal, heavy monsoonal rains and runoff generate strong salinity gradients that define density fronts and stratification in the upper ~50 m. Ship-based observations made in winter reveal that fronts exist over a wide range of length scales, but at O(1)-km scales, horizontal salinity gradients are compensated by temperature to alleviate about half the cross-front density gradient. Using a process study ocean model, we show that scale-selective compensation occurs because of surface cooling. Submesoscale instabilities cause density fronts to slump, enhancing stratification along-front. Specifically for salinity fronts, the surface mixed layer (SML) shoals on the less saline side, correlating sea surface salinity (SSS) with SML depth at O(1)-km scales. When losing heat to the atmosphere, the shallower and less saline SML experiences a larger drop in temperature compared to the adjacent deeper SML on the salty side of the front, thus correlating sea surface temperature (SST) with SSS at the submesoscale. This compensation of submesoscale fronts can diminish their strength and thwart the forward cascade of energy to smaller scales. During winter, salinity fronts that are dynamically submesoscale experience larger temperature drops, appearing in satellite-derived SST as cold filaments. In freshwater-influenced regions, cold filaments can mark surface-trapped layers insulated from deeper nutrient-rich waters, unlike in other regions, where they indicate upwelling of nutrient-rich water and enhanced surface biological productivity.

Recombination dynamics in In{sub x}Ga{sub 1−x}N quantum wells—Contribution of excited subband recombination to carrier leakage

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

Schulz, T.; Markurt, T.; Albrecht, M.

2014-11-03

The recombination dynamics of In{sub x}Ga{sub 1−x}N single quantum wells are investigated. By comparing the photoluminescence (PL) decay spectra with simulated emission spectra obtained by a Schrödinger-Poisson approach, we give evidence that recombination from higher subbands contributes the emission of the quantum well at high excitation densities. This recombination path appears as a shoulder on the high energy side of the spectrum at high charge carrier densities and exhibits decay in the range of ps. Due to the lower confinement of the excited subband states, a distinct proportion of the probability density function lies outside the quantum well, thus contributingmore » to charge carrier loss. By estimating the current density in our time resolved PL experiments, we show that the onset of this loss mechanism occurs in the droop relevant regime above 20 A/cm{sup 2}.« less

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.

PubMed

Cheng, Jun; Sulpizi, Marialore; Sprik, Michiel

2009-10-21

The density functional theory based molecular dynamics (DFTMD) method for the computation of redox free energies presented in previous publications and the more recent modification for computation of acidity constants are reviewed. The method uses a half reaction scheme based on reversible insertion/removal of electrons and protons. The proton insertion is assisted by restraining potentials acting as chaperones. The procedure for relating the calculated deprotonation free energies to Brønsted acidities (pK(a)) and the oxidation free energies to electrode potentials with respect to the normal hydrogen electrode is discussed in some detail. The method is validated in an application to the reduction of aqueous 1,4-benzoquinone. The conversion of hydroquinone to quinone can take place via a number of alternative pathways consisting of combinations of acid dissociations, oxidations, or dehydrogenations. The free energy changes of all elementary steps (ten in total) are computed. The accuracy of the calculations is assessed by comparing the energies of different pathways for the same reaction (Hess's law) and by comparison to experiment. This two-sided test enables us to separate the errors related with the restrictions on length and time scales accessible to DFTMD from the errors introduced by the DFT approximation. It is found that the DFT approximation is the main source of error for oxidation free energies.

Spatial variations of the local density of states modified by CDWs in 1 T- TaS2- xSex

NASA Astrophysics Data System (ADS)

Hasegawa, T.; Yamaguchi, W.; Kim, J.-J.; Wei, W.; Nantoh, M.; Ikuta, H.; Kitazawa, K.; Manivannan, A.; Fujishima, A.; Uchinokura, K.

1994-07-01

Spatial variations of the local density of states (LDOS) near the Fermi level have been observed on the layered dichalcogenides 1 T- TaS2- xSex ( x = 0, 0.2, 2) for the first time. The tunneling spectra on the cleaved surfaces were measured by atomic-site tunneling (AST) spectroscopy technique at room temperature. In 1T-TaS 2, the LDOS was substantially different among the three inequivalent Ta atomic sites induced by the CDW formation. However, the surface electronic structure became homogeneous, as the Se content was increased. By substituting Se for S, the minimum position of the LDOS was systematically shifted to a higher energy side above the Fermi level.

Pulsed polarimetry progress on the LANL MSX magnetized shock experiment

NASA Astrophysics Data System (ADS)

Smith, R. J.; Intrator, T. P.; Weber, T. E.; Hutchinson, T. M.; Boguski, J. C.

2013-10-01

The UW pulsed polarimeter is a Lidar Thomson scattering diagnostic that can also provide measurements of the internal distribution of B| | as well as ne and Te for Magnetized High Energy Density targets with cm resolution. Scattering has now been observed in MSX and mirror issues that interrupted the last campaign have been corrected. Subsidiary diagnostics are being developed along side to aid in calibration. Fiber optic pulsed polarimetry is also being explored as both measurements can be performed simultaneously with the one instrument. The fiber sensing would allow measurements of modest fields using an internal cladded fiber. Progress in these directions will be presented. This work is supported by DOE Office of Fusion Energy Sciences.

Guaiacol hydrodeoxygenation mechanism on Pt(111): insights from density functional theory and linear free energy relations.

PubMed

Lee, Kyungtae; Gu, Geun Ho; Mullen, Charles A; Boateng, Akwasi A; Vlachos, Dionisios G

2015-01-01

Density functional theory is used to study the adsorption of guaiacol and its initial hydrodeoxygenation (HDO) reactions on Pt(111). Previous Brønsted-Evans-Polanyi (BEP) correlations for small open-chain molecules are inadequate in estimating the reaction barriers of phenolic compounds except for the side group (methoxy) carbon-dehydrogenation. New BEP relations are established using a select group of phenolic compounds. These relations are applied to construct a potential-energy surface of guaiacol-HDO to catechol. Analysis shows that catechol is mainly produced via dehydrogenation of the methoxy functional group followed by the CHx (x<3) removal of the functional group and hydrogenation of the ring carbon, in contrast to a hypothesis of a direct demethylation path. Dehydroxylation and demethoxylation are slow, implying that phenol is likely produced from catechol but not through its direct dehydroxylation followed by aromatic carbon-ring hydrogenation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cosmic selection rule for the glueball dark matter relic density

NASA Astrophysics Data System (ADS)

Soni, Amarjit; Xiao, Huangyu; Zhang, Yue

2017-10-01

We point out a unique mechanism to produce the relic abundance for the glueball dark matter from a gauged SU (N )d hidden sector which is bridged to the standard model sector through heavy vectorlike quarks colored under gauge interactions from both sides. A necessary ingredient of our assumption is that the vectorlike quarks, produced either thermally or nonthermally, are abundant enough to dominate the universe for some time in the early universe. They later undergo dark color confinement and form unstable vectorlike-quarkonium states which annihilate decay and reheat the visible and dark sectors. The ratio of entropy dumped into two sectors and the final energy budget in the dark glueballs is only determined by low energy parameters, including the intrinsic scale of the dark SU (N )d , Λd, and number of dark colors, Nd, but depend weakly on parameters in the ultraviolet such as the vectorlike quark mass or the initial condition. We call this a cosmic selection rule for the glueball dark matter relic density.

Effect of long-term impact-loading on mass, size, and estimated strength of humerus and radius of female racquet-sports players: a peripheral quantitative computed tomography study between young and old starters and controls.

PubMed

Kontulainen, Saija; Sievänen, Harri; Kannus, Pekka; Pasanen, Matti; Vuori, Ilkka

2003-02-01

Bone characteristics of the humeral shaft and distal radius were measured from 64 female tennis and squash players and their 27 age-, height-, and weight-matched controls with peripheral quantitative tomography (pQCT) and dual energy X-ray absorptiometry (DXA). The players were divided into two groups according to the starting age of their tennis or squash training (either before or after menarche) to examine the possible differences in the loading-induced changes in bone structure and volumetric density. The following pQCT variables were used: bone mineral content, total cross-sectional area of bone (TotA), cross-sectional area of the marrow cavity (CavA) and that of the cortical bone (CoA), cortical wall thickness (CWT), volumetric density of the cortical bone (CoD) and trabecular bone (TrD), and torsional bone strength index for the shaft (BSIt) and compressional bone strength index for the bone end (BSIc). These bone strength indices were compared with the DXA-derived areal bone mineral density (aBMD) to assess how well the latter represents the effect of mechanical loading on apparent bone strength. At the humeral shaft, the loaded arm's greater bone mineral content (an average 19% side-to-side difference in young starters and 9% in old starters), was caused by an enlarged cortex (CoA; side-to-side differences 20% and 9%, respectively). The loaded humerus seemed to have grown periosteally (the CavA did not differ between the sites), leading to 26% and 11% side-to-side BSIt differences in the young and old starters, respectively. CoD was equal between the arms (-1% difference in both player groups). The side-to-side differences in the young starters' bone mineral content, CoA, TotA, CWT, and BSIt were 8-22% higher than those of the controls and 8-14% higher than those of the old starters. Old starters' bone mineral content, CoA, and BSIt side-to-side differences were 6-7% greater than those in the controls. The DXA-derived side-to-side aBMD difference was 7% greater in young starters compared with that of the old starters and 14% compared with that in controls, whereas the difference between old starters and controls was 6%, in favor of the former. All these between-group differences were statistically significant. At the distal radius, the player groups differed significantly from controls in the side-to-side bone mineral content, TrD, and aBMD differences only: the young starters' bone mineral content difference was 9% greater, TrD and aBMD differences were 5% greater than those in the controls, and the old starters' TrD and aBMD differences were both 7% greater than those in the controls. In summary, in both of the female player groups, the structural adaptation of the humeral shaft to long-term loading seemed to be achieved through periosteal enlargement of the bone cortex, although this adaptation was clearly better in the young starters. Exercise-induced cortical enlargement was not so clear at the distal radius (a trabecular bone site), and the study suggested that at long bone ends, the trabecular density could be a modifiable factor to built a stronger bone structure. Conventional DXA-based aBMD measurement detected the intergroup differences in the exercise-induced bone gains, although, because it measured two dimensions of bone only, it seemed to underestimate the effect of exercise on the apparent bone strength, especially if the playing had been started during the growing years.

Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study.

PubMed

Yourdkhani, Sirous; Korona, Tatiana; Hadipour, Nasser L

2015-12-15

Intermolecular ternary complexes composed of: (1) the centrally placed trifluoroacetonitrile or its higher analogs with central carbon exchanged by silicon or germanium (M = C, Si, Ge), (2) the benzonitrile molecule or its para derivatives on one side, and (3) the boron trifluoride of trichloride molecule (X = F, Cl) on the opposite side as well as the corresponding intermolecular tetrel- and triel-bonded binary complexes, were investigated by symmetry-adapted perturbation theory (SAPT) and the supermolecular Møller-Plesset method (MP2) at the complete basis set limit for optimized geometries. A character of interactions was studied by quantum theory of atoms-in-molecules (QTAIM). A comparison of interaction energies and QTAIM bond descriptors for dimers and trimers reveals that tetrel and triel bonds increase in their strength if present together in the trimer. For the triel-bonded complex, this growth leads to a change of the bond character from closed-shell to partly covalent for Si or Ge tetrel atoms, so the resulting bonding scheme corresponds to a preliminary stage of the SN2 reaction. Limitations of the Lewis theory of acids and bases were shown by its failure in predicting the stability order of the triel complexes. The necessity of including interaction energy terms beyond the electrostatic component for an elucidation of the nature of σ- and π-holes was presented by a SAPT energy decomposition and by a study of differences in monomer electrostatic potentials obtained either from isolated monomer densities, or from densities resulting from a perturbation with the effective field of another monomer. © 2015 Wiley Periodicals, Inc.

Tuning the polarization-induced free hole density in nanowires graded from GaN to AlN

NASA Astrophysics Data System (ADS)

Golam Sarwar, A. T. M.; Carnevale, Santino D.; Kent, Thomas F.; Yang, Fan; McComb, David W.; Myers, Roberto C.

2015-01-01

We report a systematic study of p-type polarization-induced doping in graded AlGaN nanowire light emitting diodes grown on silicon wafers by plasma-assisted molecular beam epitaxy. The composition gradient in the p-type base is varied in a set of samples from 0.7%Al/nm to 4.95%Al/nm corresponding to negative bound polarization charge densities of 2.2 × 1018 cm-3 to 1.6 × 1019 cm-3. Capacitance measurements and energy band modeling reveal that for gradients greater than or equal to 1.30%Al/nm, the deep donor concentration is negligible and free hole concentrations roughly equal to the bound polarization charge density are achieved up to 1.6 × 1019 cm-3 at a gradient of 4.95%Al/nm. Accurate grading lengths in the p- and n-side of the pn-junction are extracted from scanning transmission electron microscopy images and are used to support energy band calculation and capacitance modeling. These results demonstrate the robust nature of p-type polarization doping in nanowires and put an upper bound on the magnitude of deep donor compensation.

Experimental Investigation of Micrometer Scale Areal Density Variations in Metal Liners Driven by the 1 MA COBRA Pulsed Power Generator

NASA Astrophysics Data System (ADS)

Atoyan, Levon; Pikuz, Sergei; Shelkovenko, Tania; Hammer, David; Byvank, Tom

2017-10-01

On the 20 MA Z machine, the seed for the MRT instability was mitigated in the Magnetized Liner Inertial Fusion experiment using a thick dielectric coating. We have used high-resolution radiography to study the development of small-scale ( 10-30 μm) features in thin foils on the 1 MA, 100-200 ns COBRA pulsed power generator. We examined those features quantitatively in a 16 µm thick cylindrical Al liner, where we show areal density variation of up to 40-50%. We then show how the features' wavelength decreases when the material is changed from Al to Ni, Cu, and Ti, going from 21 +/-4 µm for Al to 11 +/-2 µm for Ti. Moreover, we show that expansion inhibition on both sides by dielectric material reduces small-scale feature size and density, and we show how pattern seeding can affect those parameters. This work is supported by the National Nuclear Security Administration Stewardship Sciences Academic Programs under Department of Energy Cooperative Agreement DE-NA0001836 as well as by the Department of Energy Grant Number DE-NA0002952.

TOUCHSTONE II: a new approach to ab initio protein structure prediction.

PubMed

Zhang, Yang; Kolinski, Andrzej; Skolnick, Jeffrey

2003-08-01

We have developed a new combined approach for ab initio protein structure prediction. The protein conformation is described as a lattice chain connecting C(alpha) atoms, with attached C(beta) atoms and side-chain centers of mass. The model force field includes various short-range and long-range knowledge-based potentials derived from a statistical analysis of the regularities of protein structures. The combination of these energy terms is optimized through the maximization of correlation for 30 x 60,000 decoys between the root mean square deviation (RMSD) to native and energies, as well as the energy gap between native and the decoy ensemble. To accelerate the conformational search, a newly developed parallel hyperbolic sampling algorithm with a composite movement set is used in the Monte Carlo simulation processes. We exploit this strategy to successfully fold 41/100 small proteins (36 approximately 120 residues) with predicted structures having a RMSD from native below 6.5 A in the top five cluster centroids. To fold larger-size proteins as well as to improve the folding yield of small proteins, we incorporate into the basic force field side-chain contact predictions from our threading program PROSPECTOR where homologous proteins were excluded from the data base. With these threading-based restraints, the program can fold 83/125 test proteins (36 approximately 174 residues) with structures having a RMSD to native below 6.5 A in the top five cluster centroids. This shows the significant improvement of folding by using predicted tertiary restraints, especially when the accuracy of side-chain contact prediction is >20%. For native fold selection, we introduce quantities dependent on the cluster density and the combination of energy and free energy, which show a higher discriminative power to select the native structure than the previously used cluster energy or cluster size, and which can be used in native structure identification in blind simulations. These procedures are readily automated and are being implemented on a genomic scale.

Structure and chemical reactivity of the polar three-fold surfaces of GaPd: A density-functional study

NASA Astrophysics Data System (ADS)

Krajčí, M.; Hafner, J.

2013-03-01

The polar threefold surfaces of the GaPd compound crystallizing in the B20 (FeSi-type) structure (space group P213) have been investigated using density-functional methods. Because of the lack of inversion symmetry the B20 structure exists in two enantiomorphic forms denoted as A and B. The threefold {111} surfaces have polar character. In both nonequivalent (111) and (bar{1}bar{1}bar{1}) directions several surface terminations differing in structure and chemical composition are possible. The formation of the threefold surfaces has been studied by simulated cleavage experiments and by calculations of the surface energies. Because of the polar character of the threefold surfaces calculations for stoichiometric slabs permit only the determination of the average energy of the surfaces exposed on both sides of the slab. Calculations for nonstoichiometric slabs performed in the grand canonical ensemble yield differences of the surface energies for the possible terminations as a function of the chemical potential in the reactive atmosphere above the surface and predict a transition between Ga- and Pd-terminated surfaces as a function of the chemical potential. The {100} surfaces are stoichiometric and uniquely defined. The calculated surface energies are identical to the average energies of the {100} surfaces of the pure metals. The {210} surfaces are also stoichiometric, with an energy very close to that of the {100} surfaces. Assuming that for the {111} surfaces the energies of different possible terminations are in a proportion equal to that of the concentration-weighted energies of the {111} surfaces of the pure metals, surface energies for all possible {111} terminations may be calculated. The preferable termination perpendicular to the A⟨111⟩ direction consists of a bilayer with three Ga atoms in the upper and three Pd atoms in the lower part. The surface energy of this termination further decreases if the Pd triplet is covered by additional Ga atom. Perpendicular to the A< bar{1}bar{1}bar{1} > direction the lowest energy has been found for a bilayer with three Ga atoms per surface cell in the upper layer and one Ga and one Pd in the lower part. The calculated surface energies are in agreement with a simulated cleavage experiment. However, cleavage does not result in the formation of the lowest-energy surfaces, because all possible {111} cleavage planes expose a low-energy surface on one, and a high-energy surface on the other side. The prediction of Ga-terminated surfaces has been tested against the available experimental information. The calculated surface electronic density of states is in very good agreement with photo-emission spectroscopy. Calculated STM images of the most stable surfaces agree with all details of the available experimental images. The chemical reactivity of the most stable surfaces has been studied by the adsorption of CO molecules. The adsorption energies and maximum coverages calculated for the Ga-terminated surfaces permit a reasonable interpretation of the observed thermal desorption spectra, whereas for the Pd-terminated surfaces the calculated adsorption energies are far too high.

A flexible, planar energy harvesting device for scavenging road side waste mechanical energy via the synergistic piezoelectric response of K0.5Na0.5NbO3-BaTiO3/PVDF composite films.

PubMed

Vivekananthan, Venkateswaran; Alluri, Nagamalleswara Rao; Purusothaman, Yuvasree; Chandrasekhar, Arunkumar; Kim, Sang-Jae

2017-10-12

Flexible, planar composite piezoelectric nanogenerators (C-PNGs) were developed to harness waste mechanical energy using cost-effective composite films (CFs) prepared via a probe-sonication technique. CFs, made up of highly crystalline, randomly oriented lead free piezoelectric nanoparticles (1 - x)K 0.5 Na 0.5 NbO 3 -xBaTiO 3 , where x = 0.02, 0.04, 0.06, or 0.08 [designated as KNN-xBTO], were impregnated in a polyvinylidene fluoride (PVDF) matrix. The KNN piezoelectric properties were tuned via the substitution of BTO nanoparticles, without altering the orthorhombic phase. A C-PNG device (x ≈ 0.02) generates a maximum open circuit voltage ≈160 V, and the instantaneous area power density is ≈14 mW m -2 upon a low mechanical force ≈0.4 N. The effects of BTO concentration in the KNN lattice, electrical poling effects, the fixed weight ratio of nanoparticles in the PVDF matrix, switching polarity tests, and load resistance analysis of C-PNG devices were investigated with constant mechanical force. Furthermore, the experimentally demonstrated C-PNG device output is sufficient to drive commercial blue light emitting diodes. The C-PNG device was placed on a road side, and the maximum energy generation and stability under real time harsh conditions, such as vehicle motion (motorcycle and bicycle) and human walking, were tested. C-PNG generates a peak-to-peak output voltage ≈16 V, when motorcycle forward/backward motion acts on it. This result indicates that the C-PNG device is a potential candidate to power road side sensors, speed tachometers, light indicators, etc. on highways.

Origin of diverse time scales in the protein hydration layer solvation dynamics: A simulation study

NASA Astrophysics Data System (ADS)

Mondal, Sayantan; Mukherjee, Saumyak; Bagchi, Biman

2017-10-01

In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics, we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems, namely, lysozyme, myoglobin, and sweet protein monellin. In these experiments, we mutate the charges of the neighbouring amino acid side chains of certain natural probes (tryptophan) and also freeze the side chain motions. In order to distinguish between different contributions, we decompose the total solvation energy response in terms of various components present in the system. This allows us to capture the interplay among different self- and cross-energy correlation terms. Freezing the protein motions removes the slowest component that results from side chain fluctuations, but a part of slowness remains. This leads to the conclusion that the slow component approximately in the 20-80 ps range arises from slow water molecules present in the hydration layer. While the more than 100 ps component has multiple origins, namely, adjacent charges in amino acid side chains, hydrogen bonded water molecules and a dynamically coupled motion between side chain and water. In addition, the charges enforce a structural ordering of nearby water molecules and helps to form a local long-lived hydrogen bonded network. Further separation of the spatial and temporal responses in solvation dynamics reveals different roles of hydration and bulk water. We find that the hydration layer water molecules are largely responsible for the slow component, whereas the initial ultrafast decay arises predominantly (approximately 80%) due to the bulk. This agrees with earlier theoretical observations. We also attempt to rationalise our results with the help of a molecular hydrodynamic theory that was developed using classical time dependent density functional theory in a semi-quantitative manner.

Redox Additive-Improved Electrochemically and Structurally Robust Binder-Free Nickel Pyrophosphate Nanorods as Superior Cathode for Hybrid Supercapacitors.

PubMed

Sankar, Kalimuthu Vijaya; Seo, Youngho; Lee, Su Chan; Chan Jun, Seong

2018-03-07

For several decades, one of the great challenges for constructing a high-energy supercapacitor has been designing electrode materials with high performance. Herein, we report for the first time to our knowledge a novel hybrid supercapacitor composed of battery-type nickel pyrophosphate one-dimensional (1D) nanorods and capacitive-type N-doped reduced graphene oxide as the cathode and anode, respectively, in an aqueous redox-added electrolyte. More importantly, ex situ microscopic images of the nickel pyrophosphate 1D nanorods revealed that the presence of the battery-type redox additive enhanced the charge storage capacity and cycling life as a result of the microstructure stability. The nickel pyrophosphate 1D nanorods exhibited their maximum specific capacitance (8120 mF cm -2 at 5 mV s -1 ) and energy density (0.22 mWh cm -2 at a power density of 1.375 mW cm -2 ) in 1 M KOH + 75 mg K 3 [Fe(CN) 6 ] electrolyte. On the other side, the N-doped reduced graphene oxide delivered an excellent electrochemical performance, demonstrating that it was an appropriate anode. A hybrid supercapacitor showed a high specific capacitance (224 F g -1 at a current density of 1 A g -1 ) and high energy density (70 Wh kg -1 at a power density of 750 W kg -1 ), as well as a long cycle life (a Coulombic efficiency of 96% over 5000 cycles), which was a higher performance than most of those in recent reports. Our results suggested that the materials and redox additive in this novel design hold great promise for potential applications in a next-generation hybrid supercapacitor.

Energy Sustainability and the Green Campus.

ERIC Educational Resources Information Center

Simpson, Walter

2003-01-01

Discusses the importance of campus energy sustainability, explaining that both demand- and supply-side strategies are required. Suggests that on the demand side, an aggressive campus energy conservation program can reduce campus energy consumption by 30 percent or more. Asserts that addressing the supply side of the energy equation means shifting…

Ion Temperature Control of the Io Plasma Torus

NASA Technical Reports Server (NTRS)

Delamere, P. A.; Schneider, N. M.; Steffl, A. J.; Robbins, S. J.

2005-01-01

We report on observational and theoretical studies of ion temperature in the Io plasma torus. Ion temperature is a critical factor for two reasons. First, ions are a major supplier of energy to the torus electrons which power the intense EUV emissions. Second, ion temperature determines the vertical extent of plasma along field lines. Higher temperatures spread plasma out, lowers the density and slows reaction rates. The combined effects can play a controlling role in torus energetics and chemistry. An unexpected tool for the study of ion temperature is the longitudinal structure in the plasma torus which often manifests itself as periodic brightness variations. Opposite sides of the torus (especially magnetic longitudes 20 and 200 degrees) have been observed on numerous occasions to have dramatically different brightness, density, composition, ionization state, electron temperature and ion temperature. These asymmetries must ultimately be driven by different energy flows on the opposite sides, presenting an opportunity to observe key torus processes operating under different conditions. The most comprehensive dataset for the study of longitudinal variations was obtained by the Cassini UVIS instrument during its Jupiter flyby. Steffl (Ph.D. thesis, 2005) identified longitudinal variations in all the quantities listed above wit the exception of ion temperature. We extend his work by undertaking the first search for such variation in the UVIS dataset. We also report on a 'square centimeter' model of the torus which extend the traditional 'cubic centimeter' models by including the controlling effects of ion temperature more completely.

Design of a micro-Wankel rotary engine for MEMS fabrication

NASA Astrophysics Data System (ADS)

Jiang, Kyle C.; Prewett, Philip D.; Ward, M. C. L.; Tian, Y.; Yang, H.

2001-04-01

This paper presents the design of a micro Wankel engine for deep etching micro fabrication. The micro engine design is part of a research program in progress to develop a micro actuator to supply torque for driving micro machines. To begin with, the research work concentrates on the micro Wankel engine powered by liquid CO2. Then, a Wankel internal combustion engines will be investigated. The Wankel engine is a planetary rotation engine. It is selected because of its largely 2D structure which is suitable for lithographic processes. The engine has been simplified and redesigned to suit the fabrication processes. In particular, the fuel inlet has been moved to the top cover of the housing from the side, and the outlet is made as a groove on the housing, so that the both parts can be etched. A synchronization valve is mounted on the engine to control the supply of CO2. One of advantages of the micro engines is their high energy density compared with batteries. A research study has been conducted in comparing energy densities of commonly used fuels. It shows that the energy densities of fuels for combustion engines are 10 - 30 times higher than that of batteries. The deigns of the micro Wankel engines have been tested for verification by finite element analysis, CAD assembly, and construction of a prototype, which proves the design is valid.

Healthier side dishes at restaurants: an analysis of children's perspectives, menu content, and energy impacts.

PubMed

Anzman-Frasca, Stephanie; Dawes, Franciel; Sliwa, Sarah; Dolan, Peter R; Nelson, Miriam E; Washburn, Kyle; Economos, Christina D

2014-07-04

Children consume restaurant-prepared foods at high rates, suggesting that interventions and policies targeting consumption of these foods have the potential to improve diet quality and attenuate excess energy intake. One approach to encouraging healthier dietary intake in restaurants is to offer fruits and vegetables (FV) as side dishes, as opposed to traditional, energy-dense accompaniments like French fries. The aims of the current study were to examine: children's views about healthier side dishes at restaurants; current side dish offerings on children's menus at leading restaurants; and potential energy reductions when substituting FV side dishes in place of French fries. To investigate children's attitudes, a survey was administered to a nationally representative sample of U.S. 8- to 18-year-olds (n = 1178). To examine current side dish offerings, children's menus from leading quick service (QSR; n = 10) and full service restaurant chains (FSR; n = 10) were analyzed. Energy reductions that could result from substituting commonly-offered FV side dishes for French fries were estimated using nutrition information corresponding to the children's menu items. Two-thirds of children reported that they would not feel negatively about receiving FV sides instead of French fries with kids' meals. Liking/taste was the most common reason that children gave to explain their attitudes about FV side dishes. Nearly all restaurants offered at least 1 FV side dish option, but at most restaurants (60% of QSR; 70% of FSR), FV sides were never served by default. Substituting FV side dishes for French fries yielded an average estimated energy reduction of at least 170 calories. Results highlight some healthy trends in the restaurant context, including the majority of children reporting non-negative attitudes about FV side dishes and the consistent availability of FV side dish options at leading QSR and FSR. Yet the minority of restaurants offer these FV sides by default. Promoting creative, appealing FV side dishes can result in healthier, less energy-dense meals for children. Substituting or displacing energy-dense default side dishes with such FV dishes show promise as part of continued, comprehensive efforts to increase the healthfulness of meals consumed by children in restaurant settings.

Interacting dark energy models as an approach for solving Cosmic Coincidence Problem

NASA Astrophysics Data System (ADS)

Shojaei, Hamed

Understanding the dark side of the Universe is one of the main tasks of physicists. As there is no thorough understanding of nature of the dark energy, this area is full of new ideas and there may be several discoveries, theoretical or experimental, in the near future. We know that dark energy, though not detected directly, exists and it is not just an exotic idea. The presence of dark energy is required by the observation of the acceleration of the universe. There are several questions regarding dark energy. What is the nature of dark energy? How does it interact with matter, baryonic or dark? Why is the density of dark energy so tiny, i.e. why rhoΛ ≈ 10--120 M4Pl ? And finally why does its density have the same order of magnitude as the density of matter does at the present time? The last question is one form of what is known as the "Cosmic Coincidence Problem" and in this work, I have been investigating one way to resolve this issue. Observations of Type Ia supernovae indicate that we are in an accelerating universe. A matter-dominated universe cannot be accelerating. A good fit is obtained if we assume that energy density parameters are O Λ = 0.7 and Om = 0.3. Here O Λ is related to dark energy, or cosmological constant in ΛCDM model. At the same time data from Wilkinson Microwave Anisotropy Probe (WMAP) satellite and supernova surveys have placed a constraint on w, the equation of state for dark energy, which is actually the ratio of pressure and energy density. Any good theory needs to explain this coincidence problem and yields a value for w between -1.1 and -0.9. I have employed an interesting approach to solve this problem by assuming that there exists an interaction between dark energy and matter in the context of holographic dark energy. This interaction converts dark energy to matter or vice versa without violating the local conservation of energy in the universe. Holographic dark energy by itself indicates that the value of dark energy is related to the surface of a horizon. In this work, interacting dark energy models are considered in flat and curved spacetime, and their properties have been explored. Adding interaction to the equations of motion, creates new equilibrium solutions for the evolution of the universe. Adjusting parameters in the theory yields equilibrium solutions which are very close to the universe at the present time. In this sense, being in a universe where dark energy density and matter density are comparable is not a coincidence anymore. We don't just happen to be in this era. This situation is the equilibrium situation which the universe had been driven toward and there is no coincidence at all. I believe these models are not just for resolving the cosmic coincidence problem. They are capable of explaining the universe in all of its evolutionary stages. Upon finding the correct interaction, a task which is still under investigation, one is able to have a whole picture for the universe from the beginning, before inflation, until now. Finding that interaction also will help to discover the fundamental theory which explains the nature of dark energy.

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations.

PubMed

Chen, Yuhong; Wang, Jing; Yuan, Lihua; Zhang, Meiling; Zhang, Cairong

2017-08-02

The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H₂ molecules is four with the average adsorption energy of -0.429 eV/H₂. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of -0.296 eV/H₂. The adsorption of H₂ molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H₂ molecules and positively charged Sc atoms.

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

PubMed Central

Chen, Yuhong; Wang, Jing; Yuan, Lihua; Zhang, Meiling

2017-01-01

The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H2 molecules is four with the average adsorption energy of −0.429 eV/H2. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of −0.296 eV/H2. The adsorption of H2 molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H2 molecules and positively charged Sc atoms. PMID:28767084

Shock-Wave Acceleration of Protons on OMEGA EP

NASA Astrophysics Data System (ADS)

Haberberger, D.; Froula, D. H.; Pak, A.; Link, A.; Patel, P.; Fiuza, F.; Tochitsky, S.; Joshi, C.

2015-11-01

Recent experimental results using shock-wave acceleration (SWA) driven by a CO2 laser in a H2 gas-jet plasma have shown the possibility of producing proton beams with energy spreads <10% and with energies of up to 20 MeV using a modest peak laser power of 4 TW. Here we propose the investigation of the scaling of the SWA mechanism to higher laser powers using the 1- μm OMEGA EP Laser System at the Laboratory for Laser Energetics. The required tailored plasma profile is created by expanding a CH target using the thermal x-ray emission from a UV ablated material. The desired characteristics optimal for SWA are met: (a) peak plasma density is overcritical for the 1- μm main pulse and (b) the plasma profile exponentially decays over a long scale length on the rear side. Results will be shown using a 4 ω probe to experimentally characterize the plasma density profile. Scaling from simulations of the SWA mechanism shows that ion energies in the range of 100 MeV/amu are achievable with a focused a0 of 5 from the OMEGA EP Laser System. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Low-cost phase change material as an energy storage medium in building envelopes: Experimental and numerical analyses

DOE PAGES

Biswas, Kaushik; Abhari, Ramin

2014-10-03

A promising approach to increasing the energy efficiency of buildings is the implementation of a phase change material (PCM) in the building envelope. Numerous studies over the last two decades have reported the energy saving potential of PCMs in building envelopes, but their wide application has been inhibited, in part, by their high cost. This article describes a novel PCM made of naturally occurring fatty acids/glycerides trapped into high density polyethylene (HDPE) pellets and its performance in a building envelope application. The PCM-HDPE pellets were mixed with cellulose insulation and then added to an exterior wall of a test buildingmore » in a hot and humid climate, and tested over a period of several months, To demonstrate the efficacy of the PCM-enhanced cellulose insulation in reducing the building envelope heat gains and losses, side-by-side comparison was performed with another wall section filled with cellulose-only insulation. Further, numerical modeling of the test wall was performed to determine the actual impact of the PCM-HDPE pellets on wall-generated heating and cooling loads and the associated electricity consumption. The model was first validated using experimental data and then used for annual simulations using typical meteorological year (TMY3) weather data. Furthermore, this article presents the experimental data and numerical analyses showing the energy-saving potential of the new PCM.« less

Curvature and frontier orbital energies in density functional theory

NASA Astrophysics Data System (ADS)

Kronik, Leeor; Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Baer, Roi

2013-03-01

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between integer electron points; (ii) Across an integer number of electrons, the exchange-correlation potential may ``jump'' by a constant, known as the derivative discontinuity (DD). Here, we show analytically that in both the original and the generalized Kohn-Sham formulation of DFT, the two are in fact two sides of the same coin. Absence of a derivative discontinuity necessitates deviation from piecewise linearity, and the latter can be used to correct for the former, thereby restoring the physical meaning of the orbital energies. Using selected small molecules, we show that this results in a simple correction scheme for any underlying functional, including semi-local and hybrid functionals as well as Hartree-Fock theory, suggesting a practical correction for the infamous gap problem of DFT. Moreover, we show that optimally-tuned range-separated hybrid functionals can inherently minimize both DD and curvature, thus requiring no correction, and show that this can be used as a sound theoretical basis for novel tuning strategies.

Gradient Mn-La-Pt Catalysts with Three-layered Structure for Li-O2 battery

PubMed Central

Cai, Kedi; Yang, Rui; Lang, Xiaoshi; Zhang, Qingguo; Wang, Zhenhua; He, Tieshi

2016-01-01

Gradient Mn-La-Pt catalysts with three-layered structure of manganese dioxide (MnO2), lanthanum oxide (La2O3), and Platinum (Pt) for Li-O2 battery are prepared in this study. The mass ratio of the catalysts is respectively 5:2:3, 4:2:4, and 3:2:5 (MnO2: La2O3: Pt) which is start from the side of the electrolyte. The relationship between morphology structure and electrochemical performance of gradient catalyst is investigated by energy dispersive spectrometry and constant current charge/discharge test. The Li-O2 battery based on gradient Mn-La-Pt catalysts shows high discharge specific capacity (2707 mAh g−1), specific energy density (8400 Wh kg−1) and long cycle life (56 cycles). The improvement of the Li-O2 battery discharge capacity is attributed to the gradient distribution of MnO2 and Pt and the involvement of La2O3 that can improve the energy density of the battery. More important, this work will also provide new ideas and methods for the research of other metal-air battery. PMID:27731340

A sustainable development of a city electrical grid via a non-contractual Demand-Side Management

NASA Astrophysics Data System (ADS)

Samoylenko, Vladislav O.; Pazderin, Andrew V.

2017-06-01

An increasing energy consumption of large cities as well as an extreme high density of city electrical loads leads to the necessity to search for an alternative approaches to city grid development. The ongoing implementation of the energy accounting tariffs with differentiated rates depending upon the market conditions and changing in a short-term perspective, provide the possibility to use it as a financial incentive base of a Demand-Side Management (DSM). Modern hi-technology energy metering and accounting systems with a large number of functions and consumer feedback are supposed to be the good means of DSM. Existing systems of Smart Metering (SM) billing usually provide general information about consumption curve, bills and compared data, but not the advanced statistics about the correspondence of financial and electric parameters. Also, consumer feedback is usually not fully used. So, the efforts to combine the market principle, Smart Metering and a consumer feedback for an active non-contractual load control are essential. The paper presents the rating-based multi-purpose system of mathematical statistics and algorithms of DSM efficiency estimation useful for both the consumers and the energy companies. The estimation is performed by SM Data processing systems. The system is aimed for load peak shaving and load curve smoothing. It is focused primarily on a retail market support. The system contributes to the energy efficiency and a distribution process improvement by the manual management or by the automated Smart Appliances interaction.

Adsorption and diffusion of lithium in a graphene/blue-phosphorus heterostructure and the effect of an external electric field.

PubMed

Fan, Kaimin; Tang, Jing; Wu, Shiyun; Yang, Chengfu; Hao, Jiabo

2016-12-21

The adsorption and diffusion behaviors of lithium (Li) in a graphene/blue-phosphorus (G/BP) heterostructure have been investigated using a first principles method based on density functional theory (DFT). The effect of an external electric field on the adsorption and diffusion behaviors has also been investigated. The results show that the adsorption energy of Li on the graphene side of the G/BP heterostructure is higher than that on monolayer graphene, and Li adsorption on the BP side of the G/BP/Li system is slightly stronger than that on monolayer BP (BP/Li). The adsorption energy of Li reaches 2.47 eV, however, the energy barriers of Li diffusion decrease in the interlayer of the G/BP heterostructure. The results mentioned above suggest that the rate performance of the G/BP heterostructure is better than that of monolayer graphene. Furthermore, the adsorption energies of Li atoms in the three different most stable sites, i.e., H G , T P and H 1 sites, increase by about 0.49 eV, 0.26 eV, and 0.13 eV, respectively, as the electric field intensity reaches 0.6 V Å -1 . The diffusion energy barrier is significantly decreased by an external electric field. It is demonstrated that the external electric field can not only enhance the adsorption but can also modulate the diffusion barriers of Li atoms in the G/BP heterostructure.

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

Ochs, I. E.; Bertelli, N.; Fisch, N. J.

Although lower hybrid waves are effective at driving currents in present-day tokamaks, they are expected to interact strongly with high-energy particles in extrapolating to reactors. In the presence of a radial alpha particle birth gradient, this interaction can take the form of wave amplification rather than damping. While it is known that this amplification more easily occurs when launching from the tokamak high-field side, the extent of this amplification has not been made quantitative. Here, by tracing rays launched from the high-field-side of a tokamak, the required radial gradients to achieve amplification are calculated for a temperature and density regimemore » consistent with a hot-ion-mode fusion reactor. These simulations, while valid only in the linear regime of wave amplification, nonetheless illustrate the possibilities for wave amplification using high-field launch of the lower hybrid wave.« less

Impact of the storm-time plasma sheet ion composition on the ring current energy density

NASA Astrophysics Data System (ADS)

Mouikis, C.; Kistler, L. M.; Petrinec, S. M.; Fuselier, S. A.; Cohen, I.

2017-12-01

The adiabatic inward transport of the night-side near-earth ( 6 Re) hot plasma sheet is the dominant contributor to the ring current pressure during storm times. During storm times, the plasma sheet composition in the 6 - 12 Re tail region changes due to O+ entry from the lobes (from the cusp) and the direct feeding from the night side auroral region. In addition, at substorm onset the plasma sheet O+ ions can be preferentially accelerated. We use MMS and observations during two magnetic storms, 5/8/2016 and 7/16/2017, to monitor the composition changes and energization in the 6 - 12 Re plasma sheet region. For both storms the MMS apogee was in the tail. In addition, we use subsequent Van Allen Probe observations (with apogee in the dawn and dusk respectively) to test if the 6-12 Re plasma sheet, observed by MMS, is a sufficient source of the O+ in the ring current. For this we will compare the phase space density (PSD) of the plasma sheet source population and the PSD of the inner magnetosphere at constant magnetic moment values as used in Kistler et al., [2016].

Mechanical Characterization of Composites and Foams for Aerospace Applications

NASA Technical Reports Server (NTRS)

Veazie, D. R.; Glinsey, C.; Webb, M. M.; Norman, M.; Meador, Michael A. (Technical Monitor)

2000-01-01

Experimental studies to investigate the mechanical properties of ultra-lightweight polyimide foams for space applications, compression after impact (CAI) properties for low velocity impact of sandwich composites, and aspen fiber/polypropylene composites containing an interface adhesive additive, Maleic Anhydride Grafted Polypropylene (MAPP), were performed at Clark Atlanta University. Tensile, compression, flexural, and shear modulus tests were performed on TEEK foams categorized by their densities and relative cost according to ASTM specifications. Results showed that the mechanical properties of the foams increased as a function of higher price and increasing density. The CAI properties of Nomex/phenolic honeycomb core, fiberglass/epoxy facesheet sandwich composites for two damage arrangements were compared using different levels of impact energy ranging from 0 - 452 Joules. Impact on the thin side showed slightly more retention of CAI strength at low impact levels, whereas higher residual compressive strength was observed from impact on the thick side at higher impact levels. The aspen fiber/polypropylene composites studied are composed of various percentages (by weight) of aspen fiber and polypropylene ranging from 30%-60% and 40%-100%, respectively. Results showed that the MAPP increases tensile and flexural strength, while having no significant influence on tensile and flexural modulus.

Pilot investigation of the correlation between histological and clinical effects of infrared fractional resurfacing lasers.

PubMed

Walgrave, Susan; Zelickson, Brian; Childs, James; Altshuler, Gregory; Erofeev, Andrei; Yaroslavsky, Ilya; Kist, David; Counters, Jeff

2008-11-01

Yucatan Black pig skin was treated with a 1,540-nm erbium (Er):glass laser (Lux1540, 15 and 30 mJ) and two 1,550-nm Er-doped fiber lasers (Fraxel SR750 and SR1500, 8, 10, and 12 mJ). Histologic sections were examined to determine the depth of damage and to correlate subjects' clinical response. Concurrently, six subjects with photodamaged skin received three split-face and ipsilateral dorsal hand treatments with the 1,540-nm Er:glass laser on one side and one of the 1,550-nm Er-doped lasers (Fraxel SR750) on the other. The 1,550-nm Er-doped lasers, using lower fluences and higher densities, produced shallower micro-columns than the 1,540-nm Er:glass device at higher fluences and lower densities (mean depths 250-275 microm vs 425-525 microm, respectively). Blinded assessors found greater overall improvement in pigmentation with the 1,550-nm Er-doped laser and better overall improvement in texture with the 1,540-nm Er:glass laser. Greater densities of shallower damage columns at lower energies may better improve pigmentation, whereas deeper injuries, using higher energies and moderate densities, may better improve texture. This pilot study did not compare similar fluences and histologic damage between the two systems, and newer available systems allow for greater depth of penetration.

Reconstructing Solvent Density of Myoglobin Unit Cell from Proximal Radial Distribution Functions of Amino Acids

NASA Astrophysics Data System (ADS)

Galbraith, Madeline; Lynch, Gc; Pettitt, Bm

Understanding the solvent density around a protein crystal structure is an important step for refining accurate crystal structures for use in dynamics simulations or in free energy calculations. The free energy of solvation has typically been approximated using an implicit continuum solvent model or an all atom MD simulation, with a trade-off between accuracy and computation time. For proteins, using precomputed proximal radial distribution functions (pRDFs) of the solvent to reconstruct solvent density on a grid is much faster than all atom MD simulations and more accurate than using implicit solvent models. MD simulations were run for the 20 common amino acids and pRDFs were calculated for several atom type data sets with and without hydrogens, using atom types representative of amino acid side chain atoms. Preliminary results from reconstructions suggest using a data set with 15 heavy atoms and 3 hydrogen yields results with the lowest error without a tradeoff on time. The results of using precomputed pRDFs to reconstruct the solvent density of water for the myoglobin (pdb ID 2mgk) unit cell quantifies the accuracy of the method in comparison with the crystallographic data. Funding Acknowledgement: This research was funded by the CPRIT Summer Undergraduate Program in Computational Cancer Biology, training Grant award RP 140113 from the Cancer Prevention & Research Institute of Texas (CPRIT).

Submesoscale-selective compensation of fronts in a salinity-stratified ocean

PubMed Central

Spiro Jaeger, Gualtiero; Mahadevan, Amala

2018-01-01

Salinity, rather than temperature, is the leading influence on density in some regions of the world’s upper oceans. In the Bay of Bengal, heavy monsoonal rains and runoff generate strong salinity gradients that define density fronts and stratification in the upper ~50 m. Ship-based observations made in winter reveal that fronts exist over a wide range of length scales, but at O(1)-km scales, horizontal salinity gradients are compensated by temperature to alleviate about half the cross-front density gradient. Using a process study ocean model, we show that scale-selective compensation occurs because of surface cooling. Submesoscale instabilities cause density fronts to slump, enhancing stratification along-front. Specifically for salinity fronts, the surface mixed layer (SML) shoals on the less saline side, correlating sea surface salinity (SSS) with SML depth at O(1)-km scales. When losing heat to the atmosphere, the shallower and less saline SML experiences a larger drop in temperature compared to the adjacent deeper SML on the salty side of the front, thus correlating sea surface temperature (SST) with SSS at the submesoscale. This compensation of submesoscale fronts can diminish their strength and thwart the forward cascade of energy to smaller scales. During winter, salinity fronts that are dynamically submesoscale experience larger temperature drops, appearing in satellite-derived SST as cold filaments. In freshwater-influenced regions, cold filaments can mark surface-trapped layers insulated from deeper nutrient-rich waters, unlike in other regions, where they indicate upwelling of nutrient-rich water and enhanced surface biological productivity. PMID:29507874

Estimation of Ice Surface Scattering and Acoustic Attenuation in Arctic Sediments from Long-Range Propagation Data

DTIC Science & Technology

1984-01-01

frequencies over the calculation at 1 meter. This was corrected by +60 dB to obtain the signature at I meter, and then by -160 dB to obtain the voltage...FFT with appropriate corrections for one-sided energy spectral density re . 1 V2/Hz. The spectrum was then smeared over a 4 Hz band by a running...after correcting the array estimated slownesses for slight bathymetric dip local to the receiving array. A preliminary inversion of this type is given by

Measuring the properties of shock released Quartz and Parylene-N

NASA Astrophysics Data System (ADS)

Hawreliak, James; Karasik, Max; Oh, Jaechul; Aglitskiy, Yefim

2016-10-01

The high pressure and temperature properties of Quartz and hydrocarbons are important to high energy density (HED) research and inertial confinement fusion (ICF) science. The bulk of HED material research studies the single shock Hugoniot. Here, we present experimental results from the NIKE laser where quartz and parylene-N are shock compressed to high pressure and temperature and the release state is measured through x-ray imaging. The shock state is characterized by shock front velocity measurements using VISAR and the release state is characterized by using side-on streaked x-ray radiography.

Hydrogen storage capacity on Ti-decorated porous graphene: First-principles investigation

NASA Astrophysics Data System (ADS)

Yuan, Lihua; Kang, Long; Chen, Yuhong; Wang, Daobin; Gong, Jijun; Wang, Chunni; Zhang, Meiling; Wu, Xiaojuan

2018-03-01

Hydrogen storage capacity on Titanium (Ti) decorated porous graphene (PG) has been investigated using density functional theory simulations with generalized gradient approximation method. The possible adsorption sites of Ti atom on PG and electronic properties of Ti-PG system are also discussed.The results show a Ti atom prefers to strongly adsorb on the center site above the C hexagon with the binding energy of 3.65 eV, and the polarization and the hybridization mechanisms both contribute to the Ti atom adsorption on PG. To avoid a tendency of clustering among Ti atoms, the single side of the PG unit cell should only contain one Ti atom. For the single side of PG, four H2 molecules can be adsorbed around Ti atom, and the adsorption mechanism of H2 molecules come from not only the polarization mechanism between Ti and H atoms but also the orbital hybridization among Ti atom, H2 molecules and C atoms. For the case of double sides of PG, eight H2 molecules can be adsorbed on Ti-decorated PG unit cell with the average adsorption energy of -0.457 eV, and the gravimetric hydrogen storage capacity is 6.11 wt.%. Furthermore, ab inito molecular-dynaics simulation result shows that six H2 molecules can be adsorbed on double sides of unit cell of Ti-PG system and the configuration of Ti-PG is very stable at 300 K and without external pressure, which indicates Ti-decorated PG could be considered as a potential hydrogen storage medium at ambient conditions.

Valence structures of aromatic bioactive compounds: a combined theoretical and experimental study.

PubMed

Wickrama Arachchilage, Anoja Pushpamali; Feyer, Vitaliy; Plekan, Oksana; Iakhnenko, Marianna; Prince, Kevin C; Wang, Feng

2012-09-01

Valence electronic structures of three recently isolated aryl bioactive compounds, namely 2-phenylethanol (2PE), p-hydroxyphenylethanol (HPE) and 4-hydroxybenzaldehyde (HBA), are studied using a combined theoretical and experimental method. Density functional theory-based calculations indicate that the side chains cause electron charge redistribution and therefore influence the aromaticity of the benzene derivatives. The simulated IR spectra further reveal features induced by the side chains. Solvent effects on the IR spectra are simulated using the polarizable continuum model, which exhibits enhancement of the O-H stretch vibrations with significant red-shift of 464 cm(-1) in 2PE. A significant spectral peak splitting of 94 cm(-1) between O(4)-H and O(8)-H of HPE is revealed in an aqueous environment. Experimental measurements for valence binding energy spectra for 2PE, HPE and HBA are presented and analyzed using outer-valence Green function calculations. The experimental (predicted) first ionization energies are measured as 9.19 (8.79), 8.47 (8.27) and 8.97 (8.82) eV for 2PE, HPE and HBA, respectively. The frontier orbitals (highest occupied molecular orbitals, HOMOs, and lowest unoccupied molecular orbitals, LUMOs) have similar atomic orbital characters although the HOMO-LUMO energy gaps are quite different.

Characterization of >100 T magnetic fields associated with relativistic Weibel instability in laser-produced plasmas

NASA Astrophysics Data System (ADS)

Mishra, Rohini; Ruyer, Charles; Goede, Sebastian; Roedel, Christian; Gauthier, Maxence; Zeil, Karl; Schramm, Ulrich; Glenzer, Siegfried; Fiuza, Frederico

2016-10-01

Weibel-type instabilities can occur in weakly magnetized and anisotropic plasmas of relevance to a wide range of astrophysical and laboratory scenarios. It leads to the conversion of a significant fraction of the kinetic energy of the plasma into magnetic energy. We will present a detailed numerical study, using 2D and 3D PIC simulations of the Weibel instability in relativistic laser-solid interactions. In this case, the instability develops due to the counter-streaming of laser-heated electrons and the background return current. We show that the growth rate of the instability is maximized near the critical density region on the rear side of the expanded plasma, producing up to 400 MG magnetic fields for Hydrogen plasmas. We have found that this strong field can be directly probed by energetic protons accelerated in rear side of the plasma by Target Normal Sheath Acceleration (TNSA). This allows the experimental characterization of the instability from the analysis of the spatial modulation of the detected protons. Our numerical results are compared with recent laser experiments with Hydrogen jets and show good agreement with the proton modulations observed experimentally. This work was supported by the DOE Office of Science, Fusion Energy Science (FWP 100182).

Fractional CO2 laser resurfacing of photoaged facial and non-facial skin: histologic and clinical results and side effects.

PubMed

Sasaki, Gordon H; Travis, Heather M; Tucker, Barbara

2009-12-01

CO(2) fractional ablation offers the potential for facial and non-facial skin resurfacing with minimal downtime and rapid recovery. The purpose of this study was (i) to document the average depths and density of adnexal structures in non-lasered facial and non-facial body skin; (ii) to determine injury in ex vivo human thigh skin with varying fractional laser modes; and (iii) to evaluate the clinical safety and efficacy of treatments. Histologies were obtained from non-lasered facial and non-facial skin from 121 patients and from 14 samples of excised lasered thigh skin. Seventy-one patients were evaluated after varying energy (mJ) and density settings by superficial ablation, deeper penetration, and combined treatment. Skin thickness and adnexal density in non-lasered skin exhibited variable ranges: epidermis (47-105 mum); papillary dermis (61-105 mum); reticular dermis (983-1986 mum); hair follicles (2-14/ HPF); sebaceous glands (2-23/HPF); sweat glands (2-7/HPF). Histological studies of samples from human thigh skin demonstrated that increased fluencies in the superficial, deep and combined mode resulted in predictable deeper levels of ablations and thermal injury. An increase in density settings results in total ablation of the epidermis. Clinical improvement of rhytids and pigmentations in facial and non-facial skin was proportional to increasing energy and density settings. Patient assessments and clinical gradings by the Wilcoxon's test of outcomes correlated with more aggressive settings. Prior knowledge of normal skin depths and adnexal densities, as well as ex vivo skin laser-injury profiles at varying fluencies and densities, improve the safety and efficiency of fractional CO(2) for photorejuvenation of facial and non-facial skin.

Structural, electronic, topological and vibrational properties of a series of N-benzylamides derived from Maca (Lepidium meyenii) combining spectroscopic studies with ONION calculations

NASA Astrophysics Data System (ADS)

Chain, Fernando E.; Ladetto, María Florencia; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia

2016-02-01

In the present work, the structural, topological and vibrational properties of four members of the N-benzylamides series derived from Maca (Lepidium meyenii) whose names are, N-benzylpentadecanamide, N-benzylhexadecanamide, N-benzylheptadecanamide and N-benzyloctadecanamide, were studied combining the FTIR, FT-Raman and 1H and 13C-NMR spectroscopies with density functional theory (DFT) and ONION calculations. Furthermore, the N-benzylacetamide, N-benzylpropilamide and N-benzyl hexanamide derivatives were also studied in order to compare their properties with those computed for the four macamides. These seven N-benzylamides series have a common structure, C8H8NO-R, being R the side chain [-(CH2)n-CH3] with a variable n number of CH2 groups. Here, the atomic charges, molecular electrostatic potentials, stabilization energies, topological properties of those macamides were analyzed as a function of the number of C atoms of the side chain while the frontier orbitals were used to compute the gap energies and some descriptors in order to predict their reactivities and behaviors in function of the longitude of the side chain. Here, the force fields, the complete vibrational assignments and the corresponding force constants were only reported for N-benzylacetamide, N-benzyl hexanamide and N-benzylpentadecanamide due to the high number of vibration normal modes that present the remains macamides.

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

Sharma, Amrish, E-mail: amrish99@gmail.com; Kaur, Sandeep, E-mail: sipusukhn@gmail.com; Mudahar, Isha, E-mail: isha@pbi.ac.in

We have investigated the structural and electronic properties of carbon nanotube with small fullerene halves C{sub n} (n ≤ 40) which are covalently bonded to the side wall of an armchair single wall carbon nanotube (SWCNT) using first principle method based on density functional theory. The fullerene size results in weak bonding between fullerene halves and carbon nanotube (CNT). Further, it was found that the C-C bond distance that attaches the fullerene half and CNT is of the order of 1.60 Å. The calculated binding energies indicate the stability of the complexes formed. The HOMO-LUMO gaps and electron density ofmore » state plots points towards the metallicity of the complex formed. Our calculations on charge transfer reveal that very small amount of charge is transferred from CNT to fullerene halves.« less

Ultrasonic characterization of engineering performanace of oriented strandboard

NASA Astrophysics Data System (ADS)

Vun, Ronnie Yunheu

Direct-contact (DC) and non-contact (NC) ultrasonic transmission (UT) methods were developed to characterize the structural performance of oriented strandboard (OSB). The UT variable velocity was shown to be sensitive to the physical impediments caused by flake interfacial boundaries and embedded voids. Both attenuation and root mean square (RMS) voltage were good indicators of the "zero void" densification level for OSB, a point of the greatest transmissivity of the stress wave energy. For both DC and NC methods, the predicted densities of the model were validated for spatial distribution over each OSB type. Based on the control limits of +/-10% of the panel average density, density prediction improved with higher resin content (RC) and higher nominal density (ND) levels. From the out-of-limits plots, the predicted in-situ densities produced a reasonably spatial coherence to the measured values. All panels made with ND 0.60 g/cm3 or greater conformed well within the limits, with declining conformity towards lower RC panels. For each composite type made of different particle sizes, the equilibrium moisture content showed a decreasing trend toward smaller particle panels. The attenuation and RMS were good indicators for moisture change and densification level for each composite type. The velocity, sensitive to physical resistance of particle sizes, increased with increasing IB strength and sample density, manifesting the positive influence of layering, resin content, and the negative effect of bark as a constituent. The results of the creep rupture tests on commercial OSB using an acoustic emission (AE) technique indicated that the cumulative AE event count parameter was highly correlated with deflection parameter and appropriately represented the accumulation of incipient damage. Under high stress levels, specimens with high moisture content (MC) sustained the worse damages having the shortest creep rupture time followed by specimens with dynamically rising MC. Defects on the compression-side of the bending specimen were found critical to creep rupture than those on the tension-side. The in-plane fracture patterns tended to follow the defect trenches of low-density valleys, and worsened with greater variability of the horizontal density, indicating the need to measure and control the horizontal density variation within reasonable limits.

Healthier side dishes at restaurants: an analysis of children’s perspectives, menu content, and energy impacts

PubMed Central

2014-01-01

Background Children consume restaurant-prepared foods at high rates, suggesting that interventions and policies targeting consumption of these foods have the potential to improve diet quality and attenuate excess energy intake. One approach to encouraging healthier dietary intake in restaurants is to offer fruits and vegetables (FV) as side dishes, as opposed to traditional, energy-dense accompaniments like French fries. The aims of the current study were to examine: children's views about healthier side dishes at restaurants; current side dish offerings on children's menus at leading restaurants; and potential energy reductions when substituting FV side dishes in place of French fries. Methods To investigate children’s attitudes, a survey was administered to a nationally representative sample of U.S. 8- to 18-year-olds (n = 1178). To examine current side dish offerings, children's menus from leading quick service (QSR; n = 10) and full service restaurant chains (FSR; n = 10) were analyzed. Energy reductions that could result from substituting commonly-offered FV side dishes for French fries were estimated using nutrition information corresponding to the children's menu items. Results Two-thirds of children reported that they would not feel negatively about receiving FV sides instead of French fries with kids' meals. Liking/taste was the most common reason that children gave to explain their attitudes about FV side dishes. Nearly all restaurants offered at least 1 FV side dish option, but at most restaurants (60% of QSR; 70% of FSR), FV sides were never served by default. Substituting FV side dishes for French fries yielded an average estimated energy reduction of at least 170 calories. Conclusions Results highlight some healthy trends in the restaurant context, including the majority of children reporting non-negative attitudes about FV side dishes and the consistent availability of FV side dish options at leading QSR and FSR. Yet the minority of restaurants offer these FV sides by default. Promoting creative, appealing FV side dishes can result in healthier, less energy-dense meals for children. Substituting or displacing energy-dense default side dishes with such FV dishes show promise as part of continued, comprehensive efforts to increase the healthfulness of meals consumed by children in restaurant settings. PMID:24996545

Mesoscopic pairing without superconductivity

NASA Astrophysics Data System (ADS)

Hofmann, Johannes

2017-12-01

We discuss pairing signatures in mesoscopic nanowires with a variable attractive pairing interaction. Depending on the wire length, density, and interaction strength, these systems realize a simultaneous bulk-to-mesoscopic and BCS-BEC crossover, which we describe in terms of the parity parameter that quantifies the odd-even energy difference and generalizes the bulk Cooper pair binding energy to mesoscopic systems. We show that the parity parameter can be extracted from recent measurements of conductance oscillations in SrTiO3 nanowires by Cheng et al. [Nature (London) 521, 196 (2015), 10.1038/nature14398], where it marks the critical magnetic field that separates pair and single-particle currents. Our results place the experiment in the fluctuation-dominated mesoscopic regime on the BCS side of the crossover.

Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

DOE PAGES

Camacho-Forero, Luis E.; Smith, Taylor W.; Bertolini, Samuel; ...

2015-11-11

Due to their high energy density and reduced cost, lithium–sulfur batteries are promising alternatives for applications such as electrical vehicles. However, a number of technical challenges need to be overcome in order to make them feasible for commercial uses. These challenges arise from the battery highly interconnected chemistry, which besides the electrochemical reactions includes side reactions at both electrodes and migration of soluble polysulfide (PS) species produced at the cathode to the anode side. The presence of such PS species alters the already complex reactivity of the Li anode. In this paper, interfacial reactions occurring at the surface of Limore » metal anodes due to electrochemical instability of the electrolyte components and PS species are investigated with density functional theory and ab initio molecular dynamics methods. It is found that the bis(trifluoromethane)sulfonimide lithium salt reacts very fast when in contact with the Li surface, and anion decomposition precedes salt dissociation. The anion decomposition mechanisms are fully elucidated. Two of the typical solvents used in Li–S technology, 1,3-dioxolane and 1,2-dimethoxyethane, are found stable during the entire simulation length, in contrast with the case of ethylene carbonate that is rapidly decomposed by sequential 2- or 4-electron mechanisms. Finally, on the other hand, the fast reactivity of the soluble PS species alters the side reactions because the PS totally decomposes before any of the electrolyte components forming Li 2S on the anode surface.« less

High versus moderate energy use of bipolar fractional radiofrequency in the treatment of acne scars: a split-face double-blinded randomized control trial pilot study.

PubMed

Phothong, Weeranut; Wanitphakdeedecha, Rungsima; Sathaworawong, Angkana; Manuskiatti, Woraphong

2016-02-01

Bipolar fractional radiofrequency (FRF) device was firstly FDA-approved for treating atrophic acne scar in 2008 through the process of dermal coagulation and minimal epidermal ablation. The average energy at 60 mJ/pin was widely used to treat atrophic acne scars. However, the higher energy was delivered, the deeper ablation and coagulation were found. At present, the new generation of a device with bipolar FRF technology with electrode-pin tip was developed to maximize ability to deliver energy up to 100 mJ/pin. The objective of the study was to explore and compare the efficacy of utilizing high energy (100 mJ/pin) and moderate energy (60 mJ/pin) of bipolar fractional radiofrequency in treatment of atrophic acne scar in Asians. This is a split-face, double-blinded, randomized control trial, pilot study by using parallel group design technique. Thirty healthy subjects with Fitzpatrick skin phototype III-IV diagnosed as atrophic acne scares were enrolled. All subjects received four monthly sessions of bipolar FRF treatment. Left and right facial sides of individual patients were randomly assigned for different energy (high energy at 100 mJ/pin versus moderate energy at 60 mJ/pin). Acne scars improvement was blinded graded by dermatologist using global acne scarring score (GASS) which was subjectively evaluated at baseline, 1-, 3-, and 6-month follow-up. Objective scar analysis was also done using UVA-light video camera to measure scar volume, skin smoothness, and wrinkle at baseline, 3-, and 6-month follow-up after the last treatment. Side effects including pain, erythema, swelling, and crusting were also recorded. Thirty subjects completed the study with full 4-treatment course. The mean GASS of high energy side and moderate energy side was significantly reduced at 1-, 3-, and 6-month follow-up visits. At 1 month follow-visit, high energy side demonstrated significant improvement compared with moderate energy side (p = 0.03). Postinflammatory hyperpigmentation (PIH) developed in 21/120 sessions in high energy side (17.5 %) and 16/120 sessions in moderate energy side (13.3 %). Pain score and the duration of erythema after treatments were significant higher on the side that was treated with high energy. Bipolar FRF device was safe and effective in the treatment of atrophic acne scars in Asians. High energy setting demonstrated significant higher efficacy at 1 month follow-visit. However, the efficacy of both energy settings was comparable at 3- and 6-month follow-up. In addition, side effects were significantly more intense on the side treated with high energy.

Subvalvular pannus and thrombosis in a mitral valve prosthesis.

PubMed

Kim, Gun Ha; Yang, Dong Hyun; Kang, Joon-Won; Kim, Dae-Hee; Jung, Sung-Ho; Lim, Tae-Hwan

2016-01-01

A 69-year-old female underwent cardiac CT to evaluate prosthetic valve (PHV) dysfunction detected on echocardiography. A CT coronal and en face views of the mitral annular plane showed a low-density, mass-like lesion on the left atrial side of the PHV and a high-density, plate-like lesion on the left ventricular side of PHV. A repeat of the mitral valve replacement was performed, and preoperative CT findings of both the thrombus on the left atrial side and pannus formation on the LV side were confirmed in the operative findings. Copyright © 2016 Society of Cardiovascular Computed Tomography. Published by Elsevier Inc. All rights reserved.

Solvation thermodynamics of amino acid side chains on a short peptide backbone

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

Hajari, Timir; Vegt, Nico F. A. van der, E-mail: vandervegt@csi.tu-darmstadt.de

The hydration process of side chain analogue molecules differs from that of the actual amino acid side chains in peptides and proteins owing to the effects of the peptide backbone on the aqueous solvent environment. A recent molecular simulation study has provided evidence that all nonpolar side chains, attached to a short peptide backbone, are considerably less hydrophobic than the free side chain analogue molecules. In contrast to this, the hydrophilicity of the polar side chains is hardly affected by the backbone. To analyze the origin of these observations, we here present a molecular simulation study on temperature dependent solvationmore » free energies of nonpolar and polar side chains attached to a short peptide backbone. The estimated solvation entropies and enthalpies of the various amino acid side chains are compared with existing side chain analogue data. The solvation entropies and enthalpies of the polar side chains are negative, but in absolute magnitude smaller compared with the corresponding analogue data. The observed differences are large; however, owing to a nearly perfect enthalpy-entropy compensation, the solvation free energies of polar side chains remain largely unaffected by the peptide backbone. We find that a similar compensation does not apply to the nonpolar side chains; while the backbone greatly reduces the unfavorable solvation entropies, the solvation enthalpies are either more favorable or only marginally affected. This results in a very small unfavorable free energy cost, or even free energy gain, of solvating the nonpolar side chains in strong contrast to solvation of small hydrophobic or nonpolar molecules in bulk water. The solvation free energies of nonpolar side chains have been furthermore decomposed into a repulsive cavity formation contribution and an attractive dispersion free energy contribution. We find that cavity formation next to the peptide backbone is entropically favored over formation of similar sized nonpolar side chain cavities in bulk water, in agreement with earlier work in the literature on analysis of cavity fluctuations at nonpolar molecular surfaces. The cavity and dispersion interaction contributions correlate quite well with the solvent accessible surface area of the nonpolar side chains attached to the backbone. This correlation however is weak for the overall solvation free energies owing to the fact that the cavity and dispersion free energy contributions are almost exactly cancelling each other.« less

Solvation thermodynamics of amino acid side chains on a short peptide backbone

NASA Astrophysics Data System (ADS)

Hajari, Timir; van der Vegt, Nico F. A.

2015-04-01

The hydration process of side chain analogue molecules differs from that of the actual amino acid side chains in peptides and proteins owing to the effects of the peptide backbone on the aqueous solvent environment. A recent molecular simulation study has provided evidence that all nonpolar side chains, attached to a short peptide backbone, are considerably less hydrophobic than the free side chain analogue molecules. In contrast to this, the hydrophilicity of the polar side chains is hardly affected by the backbone. To analyze the origin of these observations, we here present a molecular simulation study on temperature dependent solvation free energies of nonpolar and polar side chains attached to a short peptide backbone. The estimated solvation entropies and enthalpies of the various amino acid side chains are compared with existing side chain analogue data. The solvation entropies and enthalpies of the polar side chains are negative, but in absolute magnitude smaller compared with the corresponding analogue data. The observed differences are large; however, owing to a nearly perfect enthalpy-entropy compensation, the solvation free energies of polar side chains remain largely unaffected by the peptide backbone. We find that a similar compensation does not apply to the nonpolar side chains; while the backbone greatly reduces the unfavorable solvation entropies, the solvation enthalpies are either more favorable or only marginally affected. This results in a very small unfavorable free energy cost, or even free energy gain, of solvating the nonpolar side chains in strong contrast to solvation of small hydrophobic or nonpolar molecules in bulk water. The solvation free energies of nonpolar side chains have been furthermore decomposed into a repulsive cavity formation contribution and an attractive dispersion free energy contribution. We find that cavity formation next to the peptide backbone is entropically favored over formation of similar sized nonpolar side chain cavities in bulk water, in agreement with earlier work in the literature on analysis of cavity fluctuations at nonpolar molecular surfaces. The cavity and dispersion interaction contributions correlate quite well with the solvent accessible surface area of the nonpolar side chains attached to the backbone. This correlation however is weak for the overall solvation free energies owing to the fact that the cavity and dispersion free energy contributions are almost exactly cancelling each other.

Design of demand side response model in energy internet demonstration park

NASA Astrophysics Data System (ADS)

Zhang, Q.; Liu, D. N.

2017-08-01

The implementation of demand side response can bring a lot of benefits to the power system, users and society, but there are still many problems in the actual operation. Firstly, this paper analyses the current situation and problems of demand side response. On this basis, this paper analyses the advantages of implementing demand side response in the energy Internet demonstration park. Finally, the paper designs three kinds of feasible demand side response modes in the energy Internet demonstration park.

A lateral-type spin-photodiode based on Fe/x-AlOx/p-InGaAs junctions with a refracting-facet side window

NASA Astrophysics Data System (ADS)

Roca, Ronel Christian; Nishizawa, Nozomi; Nishibayashi, Kazuhiro; Munekata, Hiro

2018-06-01

A lateral-type spin-photodiode having a refracting facet on a side edge of the device is proposed and demonstrated at room temperature. The light shed horizontally on the side of the device is refracted and introduced directly into a thin InGaAs active layer under the spin-detecting Fe contact in which spin-polarized carriers are generated and injected into the Fe contact through a crystalline AlOx tunnel barrier. Experiments have been carried out with a circular polarization spectrometry set up, through which the helicity-dependent photocurrent component, ΔI, is obtained with the conversion efficiency F ≈ 0.4%, where F is the ratio between ΔI and total photocurrent Iph. This value is the highest reported so far for pure lateral-type spin-photodiodes. It is discussed through the analysis with a model consisting of drift-diffusion and quantum tunneling equations that a factor that limits the F value is unoccupied spin-polarized density-of-states of Fe in energy region into which the spin-polarized electrons in a semiconductor are injected.

Wettability, Polarity, and Water Absorption of Holm Oak Leaves: Effect of Leaf Side and Age1[OPEN

PubMed Central

Fernández, Victoria; Sancho-Knapik, Domingo; Guzmán, Paula; Peguero-Pina, José Javier; Gil, Luis; Karabourniotis, George; Khayet, Mohamed; Fasseas, Costas; Heredia-Guerrero, José Alejandro; Heredia, Antonio; Gil-Pelegrín, Eustaquio

2014-01-01

Plant trichomes play important protective functions and may have a major influence on leaf surface wettability. With the aim of gaining insight into trichome structure, composition, and function in relation to water-plant surface interactions, we analyzed the adaxial and abaxial leaf surface of holm oak (Quercus ilex) as a model. By measuring the leaf water potential 24 h after the deposition of water drops onto abaxial and adaxial surfaces, evidence for water penetration through the upper leaf side was gained in young and mature leaves. The structure and chemical composition of the abaxial (always present) and adaxial (occurring only in young leaves) trichomes were analyzed by various microscopic and analytical procedures. The adaxial surfaces were wettable and had a high degree of water drop adhesion in contrast to the highly unwettable and water-repellent abaxial holm oak leaf sides. The surface free energy and solubility parameter decreased with leaf age, with higher values determined for the adaxial sides. All holm oak leaf trichomes were covered with a cuticle. The abaxial trichomes were composed of 8% soluble waxes, 49% cutin, and 43% polysaccharides. For the adaxial side, it is concluded that trichomes and the scars after trichome shedding contribute to water uptake, while the abaxial leaf side is highly hydrophobic due to its high degree of pubescence and different trichome structure, composition, and density. Results are interpreted in terms of water-plant surface interactions, plant surface physical chemistry, and plant ecophysiology. PMID:24913938

Improvement of vibration energy harvesters mechanical Q-factor through high density proof mass integration

NASA Astrophysics Data System (ADS)

Dompierre, A.; Fréchette, L. G.

2016-11-01

This paper reports on improvement of the mechanical Q-factor of resonant energy harvesters at ambient pressure via the use of tungsten proof masses by evaluating the impact of the mass size and density on the squeeze film damping. To this end, a simplified model is first proposed to evaluate cantilever beams deflection and the resulting fluid pressure build up between the mass and a near surface. The model, which accounts for simultaneous transverse and rotational motion of very long tip masses as well as for 2D fluid flow in the gap, is used to extract a scaling law for the device fluidic Q-factor Qf. This law states that Qf can be improved by either increasing the linear mass density of the tip mass or by reducing the side lengths compared to the gap height. The first approach is validated experimentally by adding a tungsten proof mass on a silicon based device and observing an improvement of the Q-factor by 103%, going from 430 to 871, while the resonance frequency drops from 457 to 127 Hz. In terms of fluidic Q-factor, this represents an increase from 562 to 1673. These results successfully demonstrate the benefits of integrating a tungsten mass to reduce the fluid losses while potentially reducing the device footprint.

X-ray Scattering Measurement of the Heat Capacity Ratio in Shock Compressed Matter

NASA Astrophysics Data System (ADS)

Fortmann, C.; Lee, H. J.; Doeppner, Tilo; Kritcher, A. L.; Landen, O. L.; Falcone, R. W.; Glenzer, S. H.

2011-10-01

We developed accurate x-ray scattering techniques to measure properties of matter under extreme conditions of density and temperature in intense laser-solid interaction experiments. We report on novel applications of x-ray scattering to measure the heat-capacity ratio γ =cp /cv of a Be plasma which determines the equation of state of the system. Ultraintense laser radiation is focussed onto both sides of a Be foil, creating two counterpropagating planar shock waves that collide in the target center. A second set of lasers produces Zn He- α radiation of 8.9 keV energy that scatters from the shock-compressed matter. We observe temperatures of 10eV and 15eV and mass densities of 5g/cm3 and 11g/cm3 before and after the shock collision. Applying the Rankine-Hugoniot relations for counterpropagating shocks we then infer γ as a function of density using only the measured mass compression ratios. Our results agree with equation of state models and DFT simulations. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. We acknowledge support from the Alexander von Humboldt-Foundation.

High-Energy-Density-Physics Studies for Inertial Confinement Fusion Applications

NASA Astrophysics Data System (ADS)

Hu, S. X.

2017-10-01

Accurate knowledge of the static, transport, and optical properties of high-energy-density (HED) plasmas is essential for reliably designing and understanding inertial confinement fusion (ICF) implosions. In the warm-dense-matter regime routinely accessed by low-adiabat ICF implosions, many-body strong-coupling and quantum electron degeneracy effects play an important role in determining plasma properties. The past several years have witnessed intense efforts to assess the importance of the microphysics of ICF targets, both theoretically and experimentally. On the theory side, first-principles methods based on quantum mechanics have been applied to investigate the properties of warm, dense plasmas. Specifically, self-consistent investigations have recently been performed on the equation of state, thermal conductivity, and opacity of a variety of ICF ablators such as polystyrene (CH), beryllium, carbon, and silicon over a wide range of densities and temperatures. In this talk, we will focus on the most-recent progress on these ab initio HED physics studies, which generally result in favorable comparisons with experiments. Upon incorporation into hydrocodes for ICF simulations, these first-principles ablator-plasma properties have produced significant differences over traditional models in predicting 1-D target performance of ICF implosions on OMEGA and direct-drive-ignition designs for the National Ignition Facility. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944. *In collaboration with L. A. Collins, T. R. Boehly, G. W. Collins, J. D. Kress, and V. N. Goncharov.

Hierarchical micron-sized mesoporous/macroporous graphene with well-tuned surface oxygen chemistry for high capacity and cycling stability Li-O2 battery.

PubMed

Zhou, Wei; Zhang, Hongzhang; Nie, Hongjiao; Ma, Yiwen; Zhang, Yining; Zhang, Huamin

2015-02-11

Nonaqueous Li-O2 battery is recognized as one of the most promising energy storage devices for electric vehicles due to its super-high energy density. At present, carbon or catalyst-supporting carbon materials are widely used for cathode materials of Li-O2 battery. However, the unique electrode reaction and complex side reactions lead to numerous hurdles that have to be overcome. The pore blocking caused by the solid products and the byproducts generated from the side reactions severely limit the capacity performance and cycling stability. Thus, there is a great need to develop carbon materials with optimized pore structure and tunable surface chemistry to meet the special requirement of Li-O2 battery. Here, we propose a strategy of vacuum-promoted thermal expansion to fabricate one micron-sized graphene matrix with a hierarchical meso-/macroporous structure, combining with a following deoxygenation treatment to adjust the surface chemistry by reducing the amount of oxygen and selectively removing partial unstable groups. The as-made graphene demonstrates dramatically tailored pore characteristics and a well-tuned surface chemical environment. When applied in Li-O2 battery as cathode, it exhibits an outstanding capacity up to 19 800 mA h g(-1) and is capable of enduring over 50 cycles with a curtaining capacity of 1000 mA h g(-1) at a current density of 1000 mA g(-1). This will provide a novel pathway for the design of cathodes for Li-O2 battery.

Cosmic selection rule for the glueball dark matter relic density

DOE PAGES

Soni, Amarjit; Xiao, Huangyu; Zhang, Yue

2017-10-16

Here, we point out a unique mechanism to produce the relic abundance for the glueball dark matter from a gauged SU(N) d hidden sector which is bridged to the standard model sector through heavy vectorlike quarks colored under gauge interactions from both sides. A necessary ingredient of our assumption is that the vectorlike quarks, produced either thermally or nonthermally, are abundant enough to dominate the universe for some time in the early universe. They later undergo dark color confinement and form unstable vectorlike-quarkonium states which annihilate decay and reheat the visible and dark sectors. The ratio of entropy dumped intomore » two sectors and the final energy budget in the dark glueballs is only determined by low energy parameters, including the intrinsic scale of the dark SU(N) d, Λ d, and number of dark colors, N d, but depend weakly on parameters in the ultraviolet such as the vectorlike quark mass or the initial condition. We call this a cosmic selection rule for the glueball dark matter relic density.« less

Simulated full-waveform lidar compared to Riegl VZ-400 terrestrial laser scans

NASA Astrophysics Data System (ADS)

Kim, Angela M.; Olsen, Richard C.; Béland, Martin

2016-05-01

A 3-D Monte Carlo ray-tracing simulation of LiDAR propagation models the reflection, transmission and ab- sorption interactions of laser energy with materials in a simulated scene. In this presentation, a model scene consisting of a single Victorian Boxwood (Pittosporum undulatum) tree is generated by the high-fidelity tree voxel model VoxLAD using high-spatial resolution point cloud data from a Riegl VZ-400 terrestrial laser scanner. The VoxLAD model uses terrestrial LiDAR scanner data to determine Leaf Area Density (LAD) measurements for small volume voxels (20 cm sides) of a single tree canopy. VoxLAD is also used in a non-traditional fashion in this case to generate a voxel model of wood density. Information from the VoxLAD model is used within the LiDAR simulation to determine the probability of LiDAR energy interacting with materials at a given voxel location. The LiDAR simulation is defined to replicate the scanning arrangement of the Riegl VZ-400; the resulting simulated full-waveform LiDAR signals compare favorably to those obtained with the Riegl VZ-400 terrestrial laser scanner.

Reaction chemistry in rechargeable Li-O2 batteries.

PubMed

Lim, Hee-Dae; Lee, Byungju; Bae, Youngjoon; Park, Hyeokjun; Ko, Youngmin; Kim, Haegyeom; Kim, Jinsoo; Kang, Kisuk

2017-05-22

The seemingly simple reaction of Li-O 2 batteries involving lithium and oxygen makes this chemistry attractive for high-energy-density storage systems; however, achieving this reaction in practical rechargeable Li-O 2 batteries has proven difficult. The reaction paths leading to the final Li 2 O 2 discharge products can be greatly affected by the operating conditions or environment, which often results in major side reactions. Recent research findings have begun to reveal how the reaction paths may be affected by the surrounding conditions and to uncover the factors contributing to the difficulty in achieving the reactions of lithium and oxygen. This progress report describes the current state of understanding of the electrode reaction mechanisms in Li-O 2 batteries; the factors that affect reaction pathways; and the effect of cell components such as solvents, salts, additives, and catalysts on the discharge product and its decomposition during charging. This comprehensive review of the recent progress in understanding the reaction chemistry of the Li-O 2 system will serve as guidelines for future research and aid in the development of reliable high-energy-density rechargeable Li-O 2 batteries.

Cosmic selection rule for the glueball dark matter relic density

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

Soni, Amarjit; Xiao, Huangyu; Zhang, Yue

Here, we point out a unique mechanism to produce the relic abundance for the glueball dark matter from a gauged SU(N) d hidden sector which is bridged to the standard model sector through heavy vectorlike quarks colored under gauge interactions from both sides. A necessary ingredient of our assumption is that the vectorlike quarks, produced either thermally or nonthermally, are abundant enough to dominate the universe for some time in the early universe. They later undergo dark color confinement and form unstable vectorlike-quarkonium states which annihilate decay and reheat the visible and dark sectors. The ratio of entropy dumped intomore » two sectors and the final energy budget in the dark glueballs is only determined by low energy parameters, including the intrinsic scale of the dark SU(N) d, Λ d, and number of dark colors, N d, but depend weakly on parameters in the ultraviolet such as the vectorlike quark mass or the initial condition. We call this a cosmic selection rule for the glueball dark matter relic density.« less

Energization of the Ring Current through Convection of Substorm Enhancements of the Plasma Sheet Source.

NASA Astrophysics Data System (ADS)

Menz, A.; Kistler, L. M.; Mouikis, C.; Spence, H. E.; Henderson, M. G.; Matsui, H.

2017-12-01

It has been shown that electric field strength and night-side plasma sheet density are the two best predictors of the adiabatic energy gain of the ring current during geomagnetic storms (Liemohn and Khazanov, 2005). While H+ dominates the ring current during quiet times, O+ can contribute substantially during geomagnetic storms. Substorm activity provides a mechanism to enhance the energy density of O+ in the plasma sheet during geomagnetic storms, which is then convected adiabatically into the inner-magnetosphere. Using the Van Allen Probes data in the the plasma sheet source region (defined as L>5.5 during storms) and the inner magnetosphere, along with LANL-GEO data to identify substorm injection times, we show that adiabatic convection of O+ enhancements in the source region can explain the observed enhancements in the inner magnetosphere. We use the UNH-IMEF electric field model to calculate drift times from the source region to the inner magnetosphere to test whether enhancements in the inner-magnetosphere can be explained by dipolarization driven enhancements in the plasma sheet source hours before.

Phase Transition in Biopolymer Hydrogels Based on Glycine (g), Valine (v), Proline (p), and Isoleucine (i)

NASA Astrophysics Data System (ADS)

Lee, Jonghwi; Urry, Dan W.; Macosko, Christopher W.

2000-03-01

Selectively modified elastic protein-based polymers demonstrate diverse energy conversions by means of the control of a phase transition resulting from the sensitivity to stimuli of the hydrophobic association. Among these polymers, poly(GVGVP), poly(GVGIP) and analogues of poly(GVGVP) containing carboxylic acid or amino functional groups as side chains were cross-linked and their swelling behavior was studied. Regardless of cross-linking method, reversible phase transitions can be observed in the swelling of all cross-linked polymers by changing temperature and pH, where relevant. Decreased cross-link density leads to increased swelling ratio as the transition becomes more pronounced. Fibers, chemically cross-linked after formation, exhibit anisotropic dimensional changes on changing the temperature. Gamma-irradiation cross-linked poly(GVGVP) exhibited a more distinct phase transition than modified poly(GVGVP) with ion pairs between side chains, which were partially converted to amide cross-links.

A Flexible Solid Electrolyte Interphase Layer for Long-Life Lithium Metal Anodes.

PubMed

Li, Nian-Wu; Shi, Yang; Yin, Ya-Xia; Zeng, Xian-Xiang; Li, Jin-Yi; Li, Cong-Ju; Wan, Li-Jun; Wen, Rui; Guo, Yu-Guo

2018-02-05

Lithium (Li) metal is a promising anode material for high-energy density batteries. However, the unstable and static solid electrolyte interphase (SEI) can be destroyed by the dynamic Li plating/stripping behavior on the Li anode surface, leading to side reactions and Li dendrites growth. Herein, we design a smart Li polyacrylic acid (LiPAA) SEI layer high elasticity to address the dynamic Li plating/stripping processes by self-adapting interface regulation, which is demonstrated by in situ AFM. With the high binding ability and excellent stability of the LiPAA polymer, the smart SEI can significantly reduce the side reactions and improve battery safety markedly. Stable cycling of 700 h is achieved in the LiPAA-Li/LiPAA-Li symmetrical cell. The innovative strategy of self-adapting SEI design is broadly applicable, providing opportunities for use in Li metal anodes. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Measurement of inflight shell areal density perturbations in NIF capsule implosions near peak velocity

NASA Astrophysics Data System (ADS)

Hammel, B. A.; Pickworth, L.; Smalyuk, V.; Macphee, A.; Scott, H. A.; Robey, H.; Barrios, M.; Regan, S. P.

2015-11-01

Quantitative measurements of shell-RhoR perturbations in capsules near peak implosion velocity (PV) are challenging. An external backlighter samples both sides of the shell, unless a re-entrant cone is used (potentially perturbing implosion). Emission from the hot core, after shock-stagnation and prior to PV, has been used as a self-backlighter, providing a means to sample one side of the capsule. Adding high-Z gas (~ 1% Ar) to the capsule fill in Symcaps (4He), has produced a continuum backlighter with significant increase in emission at photon energies ~ 8 keV over nominal fills. From images of the transmitted self-emission, above and below the K-edge of an internally doped Cu layer, we infer the growth at PV of imposed perturbations (100 nm amplitude, mode 40). Prepared by LLNL under Contract DE-AC52-07NA27344.

Influence of acceptor on charge mobility in stacked π-conjugated polymers

NASA Astrophysics Data System (ADS)

Sun, Shih-Jye; Menšík, Miroslav; Toman, Petr; Gagliardi, Alessio; Král, Karel

2018-02-01

We present a quantum molecular model to calculate mobility of π-stacked P3HT polymer layers with electron acceptor dopants coupled next to side groups in random position with respect to the linear chain. The hole density, the acceptor LUMO energy and the hybridization transfer integral between the acceptor and polymer were found to be very critical factors to the final hole mobility. For a dopant LUMO energy close and high above the top of the polymer valence band we have found a significant mobility increase with the hole concentration and with the dopant LUMO energy approaching the top of the polymer valence band. Higher mobility was achieved for small values of hybridization transfer integral between polymer and the acceptor, corresponding to the case of weakly bound acceptor. Strong couplings between the polymer and the acceptor with Coulomb repulsion interactions induced from the electron localizations was found to suppress the hole mobility.

Competing spin density wave, collinear, and helical magnetism in Fe 1 + x Te

DOE PAGES

Stock, C.; Rodriguez, E. E.; Bourges, P.; ...

2017-04-07

The Fe 1+xTe phase diagram consists of two distinct magnetic structures with collinear order present at low interstitial iron concentrations and a helical phase at large values of x with these phases separated by a Lifshitz point. In this paper, we use unpolarized single-crystal diffraction to confirm the helical phase for large interstitial iron concentrations and polarized single-crystal diffraction to demonstrate the collinear order for the iron-deficient side of the Fe 1+xTe phase diagram. Polarized neutron inelastic scattering shows that the fluctuations associated with this collinear order are predominately transverse at low-energy transfers, consistent with a localized magnetic moment picture.more » We then apply neutron inelastic scattering and polarization analysis to investigate the dynamics and structure near the boundary between collinear and helical orders in the Fe 1+xTe phase diagram. We first show that the phase separating collinear and helical orders is characterized by a spin density wave with a single propagation wave vector of (~0.45, 0, 0.5). We do not observe harmonics or the presence of a charge density wave. The magnetic fluctuations associated with this wave vector are different from the collinear phase, being strongly longitudinal in nature and correlated anisotropically in the (H,K) plane. The excitations preserve the C 4 symmetry of the lattice but display different widths in momentum along the two tetragonal directions at low-energy transfers. Finally, while the low-energy excitations and minimal magnetic phase diagram can be understood in terms of localized interactions, we suggest that the presence of the density wave phase implies the importance of electronic and orbital properties.« less

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

PubMed

Blood-Forsythe, Martin A; Markovich, Thomas; DiStasio, Robert A; Car, Roberto; Aspuru-Guzik, Alán

2016-03-01

An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate models for including dispersion into density functional theory (DFT) is the range-separated many-body dispersion (MBD) method [A. Ambrosetti et al. , J. Chem. Phys. , 2014, 140 , 18A508], in which the correlation energy is modeled at short-range by a semi-local density functional and at long-range by a model system of coupled quantum harmonic oscillators. In this work, we develop analytical gradients of the MBD energy with respect to nuclear coordinates, including all implicit coordinate dependencies arising from the partitioning of the charge density into Hirshfeld effective volumes. To demonstrate the efficiency and accuracy of these MBD gradients for geometry optimizations of systems with intermolecular and intramolecular interactions, we optimized conformers of the benzene dimer and isolated small peptides with aromatic side-chains. We find excellent agreement with the wavefunction theory reference geometries of these systems (at a fraction of the computational cost) and find that MBD consistently outperforms the popular TS and D3(BJ) dispersion corrections. To demonstrate the performance of the MBD model on a larger system with supramolecular interactions, we optimized the C 60 @C 60 H 28 buckyball catcher host-guest complex. In our analysis, we also find that neglecting the implicit nuclear coordinate dependence arising from the charge density partitioning, as has been done in prior numerical treatments, leads to an unacceptable error in the MBD forces, with relative errors of ∼20% (on average) that can extend well beyond 100%.

Competing spin density wave, collinear, and helical magnetism in Fe 1 + x Te

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

Stock, C.; Rodriguez, E. E.; Bourges, P.

The Fe 1+xTe phase diagram consists of two distinct magnetic structures with collinear order present at low interstitial iron concentrations and a helical phase at large values of x with these phases separated by a Lifshitz point. In this paper, we use unpolarized single-crystal diffraction to confirm the helical phase for large interstitial iron concentrations and polarized single-crystal diffraction to demonstrate the collinear order for the iron-deficient side of the Fe 1+xTe phase diagram. Polarized neutron inelastic scattering shows that the fluctuations associated with this collinear order are predominately transverse at low-energy transfers, consistent with a localized magnetic moment picture.more » We then apply neutron inelastic scattering and polarization analysis to investigate the dynamics and structure near the boundary between collinear and helical orders in the Fe 1+xTe phase diagram. We first show that the phase separating collinear and helical orders is characterized by a spin density wave with a single propagation wave vector of (~0.45, 0, 0.5). We do not observe harmonics or the presence of a charge density wave. The magnetic fluctuations associated with this wave vector are different from the collinear phase, being strongly longitudinal in nature and correlated anisotropically in the (H,K) plane. The excitations preserve the C 4 symmetry of the lattice but display different widths in momentum along the two tetragonal directions at low-energy transfers. Finally, while the low-energy excitations and minimal magnetic phase diagram can be understood in terms of localized interactions, we suggest that the presence of the density wave phase implies the importance of electronic and orbital properties.« less

Competing spin density wave, collinear, and helical magnetism in Fe1 +xTe

NASA Astrophysics Data System (ADS)

Stock, C.; Rodriguez, E. E.; Bourges, P.; Ewings, R. A.; Cao, H.; Chi, S.; Rodriguez-Rivera, J. A.; Green, M. A.

2017-04-01

The Fe1 +xTe phase diagram consists of two distinct magnetic structures with collinear order present at low interstitial iron concentrations and a helical phase at large values of x with these phases separated by a Lifshitz point. We use unpolarized single-crystal diffraction to confirm the helical phase for large interstitial iron concentrations and polarized single-crystal diffraction to demonstrate the collinear order for the iron-deficient side of the Fe1 +xTe phase diagram. Polarized neutron inelastic scattering shows that the fluctuations associated with this collinear order are predominately transverse at low-energy transfers, consistent with a localized magnetic moment picture. We then apply neutron inelastic scattering and polarization analysis to investigate the dynamics and structure near the boundary between collinear and helical orders in the Fe1 +xTe phase diagram. We first show that the phase separating collinear and helical orders is characterized by a spin density wave with a single propagation wave vector of (˜0.45 , 0, 0.5). We do not observe harmonics or the presence of a charge density wave. The magnetic fluctuations associated with this wave vector are different from the collinear phase, being strongly longitudinal in nature and correlated anisotropically in the (H ,K ) plane. The excitations preserve the C4 symmetry of the lattice but display different widths in momentum along the two tetragonal directions at low-energy transfers. While the low-energy excitations and minimal magnetic phase diagram can be understood in terms of localized interactions, we suggest that the presence of the density wave phase implies the importance of electronic and orbital properties.

Ising antiferromagnet on a finite triangular lattice with free boundary conditions

NASA Astrophysics Data System (ADS)

Kim, Seung-Yeon

2015-11-01

The exact integer values for the density of states of the Ising model on an equilateral triangular lattice with free boundary conditions are evaluated up to L = 24 spins on a side for the first time by using the microcanonical transfer matrix. The total number of states is 2 N s = 2300 ≈ 2.037 × 1090 for L = 24, where N s = L( L+1)/2 is the number of spins. Classifying all 2300 spin states according to their energy values is an enormous work. From the density of states, the exact partition function zeros in the complex temperature plane of the triangular-lattice Ising model are evaluated. Using the density of states and the partition function zeros, we investigate the properties of the triangularlattice Ising antiferromagnet. The scaling behavior of the ground-state entropy and the form of the correlation length at T = 0 are studied for the triangular-lattice Ising antiferromagnet with free boundary conditions. Also, the scaling behavior of the Fisher edge singularity is investigated.

Interference evidence for Rashba-type spin splitting on a semimetallic WT e 2 surface

DOE PAGES

Li, Qing; Yan, Jiaqiang; Yang, Biao; ...

2016-09-13

Here, semimetallic tungsten ditelluride displays an extremely large nonsaturating magnetoresistance, which is thought to arise from the perfect n–p charge compensation with low carrier densities in WTe 2. We find a strong Rashba spin-orbit effect in density functional calculations due to the noncentrosymmetric structure. This lifts twofold spin degeneracy of the bands. A prominent umklapp interference pattern is observed by our scanning tunneling microscopic measurements at 4.2 K, which differs distinctly from the surface atomic structure demonstrated at 77 K. The energy dependence of umklapp interference shows a strong correspondence with densities of states integrated from ARPES measurement, manifesting amore » fact that the bands are spin-split on the opposite sides of Γ. Spectroscopic survey reveals the electron/hole asymmetry changes alternately with lateral locations along the b axis, providing a microscopic picture for double-carrier transport of semimetallic WTe 2. The conclusion is further supported by our ARPES results and Shubnikov–de Haas (SdH) oscillations measurements.« less

Ion and electron sheath characteristics in a low density and low temperature plasma

NASA Astrophysics Data System (ADS)

Borgohain, Binita; Bailung, H.

2017-11-01

Ion and electron sheath characteristics in a low electron temperature (Te ˜ 0.25-0.40 eV) and density (ne ˜ 106-107 cm-3) plasma are described. The plasma is produced in the experimental volume through diffusion from a hot cathode discharge plasma source by using a magnetic filter. The electron energy distribution function in the experimental plasma volume is measured to be a narrow Maxwellian distribution indicating the absence of primary and energetic electrons which are decoupled in the source side by the cusp magnetic field near the filter. An emissive probe is used to measure the sheath potential profiles in front of a metal plate biased negative and positive with respect to the plasma potential. For a positive plate bias, the electron density decreases considerably and the electron sheath expands with a longer presheath region compared to the ion sheath. The sheath potential structures are found to follow the Debye sheath model.

Substorm-related thermospheric density and wind disturbances

NASA Astrophysics Data System (ADS)

Ritter, P.; Luhr, H.; Doornbos, E. N.

2009-12-01

The input of energy and momentum from the magnetosphere is most efficiently coupled into the high latitude ionosphere-thermosphere. The phenomenon we are focusing on here is the magnetospheric substorm. This paper presents substorm related observations of the thermosphere derived from the CHAMP satellite. With its sensitive accelerometer the satellite can measure the air density and zonal winds. Based on a large number of substorm events the average high and low latitude thermosphere response to substorm onsets was deduced. During magnetic substorms the thermospheric density is enhanced first at high latitudes. Then the disturbance travels at sonic speed to lower latitudes, and 3-4 hours later the bulge reaches the equator on the night side. Under the influence of the Coriolis force the traveling atmospheric disturbance (TAD) is deflected westward. In accordance with present-day atmospheric models the disturbance zonal wind velocities during substorms are close to zero near the equator before midnight and attain moderate westward velocities after midnight. In general, the wind system is only weakly perturbed by substorms.

Residues with similar hexagon neighborhoods share similar side-chain conformations.

PubMed

Li, Shuai Cheng; Bu, Dongbo; Li, Ming

2012-01-01

We present in this study a new approach to code protein side-chain conformations into hexagon substructures. Classical side-chain packing methods consist of two steps: first, side-chain conformations, known as rotamers, are extracted from known protein structures as candidates for each residue; second, a searching method along with an energy function is used to resolve conflicts among residues and to optimize the combinations of side chain conformations for all residues. These methods benefit from the fact that the number of possible side-chain conformations is limited, and the rotamer candidates are readily extracted; however, these methods also suffer from the inaccuracy of energy functions. Inspired by threading and Ab Initio approaches to protein structure prediction, we propose to use hexagon substructures to implicitly capture subtle issues of energy functions. Our initial results indicate that even without guidance from an energy function, hexagon structures alone can capture side-chain conformations at an accuracy of 83.8 percent, higher than 82.6 percent by the state-of-art side-chain packing methods.

Dry texturing of solar cells

DOEpatents

Sopori, B.L.

1994-10-25

A textured backside of a semiconductor device for increasing light scattering and absorption in a semiconductor substrate is accomplished by applying infrared radiation to the front side of a semiconductor substrate that has a metal layer deposited on its backside in a time-energy profile that first produces pits in the backside surface and then produces a thin, highly reflective, low resistivity, epitaxial alloy layer over the entire area of the interface between the semiconductor substrate and a metal contact layer. The time-energy profile includes ramping up to a first energy level and holding for a period of time to create the desired pit size and density and then rapidly increasing the energy to a second level in which the entire interface area is melted and alloyed quickly. After holding the second energy level for a sufficient time to develop the thin alloy layer over the entire interface area, the energy is ramped down to allow epitaxial crystal growth in the alloy layer. The result is a textured backside on an optically reflective, low resistivity alloy interface between the semiconductor substrate and the metal electrical contact layer. 9 figs.

Dry texturing of solar cells

DOEpatents

Sopori, Bhushan L.

1994-01-01

A textured backside of a semiconductor device for increasing light scattering and absorption in a semiconductor substrate is accomplished by applying infrared radiation to the front side of a semiconductor substrate that has a metal layer deposited on its backside in a time-energy profile that first produces pits in the backside surface and then produces a thin, highly reflective, low resistivity, epitaxial alloy layer over the entire area of the interface between the semiconductor substrate and a metal contact layer. The time-energy profile includes ramping up to a first energy level and holding for a period of time to create the desired pit size and density and then rapidly increasing the energy to a second level in which the entire interface area is melted and alloyed quickly. After holding the second energy level for a sufficient time to develop the thin alloy layer over the entire interface area, the energy is ramped down to allow epitaxial crystal growth in the alloy layer. The result is a textured backside an optically reflective, low resistivity alloy interface between the semiconductor substrate and the metal electrical contact layer.

Juvenile anadromous salmonid production in upper Columbia River side channels with different levels of hydrological connection

USGS Publications Warehouse

Martens, Kyle D.; Connolly, Patrick J.

2014-01-01

We examined the contribution of three types of side channels based on their hydrologic connectivity (seasonally disconnected, partially connected, and connected) to production of juvenile anadromous salmonids. Juvenile steelhead Oncorhynchus mykiss and Chinook Salmon O. tshawytscha were found in all three of these side channel types and in each year of the study. Upon connection with the main stem at high flows, the seasonally disconnected side channels experienced an emptying out of the previous year's fish while filling with young-of-year fish during the 2- to 4-month period of hydrologic connection. There were no differences between the densities of juvenile steelhead and Chinook Salmon and the rate of smolts produced among the three types of side channels. Recently reintroduced Coho Salmon O. kisutch had sporadic presence and abundance in partially and connected side channels, but the smolt production rate was over two times that of steelhead and Chinook Salmon in seasonally disconnected side channels. Within seasonally disconnected side channels, young-of-year salmonids in deep pools (≥100 cm) had greater survival than those in shallow pools (<100 cm). Densities of juvenile steelhead in all side channel types were similar to those in tributaries and were higher than in main-stem lateral margins. Juvenile Chinook Salmon densities were higher in side channels than in both tributary and main-stem lateral margins. Our results suggest that improving quality of pool habitat within seasonally disconnected side channels can result in improved survival for juvenile anadromous salmonids during the period of disconnection. Habitat improvement in these seasonally disconnected side channels should be recognized as a worthy restoration strategy, especially when full connectivity of side channels may not be a feasible target (e.g., through lack of water availability) or when full connectivity may present too high a risk (e.g., flooding, stream capture, bank destabilization).

Planning Training Workload in Football Using Small-Sided Games' Density.

PubMed

Sangnier, Sebastien; Cotte, Thierry; Brachet, Olivier; Coquart, Jeremy; Tourny, Claire

2018-05-08

Sangnier, S, Cotte, T, Brachet, O, Coquart, J, and Tourny, C. Planning training workload in football using small-sided games density. J Strength Cond Res XX(X): 000-000, 2018-To develop the physical qualities, the small-sided games' (SSGs) density may be essential in soccer. Small-sided games are games in which the pitch size, players' number, and rules are different to those for traditional soccer matches. The purpose was to assess the relation between training workload and SSGs' density. The 33 densities data (41 practice games and 3 full games) were analyzed through global positioning system (GPS) data collected from 25 professional soccer players (80.7 ± 7.0 kg; 1.83 ± 0.05 m; 26.4 ± 4.9 years). From total distance, distance metabolic power, sprint distance, and acceleration distance, the data GPS were divided into 4 categories: endurance, power, speed, and strength. Statistical analysis compared the relation between GPS values and SSGs' densities, and 3 methods were applied to assess models (R-squared, root-mean-square error, and Akaike information criterion). The results suggest that all the GPS data match the player's essential athletic skills. They were all correlated with the game's density. Acceleration distance, deceleration distance, metabolic power, and total distance followed a logarithmic regression model, whereas distance and number of sprints follow a linear regression model. The research reveals options to monitor the training workload. Coaches could anticipate the load resulting from the SSGs and adjust the field size to the players' number. Taking into account the field size during SSGs enables coaches to target the most favorable density for developing expected physical qualities. Calibrating intensity during SSGs would allow coaches to assess each athletic skill in the same conditions of intensity as in the competition.

Maximum density echogram analysis : a novel approach to study the characteristics of oblique echoes observed by MARSIS/Mars Express

NASA Astrophysics Data System (ADS)

P, M.; Narukull, V. R.; Rao, S. V. B.

2017-12-01

The ionograms of the Mars Advance Radar for Subsurface and Ionospheric Sounding (MARSIS) instrument aboard Mars Express spacecraft show vertical and oblique echoes from the Martian ionosphere. The vertical echoes are from the normal ionosphere while the oblique echoes are believed to be from ionization bulges that occur in regions of strong vertical magnetic fields. These oblique echoes appear as downward facing hyperbolas when plotted as radargram (at 1.9 MHz), which is a color coded plot of apparent altitude as a function of time at a single frequency. In order to extract further information from these ionization bulges, we considered the peak density of the oblique echoes and plotted them in a format similar to a radargram and called it as a 'maximum density radargram' (MDR). Thus, an MDR shows the peak densities in entire ionization bulge. This analysis revealed several new aspects of the ionization bulges. We found that there is an asymmetry in the ionization bulge so that the density on one side of the hyperbola is different than the other side. In some cases, the density on the same side of the hyperbola, between the edge and apex, changes. Occasionally, the radargrams show only one side of the hyperbola, while the MDRs show a full hyperbola. When the density structures are repeatedly observed over the same location with a few days interval, the MDR analysis shows that the density inside the bulge varies from one pass to another. Finally, the ionization bulges in the MDR displays are clearly observed on several nights. Several of these nighttime bulges were not apparent in radargram analysis. These observations are discussed in the light of current understanding on the ionization bulges.

Global multi-dimensional modeling of ionospheric electron density using GNSS measurements and IRI model

NASA Astrophysics Data System (ADS)

Alizadeh, M.; Schuh, H.; Schmidt, M. G.

2012-12-01

In the last decades Global Navigation Satellite System (GNSS) has turned into a promising tool for probing the ionosphere. The classical input data for developing Global Ionosphere Maps (GIM) is obtained from the dual-frequency GNSS observations. Simultaneous observations of GNSS code or carrier phase at each frequency is used to form a geometric-free linear combination which contains only the ionospheric refraction term and the differential inter-frequency hardware delays. To relate the ionospheric observable to the electron density, a model is used that represents an altitude-dependent distribution of the electron density. This study aims at developing a global multi-dimensional model of the electron density using simulated GNSS observations from about 150 International GNSS Service (IGS) ground stations. Due to the fact that IGS stations are in-homogenously distributed around the world and the accuracy and reliability of the developed models are considerably lower in the area not well covered with IGS ground stations, the International Reference Ionosphere (IRI) model has been used as a background model. The correction term is estimated by applying spherical harmonics expansion to the GNSS ionospheric observable. Within this study this observable is related to the electron density using different functions for the bottom-side and top-side ionosphere. The bottom-side ionosphere is represented by an alpha-Chapman function and the top-side ionosphere is represented using the newly proposed Vary-Chap function.aximum electron density, IRI background model (elec/m3), day 202 - 2010, 0 UT eight of maximum electron density, IRI background model (km), day 202 - 2010, 0 UT

An Inexpensive Aqueous Flow Battery for Large-Scale Electrical Energy Storage Based on Water-Soluble Organic Redox Couples

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

Yang, B; Hoober-Burkhardt, L; Wang, F

We introduce a novel Organic Redox Flow Battery (ORBAT), for Meeting the demanding requirements of cost, eco-friendliness, and durability for large-scale energy storage. ORBAT employs two different water-soluble organic redox couples on the positive and negative side of a flow battery. Redox couples such as quinones are particularly attractive for this application. No precious metal catalyst is needed because of the fast proton-coupled electron transfer processes. Furthermore, in acid media, the quinones exhibit good chemical stability. These properties render quinone-based redox couples very attractive for high-efficiency metal-free rechargeable batteries. We demonstrate the rechargeability of ORBAT with anthraquinone-2-sulfonic acid or anthraquinone-2,6-disulfonicmore » acid on the negative side, and 1,2-dihydrobenzoquinone- 3,5-disulfonic acid on the positive side. The ORBAT cell uses a membrane-electrode assembly configuration similar to that used in polymer electrolyte fuel cells. Such a battery can be charged and discharged multiple times at high faradaic efficiency without any noticeable degradation of performance. We show that solubility and mass transport properties of the reactants and products are paramount to achieving high current densities and high efficiency. The ORBAT configuration presents a unique opportunity for developing an inexpensive and sustainable metal-free rechargeable battery for large-scale electrical energy storage. (C) The Author(s) 2014. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.orgilicenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. All rights reserved.« less

Performance evaluation of tubular fuel cells fuelled by pulverized graphite

NASA Astrophysics Data System (ADS)

Kim, Jong-Pil; Lim, Ho; Jeon, Chung-Hwan; Chang, Young-June; Koh, Kwang-Nak; Choi, Soon-Mok; Song, Ju-Hun

A fuel cell fuelled by carbonaceous graphite is proposed. The tubular fuel cell, with the carbon in a fixed-bed form on the anode side, is employed to convert directly the chemical energy of carbon into electricity. Surface platinum electrodes are coated on the cell electrolyte, which is a yttria-stabilized zirconia (YSZ) tube of 1.5 mm thickness. The effect of using different sizes of graphite powder (in the range 0-180 μm) as fuel is analyzed. Power density and actual open-circuit voltage (OCV) values are measured as the temperature is varied from 0 to 950 °C. The cell provides a maximum power density of 16.8 mW cm -2 and an OCV of 1.115 V at the highest temperature condition (950 °C) tested in this study.

Dominance of hole-boring radiation pressure acceleration regime with thin ribbon of ionized solid hydrogen

NASA Astrophysics Data System (ADS)

Psikal, J.; Matys, M.

2018-04-01

Laser-driven proton acceleration from novel cryogenic hydrogen target of the thickness of tens of microns irradiated by multiPW laser pulse is investigated here for relevant laser parameters accessible in near future. It is demonstrated that the efficiency of proton acceleration from relatively thick hydrogen solid ribbon largely exceeds the acceleration efficiency for a thinner ionized plastic foil, which can be explained by enhanced hole boring (HB) driven by laser ponderomotive force in the case of light ions and lower target density. Three-dimensional particle-in-cell (PIC) simulations of laser pulse interaction with relatively thick hydrogen target show larger energies of protons accelerated in the target interior during the HB phase and reduced energies of protons accelerated from the rear side of the target by quasistatic electric field compared with the results obtained from two-dimensional PIC calculations. Linearly and circularly polarized multiPW laser pulses of duration exceeding 100 fs show similar performance in terms of proton acceleration from both the target interior as well as from the rear side of the target. When ultrashort pulse (∼30 fs) is assumed, the number of accelerated protons from the target interior is substantially reduced.

Influence of Trp flipping on carbohydrate binding in lectins. An example on Aleuria aurantia lectin AAL.

PubMed

Houser, Josef; Kozmon, Stanislav; Mishra, Deepti; Mishra, Sushil K; Romano, Patrick R; Wimmerová, Michaela; Koča, Jaroslav

2017-01-01

Protein-carbohydrate interactions are very often mediated by the stacking CH-π interactions involving the side chains of aromatic amino acids such as tryptophan (Trp), tyrosine (Tyr) or phenylalanine (Phe). Especially suitable for stacking is the Trp residue. Analysis of the PDB database shows Trp stacking for 265 carbohydrate or carbohydrate like ligands in 5 208 Trp containing motives. An appropriate model system to study such an interaction is the AAL lectin family where the stacking interactions play a crucial role and are thought to be a driving force for carbohydrate binding. In this study we present data showing a novel finding in the stacking interaction of the AAL Trp side chain with the carbohydrate. High resolution X-ray structure of the AAL lectin from Aleuria aurantia with α-methyl-l-fucoside ligand shows two possible Trp side chain conformations with the same occupation in electron density. The in silico data shows that the conformation of the Trp side chain does not influence the interaction energy despite the fact that each conformation creates interactions with different carbohydrate CH groups. Moreover, the PDB data search shows that the conformations are almost equally distributed across all Trp-carbohydrate complexes, which would suggest no substantial preference for one conformation over another.

Reaction mechanism of dimethyl ether carbonylation to methyl acetate over mordenite – a combined DFT/experimental study

DOE PAGES

Rasmussen, D. B.; Christensen, J. M.; Temel, B.; ...

2017-01-23

The reaction mechanism of dimethyl ether carbonylation to methyl acetate over mordenite was studied theoretically with periodic density functional theory calculations including dispersion forces and experimentally in a fixed bed flow reactor at pressures between 10 and 100 bar, dimethyl ether concentrations in CO between 0.2 and 2.0%, and at a temperature of 438 K. The theoretical study showed that the reaction of CO with surface methyl groups, the rate-limiting step, is faster in the eight-membered side pockets than in the twelve-membered main channel of the zeolite; the subsequent reaction of dimethyl ether with surface acetyl to form methyl acetatemore » was demonstrated to occur with low energy barriers in both the side pockets and in the main channel. Here, the present analysis has thus identified a path, where the entire reaction occurs favourably on a single site within the side pocket, in good agreement with previous experimental studies. The experimental study of the reaction kinetics was consistent with the theoretically derived mechanism and in addition revealed that the methyl acetate product inhibits the reaction – possibly by sterically hindering the attack of CO on the methyl groups in the side pockets.« less

Precise side-chain conformation analysis of L-phenylalanine in α-helical polypeptide by quantum-chemical calculation and 13C CP-MAS NMR measurement

NASA Astrophysics Data System (ADS)

Niimura, Subaru; Suzuki, Junya; Kurosu, Hiromichi; Yamanobe, Takeshi; Shoji, Akira

2010-04-01

To clarify the positive role of side-chain conformation in the stability of protein secondary structure (main-chain conformation), we successfully calculated the optimization structure of a well-defined α-helical octadecapeptide composed of L-alanine (Ala) and L-phenylalanine (Phe) residues, H-(Ala) 8-Phe-(Ala) 9-OH, based on the molecular orbital calculation with density functional theory (DFT/B3LYP/6-31G(d)). From the total energy and the precise secondary structural parameters such as main-chain dihedral angles and hydrogen-bond parameters of the optimized structure, we confirmed that the conformational stability of an α-helix is affected dominantly by the side-chain conformation ( χ1) of the Phe residue in this system: model A ( T form: around 180° of χ1) is most stable in α-helix and model B ( G + form: around -60° of χ1) is next stable, but model C ( G - form: around 60° of χ1) is less stable. In addition, we demonstrate that the stable conformation of poly( L-phenylalanine) is an α-helix with the side-chain T form, by comparison of the carbonyl 13C chemical shift measured by 13C CP-MAS NMR and the calculated one.

A case-control evaluation of fungiform papillae density in burning mouth syndrome.

PubMed

Naud, Jason M; Benca, Laura; Drangsholt, Mark T; LeResche, Linda; Coldwell, Susan E

2018-04-01

It has been hypothesized that high fungiform papillae density may be a risk factor for developing the taste and pain alterations characteristic of burning mouth syndrome. Evaluate whether fungiform papillae density, taste sensitivity, and mechanical pain sensitivity differ between burning mouth syndrome cases and controls. This case-control study compared cases diagnosed with primary burning mouth syndrome with pain-free controls. Participants (17 female cases and 23 female controls) rated the intensity of sucrose, sodium chloride, citric acid, and quinine applied separately to each side of the anterior tongue and sampled whole mouth. Mechanical pain sensitivity was assessed separately for each side of the tongue using weighted pins. Digital photographs of participants' tongues were used to count fungiform papillae. Burning mouth syndrome cases had increased whole mouth taste intensity. Cases also had increased sensitivity to quinine on the anterior tongue, as well as increased mechanical pain sensitivity on the anterior tongue. Fungiform papillae density did not differ significantly between cases and controls. Fungiform papillae density on the left and right sides of the tongue were correlated in controls; however, there was no left/right side correlation in cases. Cases had increased pain and taste perception on the anterior tongue. The lack of correlation between left and right fungiform papillae density in cases may be an indication of asymmetrical lingual innervation in these patients. 3b. Laryngoscope, 128:841-846, 2018. © 2017 The American Laryngological, Rhinological and Otological Society, Inc.

The role of the large scale convection electric field in erosion of the plasmasphere during moderate and strong storms

NASA Astrophysics Data System (ADS)

Thaller, S. A.; Wygant, J. R.; Cattell, C. A.; Breneman, A. W.; Bonnell, J. W.; Kletzing, C.; De Pascuale, S.; Kurth, W. S.; Hospodarsky, G. B.; Bounds, S. R.

2015-12-01

The Van Allen Probes offer the first opportunity to investigate the response of the plasmasphere to the enhancement and penetration of the large scale duskward convection electric field in different magnetic local time (MLT) sectors. Using electric field measurements and estimates of the cold plasma density from the Van Allen Probes' Electric Fields and Waves (EFW) instrument, we study erosion of the plasmasphere during moderate and strong geomagnetic storms. We present the electric field and density data both on an orbit by orbit basis and synoptically, showing the behavior of the convection electric field and plasmasphere over a period of months. The data indicate that the large scale duskward electric field penetrates deep (L shell < 3) into the inner magnetosphere on both the dusk and dawn sides, but that the plasmasphere response on the dusk and dawn sides differ. In particular, significant (~2 orders of magnitude) decreases in the cold plasma density occur on the dawn side within hours of the onset of enhanced duskward electric field. In contrast, on the dusk side, the plasmapause is located at higher L shell than it is on the dawn side. In some cases, in the post-noon sector, cold plasma density enhancements accompany duskward electric field enhancements for the first orbit after the electric field enchantment, consistent with a duskside, sunward flowing, drainage plume.

OSIRIS Modeling of High Energy Electron Transport in Warm Dense Matter

NASA Astrophysics Data System (ADS)

May, J.; Yabuuchi, T.; McGuffey, C.; Wei, Ms; Beg, F.; Mori, Wb

2016-10-01

In experiments on the Omega EP laser, a high intensity laser beam (eA /me c > 1) is focused onto a gold foil, generating relativistic electrons. Behind the Au foil is a layer of plastic foam through which the electrons are allowed to transport, and on the far side of the CH from the gold is a copper foil; electron fluence is measured by recording the k- α from that foil. The foam layer is either pre-ionized via a shock launched from an ablator irradiated earlier with a beam perpendicular to the high intensity beam; or the foam is in the solid state when the high intensity beam is switched on. In the latter case the foam - which has an initial density of 200mg /cm3 - heats to a temperature of 40eV and rarifies to a density of 30mg /cm3 . Results show an order of magnitude decrease in k- α when the CH layer is pre-ionized compared to cold CH. OSIRIS simulations indicate that the primary explanation for the difference in transport seen in the experiment is the partial resistive collimation of the beam in the higher density material, caused by collisional resistivity. The effect seems to be mostly caused by the higher density itself, with temperature having minimal effect. The authors acknowledge the support of the Department of Energy under contract DE-NA 0001833 and the National Science Foundation under contract ACI 1339893.

Structural modifications due to interface chemistry at metal-nitride interfaces

PubMed Central

Yadav, S. K.; Shao, S.; Wang, J.; Liu, X.-Y.

2015-01-01

Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. Corresponding to structural energies of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces. PMID:26611639

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions.

PubMed

Hohenstein, Edward G; Parrish, Robert M; Sherrill, C David; Turney, Justin M; Schaefer, Henry F

2011-11-07

Symmetry-adapted perturbation theory (SAPT) provides a means of probing the fundamental nature of intermolecular interactions. Low-orders of SAPT (here, SAPT0) are especially attractive since they provide qualitative (sometimes quantitative) results while remaining tractable for large systems. The application of density fitting and Laplace transformation techniques to SAPT0 can significantly reduce the expense associated with these computations and make even larger systems accessible. We present new factorizations of the SAPT0 equations with density-fitted two-electron integrals and the first application of Laplace transformations of energy denominators to SAPT. The improved scalability of the DF-SAPT0 implementation allows it to be applied to systems with more than 200 atoms and 2800 basis functions. The Laplace-transformed energy denominators are compared to analogous partial Cholesky decompositions of the energy denominator tensor. Application of our new DF-SAPT0 program to the intercalation of DNA by proflavine has allowed us to determine the nature of the proflavine-DNA interaction. Overall, the proflavine-DNA interaction contains important contributions from both electrostatics and dispersion. The energetics of the intercalator interaction are are dominated by the stacking interactions (two-thirds of the total), but contain important contributions from the intercalator-backbone interactions. It is hypothesized that the geometry of the complex will be determined by the interactions of the intercalator with the backbone, because by shifting toward one side of the backbone, the intercalator can form two long hydrogen-bonding type interactions. The long-range interactions between the intercalator and the next-nearest base pairs appear to be negligible, justifying the use of truncated DNA models in computational studies of intercalation interaction energies.

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

NASA Astrophysics Data System (ADS)

Hohenstein, Edward G.; Parrish, Robert M.; Sherrill, C. David; Turney, Justin M.; Schaefer, Henry F.

2011-11-01

Symmetry-adapted perturbation theory (SAPT) provides a means of probing the fundamental nature of intermolecular interactions. Low-orders of SAPT (here, SAPT0) are especially attractive since they provide qualitative (sometimes quantitative) results while remaining tractable for large systems. The application of density fitting and Laplace transformation techniques to SAPT0 can significantly reduce the expense associated with these computations and make even larger systems accessible. We present new factorizations of the SAPT0 equations with density-fitted two-electron integrals and the first application of Laplace transformations of energy denominators to SAPT. The improved scalability of the DF-SAPT0 implementation allows it to be applied to systems with more than 200 atoms and 2800 basis functions. The Laplace-transformed energy denominators are compared to analogous partial Cholesky decompositions of the energy denominator tensor. Application of our new DF-SAPT0 program to the intercalation of DNA by proflavine has allowed us to determine the nature of the proflavine-DNA interaction. Overall, the proflavine-DNA interaction contains important contributions from both electrostatics and dispersion. The energetics of the intercalator interaction are are dominated by the stacking interactions (two-thirds of the total), but contain important contributions from the intercalator-backbone interactions. It is hypothesized that the geometry of the complex will be determined by the interactions of the intercalator with the backbone, because by shifting toward one side of the backbone, the intercalator can form two long hydrogen-bonding type interactions. The long-range interactions between the intercalator and the next-nearest base pairs appear to be negligible, justifying the use of truncated DNA models in computational studies of intercalation interaction energies.

The Use of Selective Area Growth for the Reduction of Threading Dislocation Densities in Heteroepitaxy.

DTIC Science & Technology

1994-03-31

Selective Area Growth, GaAs on Si3 1.SE Q.SWICATIQU10 IL. SEOJUFTY ISICTO 9 SEICUTY TUI& UNTATIM OF ABSTRACT OP SEP03 OF THIS PAGEI OF ABSTRACT...sides were produced by etching in a solution of 30 wt .% KOH in H20 at a temperature of -800 C using an Si0 2 pattern on the substrate to define the...energy which we associate with a bond between atoms i and j. The ni are the number of atoms of type i and the nij are the numbers of each type of bond

Spectroscopic imaging of self-organization in high power impulse magnetron sputtering plasmas

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

Andersson, Joakim; Centre for Quantum Technologies, National University of Singapore, 3 Science Drive 2, 117543 Singapore; Ni, Pavel

Excitation and ionization conditions in traveling ionization zones of high power impulse magnetron sputtering plasmas were investigated using fast camera imaging through interference filters. The images, taken in end-on and side-on views using light of selected gas and target atom and ion spectral lines, suggest that ionization zones are regions of enhanced densities of electrons, and excited atoms and ions. Excited atoms and ions of the target material (Al) are strongly concentrated near the target surface. Images from the highest excitation energies exhibit the most localized regions, suggesting localized Ohmic heating consistent with double layer formation.

Spectroscopic imaging of self-organization in high power impulse magnetron sputtering plasmas

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

Centre for Quantum Technologies, National University of Singapore, 3 Science Drive 2, 117543 Singapore, Singapore; Andersson, Joakim; Ni, Pavel

Excitation and ionization conditions in traveling ionization zones of high power impulse magnetron sputtering plasmas were investigated using fast camera imaging through interference filters. The images, taken in end-on and side on views using light of selected gas and target atom and ion spectral lines, suggest that ionization zones are regions of enhanced densities of electrons, and excited atoms and ions. Excited atoms and ions of the target material (Al) are strongly concentrated near the target surface. Images from the highest excitation energies exhibit the most localized regions, suggesting localized Ohmic heating consistent with double layer formation.

Ultra high vacuum broad band high power microwave window

DOEpatents

Nguyen-Tuong, V.; Dylla, H.F. III

1997-11-04

An improved high vacuum microwave window has been developed that utilizes high density polyethylene coated on two sides with SiOx, SiNx, or a combination of the two. The resultant low dielectric and low loss tangent window creates a low outgassing, low permeation seal through which broad band, high power microwave energy may be passed. No matching device is necessary and the sealing technique is simple. The features of the window are broad band transmission, ultra-high vacuum compatibility with a simple sealing technique, low voltage standing wave ratio, high power transmission and low cost. 5 figs.

Ultra high vacuum broad band high power microwave window

DOEpatents

Nguyen-Tuong, Viet; Dylla, III, Henry Frederick

1997-01-01

An improved high vacuum microwave window has been developed that utilizes high density polyethylene coated on two sides with SiOx, SiNx, or a combination of the two. The resultant low dielectric and low loss tangent window creates a low outgassing, low permeation seal through which broad band, high power microwave energy may be passed. No matching device is necessary and the sealing technique is simple. The features of the window are broad band transmission, ultra-high vacuum compatibility with a simple sealing technique, low voltage standing wave ratio, high power transmission and low cost.

Thermoelectric power source utilizing ambient energy harvesting for remote sensing and transmitting

DOEpatents

DeSteese, John G

2010-11-16

A method and apparatus for providing electrical energy to an electrical device wherein the electrical energy is originally generated from temperature differences in an environment having a first and a second temperature region. A thermoelectric device having a first side and a second side wherein the first side is in communication with a means for transmitting ambient thermal energy collected or rejected in the first temperature region and the second side is in communication with the second temperature region thereby producing a temperature gradient across the thermoelectric device and in turn generating an electrical current.

Pulse Power Hybrid Energy Storage Module Development Program

DTIC Science & Technology

2015-05-01

consumed by the PFN. The energy stored in the HESM is displayed 12 as flywheel speed (RPM) against the right-side vertical axis . The flywheel speed...energy consumed by the PFN. The energy stored in the HESM is shown in Joules on the left-side vertical axis and in terms of flywheel speed (RPM) on the...right-side vertical axis . A noticeable difference in the charging variants is seen in the energy transfer through the HESM. Referring to Fig. 8, the

Coulomb repulsion in short polypeptides.

PubMed

Norouzy, Amir; Assaf, Khaleel I; Zhang, Shuai; Jacob, Maik H; Nau, Werner M

2015-01-08

Coulomb repulsion between like-charged side chains is presently viewed as a major force that impacts the biological activity of intrinsically disordered polypeptides (IDPs) by determining their spatial dimensions. We investigated short synthetic models of IDPs, purely composed of ionizable amino acid residues and therefore expected to display an extreme structural and dynamic response to pH variation. Two synergistic, custom-made, time-resolved fluorescence methods were applied in tandem to study the structure and dynamics of the acidic and basic hexapeptides Asp6, Glu6, Arg6, Lys6, and His6 between pH 1 and 12. (i) End-to-end distances were obtained from the short-distance Förster resonance energy transfer (sdFRET) from N-terminal 5-fluoro-l-tryptophan (FTrp) to C-terminal Dbo. (ii) End-to-end collision rates were obtained for the same peptides from the collision-induced fluorescence quenching (CIFQ) of Dbo by FTrp. Unexpectedly, the very high increase of charge density at elevated pH had no dynamical or conformational consequence in the anionic chains, neither in the absence nor in the presence of salt, in conflict with the common view and in partial conflict with accompanying molecular dynamics simulations. In contrast, the cationic peptides responded to ionization but with surprising patterns that mirrored the rich individual characteristics of each side chain type. The contrasting results had to be interpreted, by considering salt screening experiments, N-terminal acetylation, and simulations, in terms of an interplay of local dielectric constant and peptide-length dependent side chain charge-charge repulsion, side chain functional group solvation, N-terminal and side chain charge-charge repulsion, and side chain-side chain as well as side chain-backbone interactions. The common picture that emerged is that Coulomb repulsion between water-solvated side chains is efficiently quenched in short peptides as long as side chains are not in direct contact with each other or the main chain.

Systematic analysis of diffuse rear reflectors for enhanced light trapping in silicon solar cells

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

Pfeffer, Florian; Eisenlohr, Johannes; Basch, Angelika

Simple diffuse rear reflectors can enhance the light path length of weakly absorbed near infrared light in silicon solar cells and set a benchmark for more complex and expensive light trapping structures like dielectric gratings or plasmonic particles. We analyzed such simple diffuse rear reflectors systematically by optical and electrical measurements. We applied white paint, TiO 2 nanoparticles, white backsheets and a silver mirror to bifacial silicon solar cells and measured the enhancement of the external quantum efficiency for three different solar cell geometries: planar front and rear side, textured front and planar rear side, and textured front and rearmore » side. We showed that an air-gap between the solar cell and the reflector decreases the absorption enhancement significantly, thus white paint and TiO 2 nanoparticles directly applied to the rear cell surface lead to the highest short circuit current density enhancements. Here, the short circuit current density gains for a 200 um thick planar solar cell reached up to 1.8 mA/cm 2, compared to a non-reflecting black rear side and up to 0.8 mA/cm 2 compared to a high-quality silver mirror rear side. For solar cells with textured front side the short circuit current density gains are in the range between 0.5 and 1.0 mA/cm 2 compared to a non-reflecting black rear side and do not significantly depend on the angular characteristic of the rear side reflector but mainly on its absolute reflectance.« less

Systematic analysis of diffuse rear reflectors for enhanced light trapping in silicon solar cells

DOE PAGES

Pfeffer, Florian; Eisenlohr, Johannes; Basch, Angelika; ...

2016-04-08

Simple diffuse rear reflectors can enhance the light path length of weakly absorbed near infrared light in silicon solar cells and set a benchmark for more complex and expensive light trapping structures like dielectric gratings or plasmonic particles. We analyzed such simple diffuse rear reflectors systematically by optical and electrical measurements. We applied white paint, TiO 2 nanoparticles, white backsheets and a silver mirror to bifacial silicon solar cells and measured the enhancement of the external quantum efficiency for three different solar cell geometries: planar front and rear side, textured front and planar rear side, and textured front and rearmore » side. We showed that an air-gap between the solar cell and the reflector decreases the absorption enhancement significantly, thus white paint and TiO 2 nanoparticles directly applied to the rear cell surface lead to the highest short circuit current density enhancements. Here, the short circuit current density gains for a 200 um thick planar solar cell reached up to 1.8 mA/cm 2, compared to a non-reflecting black rear side and up to 0.8 mA/cm 2 compared to a high-quality silver mirror rear side. For solar cells with textured front side the short circuit current density gains are in the range between 0.5 and 1.0 mA/cm 2 compared to a non-reflecting black rear side and do not significantly depend on the angular characteristic of the rear side reflector but mainly on its absolute reflectance.« less

Comparative structural and vibrational study of the four lowest energy conformers of serotonin

NASA Astrophysics Data System (ADS)

Jha, Omkant; Yadav, T. K.; Yadav, R. A.

2017-02-01

A computational investigation of all possible lowest energy conformers of serotonin was carried out at the B3LYP/6-311 ++G** level. Out of the 14 possible lowest energy conformers, the first 4 conformers were investigated thoroughly for the optimized geometries, fundamental frequencies, the potential energy distributions, APT and natural charges, natural bond orbital (NBO) analysis, MEP, Contour map, total density array, HOMO, LUMO energies. The second third and fourth conformers are energetically at higher temperatures of 78, 94 and 312 K respectively with respect to the first one. Bond angles and bond lengths do not show significant variations while the dihedral angles vary significantly in going from one conformer to the other. Some of the vibrational modes of the indole moiety are conformation dependent to some extent whereas most of the normal modes of vibration of amino-ethyl side chain vary significantly in going from one conformer to conformer. The MEP for the four conformers suggested that the sites of the maximum positive and negative ESP change on changing the conformation. The charges at some atomic sites also change significantly from conformer to conformer.

Wettability, polarity, and water absorption of holm oak leaves: effect of leaf side and age.

PubMed

Fernández, Victoria; Sancho-Knapik, Domingo; Guzmán, Paula; Peguero-Pina, José Javier; Gil, Luis; Karabourniotis, George; Khayet, Mohamed; Fasseas, Costas; Heredia-Guerrero, José Alejandro; Heredia, Antonio; Gil-Pelegrín, Eustaquio

2014-09-01

Plant trichomes play important protective functions and may have a major influence on leaf surface wettability. With the aim of gaining insight into trichome structure, composition, and function in relation to water-plant surface interactions, we analyzed the adaxial and abaxial leaf surface of holm oak (Quercus ilex) as a model. By measuring the leaf water potential 24 h after the deposition of water drops onto abaxial and adaxial surfaces, evidence for water penetration through the upper leaf side was gained in young and mature leaves. The structure and chemical composition of the abaxial (always present) and adaxial (occurring only in young leaves) trichomes were analyzed by various microscopic and analytical procedures. The adaxial surfaces were wettable and had a high degree of water drop adhesion in contrast to the highly unwettable and water-repellent abaxial holm oak leaf sides. The surface free energy and solubility parameter decreased with leaf age, with higher values determined for the adaxial sides. All holm oak leaf trichomes were covered with a cuticle. The abaxial trichomes were composed of 8% soluble waxes, 49% cutin, and 43% polysaccharides. For the adaxial side, it is concluded that trichomes and the scars after trichome shedding contribute to water uptake, while the abaxial leaf side is highly hydrophobic due to its high degree of pubescence and different trichome structure, composition, and density. Results are interpreted in terms of water-plant surface interactions, plant surface physical chemistry, and plant ecophysiology. © 2014 American Society of Plant Biologists. All Rights Reserved.

[The effect of osteogenic inducer on healing of tooth extraction sockets].

PubMed

Chen, Junliang; Shan, Chuncheng; He, Yun; Xia, Delin

2012-06-01

To study the effect of osteogenic inducer (dexamethasone, beta-sodium glycerophosphate and Vitamin C) carried by gelatin sponge on healing and remodeling of tooth extraction sockets. Fifty rabbits were selected. After extracting the first premolars of bilateral maxillary, the right side tooth extraction sockets were filled with gelatin sponge containing osteogenic inducer as experimental side, tooth extraction sockets on left side were filled with gelatin sponge as control. Every ten rabbits were executed at the end of 1, 2, 4, 8, 12 weeks after tooth extraction. Bone density was measured through digital X-ray images. The specimens were examined by histology. The absorption height of alveolar bone at 12 weeks was measured. X-ray measurement showed that the bone density of experimental side was higher than that of control side at 2, 4, 8, 12 weeks, the difference had statistical significance (P<0.01). The histology examination showed that new bone formation in tooth extraction sockets of experimental side was earlier than that in control side. The absorptional height of alveolar bone had significant difference between experimental side and control side (P<0.01), of which experimental side was less. Filling the osteogenic inducer in tooth extraction sockets can promote the healing and new bone formation and prevent from alveolar bone absorption.

Development of high energy density electrical double layer capacitors

NASA Astrophysics Data System (ADS)

Devarajan, Thamarai selvi

Electrochemical Double Layer capacitors (EDLCs) have shown themselves as a viable energy storage alternative. EDLCs have high power density, faster charge/discharge, wide operating temperature and long cycle life compared to batteries since it stores charge by physical separation. Despites all their advantages, their low energy density stand as a bottleneck for capacitors. This research aims to increase the energy density of EDLC without compromising the power density. Energy is proportional to the square of cell voltage. Cell voltage is mainly dependent on electrolyte breakdown. Electrolytes also provide ions for charge separation and conduction. Therefore various electrolytes (Solutes and Solvents) which can give high concentration, solubility and decomposition potential were characterized in the first part of the research. In that study, a novel ionic liquid OPBF4 had higher capacitance and comparable voltage window compared to commercial TEABF4 in Acetonitrile. However, the increased polarity of the fixed ring O-atom and the ion-ion interaction in OPBF4 was responsible for lowering its conductivity. Oxygenated ionic compounds with alkyl groups had lower stability due to beta elimination between two electron withdrawing atoms. Volume based thermodynamics and quantum chemical calculations were used to calculate ion size, HOMO/LUMO energies, and free energy changes and establish relationship with capacitance, redox potential and melting points respectively. In addition free energy of fusion was used to predict the melting point. Ion size had correlation with capacitance due to compact double layer formation. Free energy changes did not explain the differences in melting point and predicted dielectric constant was inconsistent with the polarity. This is presumably due to using Van der Waals volume instead of crystal structure volume and insufficient incorporation of polarization term. The HOMO/LUMO energies gave direct relation between oxidation and reduction potential at 1mA/cm 2. A brief study on non-polar co-solvents for EDLC was studied. Among the solvents studied, fluorinated solvents had low melting point and viscosity due to incorporation of asymmetry. However, because of low dielectric constant, TEABF4 is insoluble and had to be mixed with other solvents. The mixed fluorinated solvents had slightly higher voltage window due to decreased donicity of lone pairs of electrons. The second approach to increasing energy density is to increase capacitance. Capacitance is mainly dependent on surface area and porosity of electrodes. Nanostructured materials which can offer multiple charge storage are currently of interest. Hence, novel NiSi nanotubes were studied as electrodes for supercapacitor applications. Silicon material has high capacity and these inert electrodes can enable higher capacitance by controlling the porosity and functional groups in specific electrolytes. The Silicon wafers were made porous by anodization using hydrofluoric acid. In order to improve the conductivity, the porous silicon was doped, then plated with Ni using electroless plating method and annealed to form nickel mono silicide. Gold was deposited on the back side of the electrode to enhance conductivity. Our porous NiSi electrodes gave capacitance of about 1185muF /cm2 in 0.5 M H 2SO4. Further investigation of oxide formation and modification of functional groups will help achieve higher capacitance.

Electromigration Failure Mechanism in Sn-Cu Solder Alloys with OSP Cu Surface Finish

NASA Astrophysics Data System (ADS)

Chu, Ming-Hui; Liang, S. W.; Chen, Chih; Huang, Annie T.

2012-09-01

Organic solderable preservative (OSP) has been adopted as the Cu substrate surface finish in flip-chip solder joints for many years. In this study, the electromigration behavior of lead-free Sn-Cu solder alloys with thin-film under bump metallization and OSP surface finish was investigated. The results showed that severe damage occurred on the substrate side (cathode side), whereas the damage on the chip side (cathode side) was not severe. The damage on the substrate side included void formation, copper dissolution, and formation of intermetallic compounds (IMCs). The OSP Cu interface on the substrate side became the weakest point in the solder joint even when thin-film metallization was used on the chip side. Three-dimensional simulations were employed to investigate the current density distribution in the area between the OSP Cu surface finish and the solder. The results indicated that the current density was higher along the periphery of the bonding area between the solder and the Cu pad, consistent with the area of IMC and void formation in our experimental results.

Potential errors in optical density measurements due to scanning side in EBT and EBT2 Gafchromic film dosimetry.

PubMed

Desroches, Joannie; Bouchard, Hugo; Lacroix, Frédéric

2010-04-01

The purpose of this study is to determine the effect on the measured optical density of scanning on either side of a Gafchromic EBT and EBT2 film using an Epson (Epson Canada Ltd., Toronto, Ontario) 10000XL flat bed scanner. Calibration curves were constructed using EBT2 film scanned in landscape orientation in both reflection and transmission mode on an Epson 10000XL scanner. Calibration curves were also constructed using EBT film. Potential errors due to an optical density difference from scanning the film on either side ("face up" or "face down") were simulated. Scanning the film face up or face down on the scanner bed while keeping the film angular orientation constant affects the measured optical density when scanning in reflection mode. In contrast, no statistically significant effect was seen when scanning in transmission mode. This effect can significantly affect relative and absolute dose measurements. As an application example, the authors demonstrate potential errors of 17.8% by inverting the film scanning side on the gamma index for 3%-3 mm criteria on a head and neck intensity modulated radiotherapy plan, and errors in absolute dose measurements ranging from 10% to 35% between 2 and 5 Gy. Process consistency is the key to obtaining accurate and precise results in Gafchromic film dosimetry. When scanning in reflection mode, care must be taken to place the film consistently on the same side on the scanner bed.

Li 2S Film Formation on Lithium Anode Surface of Li–S batteries

DOE PAGES

Liu, Zhixiao; Bertolini, Samuel; Balbuena, Perla B.; ...

2016-02-02

The precipitation of lithium sulfide (Li 2S) on the Li metal anode surface adversely impacts the performance of lithium–sulfur (Li–S) batteries. In this work, a first-principles approach including density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations is employed to theoretically elucidate the Li 2S/Li metal surface interactions and the nucleation and growth of a Li 2S film on the anode surface due to long-chain polysulfide decomposition during battery operation. DFT analyses of the energetic properties and electronic structures demonstrate that a single molecule adsorption on Li surface releases energy forming chemical bonds between the S atoms andmore » Li atoms from the anode surface. Reaction pathways of the Li 2S film formation on Li metal surfaces are investigated based on DFT calculations. It is found that a distorted Li 2S (111) plane forms on a Li(110) surface and a perfect Li 2S (111) plane forms on a Li(111) surface. The total energy of the system decreases along the reaction pathway; hence Li 2S film formation on the Li anode surface is thermodynamically favorable. Finally, the calculated difference charge density of the Li 2S film/Li surface suggests that the precipitated film would interact with the Li anode via strong chemical bonds. AIMD simulations reveal the role of the anode surface structure and the origin of the Li 2S formation via decomposition of Li 2S 8 polysulfide species formed at the cathode side and dissolved in the electrolyte medium in which they travel to the anode side during battery cycling.« less

Li 2S Film Formation on Lithium Anode Surface of Li–S batteries

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

Liu, Zhixiao; Bertolini, Samuel; Balbuena, Perla B.

The precipitation of lithium sulfide (Li 2S) on the Li metal anode surface adversely impacts the performance of lithium–sulfur (Li–S) batteries. In this work, a first-principles approach including density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations is employed to theoretically elucidate the Li 2S/Li metal surface interactions and the nucleation and growth of a Li 2S film on the anode surface due to long-chain polysulfide decomposition during battery operation. DFT analyses of the energetic properties and electronic structures demonstrate that a single molecule adsorption on Li surface releases energy forming chemical bonds between the S atoms andmore » Li atoms from the anode surface. Reaction pathways of the Li 2S film formation on Li metal surfaces are investigated based on DFT calculations. It is found that a distorted Li 2S (111) plane forms on a Li(110) surface and a perfect Li 2S (111) plane forms on a Li(111) surface. The total energy of the system decreases along the reaction pathway; hence Li 2S film formation on the Li anode surface is thermodynamically favorable. Finally, the calculated difference charge density of the Li 2S film/Li surface suggests that the precipitated film would interact with the Li anode via strong chemical bonds. AIMD simulations reveal the role of the anode surface structure and the origin of the Li 2S formation via decomposition of Li 2S 8 polysulfide species formed at the cathode side and dissolved in the electrolyte medium in which they travel to the anode side during battery cycling.« less

Li2S Film Formation on Lithium Anode Surface of Li-S batteries.

PubMed

Liu, Zhixiao; Bertolini, Samuel; Balbuena, Perla B; Mukherjee, Partha P

2016-02-01

The precipitation of lithium sulfide (Li2S) on the Li metal anode surface adversely impacts the performance of lithium-sulfur (Li-S) batteries. In this study, a first-principles approach including density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations is employed to theoretically elucidate the Li2S/Li metal surface interactions and the nucleation and growth of a Li2S film on the anode surface due to long-chain polysulfide decomposition during battery operation. DFT analyses of the energetic properties and electronic structures demonstrate that a single molecule adsorption on Li surface releases energy forming chemical bonds between the S atoms and Li atoms from the anode surface. Reaction pathways of the Li2S film formation on Li metal surfaces are investigated based on DFT calculations. It is found that a distorted Li2S (111) plane forms on a Li(110) surface and a perfect Li2S (111) plane forms on a Li(111) surface. The total energy of the system decreases along the reaction pathway; hence Li2S film formation on the Li anode surface is thermodynamically favorable. The calculated difference charge density of the Li2S film/Li surface suggests that the precipitated film would interact with the Li anode via strong chemical bonds. AIMD simulations reveal the role of the anode surface structure and the origin of the Li2S formation via decomposition of Li2S8 polysulfide species formed at the cathode side and dissolved in the electrolyte medium in which they travel to the anode side during battery cycling.

Atomic and electronic structure of the CdTe(111)B–(2√3 × 4) orthogonal surface

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

Bekenev, V. L., E-mail: bekenev@ipms.kiev.ua; Zubkova, S. M.

2017-01-15

The atomic and electronic structure of four variants of Te-terminated CdTe(111)B–(2√3 × 4) orthogonal polar surface (ideal, relaxed, reconstructed, and reconstructed with subsequent relaxation) are calculated ab initio for the first time. The surface is modeled by a film composed of 12 atomic layers with a vacuum gap of ~16 Å in the layered superlattice approximation. To close Cd dangling bonds on the opposite side of the film, 24 fictitious hydrogen atoms with a charge of 1.5 electrons each are added. Ab initio calculations are performed using the Quantum Espresso program based on density functional theory. It is demonstrated thatmore » relaxation leads to splitting of the four upper layers. The band energy structures and total and layer-by-layer densities of electronic states for the four surface variants are calculated and analyzed.« less

Radical Compatibility with Nonaqueous Electrolytes and Its Impact on an All-Organic Redox Flow Battery.

PubMed

Wei, Xiaoliang; Xu, Wu; Huang, Jinhua; Zhang, Lu; Walter, Eric; Lawrence, Chad; Vijayakumar, M; Henderson, Wesley A; Liu, Tianbiao; Cosimbescu, Lelia; Li, Bin; Sprenkle, Vincent; Wang, Wei

2015-07-20

Nonaqueous redox flow batteries hold the promise of achieving higher energy density because of the broader voltage window than aqueous systems, but their current performance is limited by low redox material concentration, cell efficiency, cycling stability, and current density. We report a new nonaqueous all-organic flow battery based on high concentrations of redox materials, which shows significant, comprehensive improvement in flow battery performance. A mechanistic electron spin resonance study reveals that the choice of supporting electrolytes greatly affects the chemical stability of the charged radical species especially the negative side radical anion, which dominates the cycling stability of these flow cells. This finding not only increases our fundamental understanding of performance degradation in flow batteries using radical-based redox species, but also offers insights toward rational electrolyte optimization for improving the cycling stability of these flow batteries. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Refluxed electrons direct laser acceleration in ultrahigh laser and relativistic critical density plasma interaction

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

Wang, J.; Science and Technology on Plasma Physics Laboratory, China Academy of Engineering Physics, P.O. Box 919-986, Mianyang 621900; Zhao, Z. Q.

2015-01-15

Refluxed electrons direct laser acceleration is proposed so as to generate a high-charge energetic electron beam. When a laser pulse is incident on a relativistic critical density target, the rising edge of the pulse heats the target and the sheath fields on the both sides of the target reflux some electrons inside the expanding target. These electrons can be trapped and accelerated due to the self-transparency and the negative longitudinal electrostatic field in the expanding target. Some of the electrons can be accelerated to energies exceeding the ponderomotive limit 1/2a{sub 0}{sup 2}mc{sup 2}. Effective temperature significantly above the ponderomotive scalingmore » is observed. Furthermore, due to the limited expanding length, the laser propagating instabilities are suppressed in the interaction. Thus, high collimated beams with tens of μC charge can be generated.« less

Effect of plasma density around Io on local electron heating in the Io plasma torus

NASA Astrophysics Data System (ADS)

Tsuchiya, F.; Yoshioka, K.; Kagitani, M.; Kimura, T.; Murakami, G.; Yamazaki, A.; Misawa, H.; Kasaba, Y.; Yoshikawa, I.; Sakanoi, T.; Koga, R.; Ryo, A.; Suzuki, F.; Hikida, R.

2017-12-01

HISAKI observation of Io plasma torus (IPT) with extreme ultraviolet (EUV) wavelength range is a useful probe to access plasma environment in inner magnetosphere of Jupiter. Emissions from sulfur and oxygen ions in EUV range are caused by electron impact excitation and their intensity is well correlated with the abundance of hot electron in IPT. Previous observation showed that the brightness was enhanced downstream of the satellite Io, indicating that efficient electron heating takes place at Io and/or just downstream of Io. Detailed analysis of the emission intensity shows that the brightness depends on the magnetic longitude at Io and primary and secondary peaks appear in the longitude ranges of 100-130 and 250-340 degrees, respectively. The peak position and amplitude are slightly different between dawn and dusk sides. Here, we introduce inhomogeneous IPT density model in order to investigate relation between the emission intensity and local plasma density around Io in detail. An empirical IPT model is used for spatial distribution of ion and electron densities in the meridional plane. To include longitude and local time asymmetry in IPT, we consider (1)dawnward shift of IPT due to global convection electric field, (2) offset of Jupiter's dipole magnetic field, and (3) tilt of IPT with respect to Io's orbital plane. The modeled electron density at the position of Io as a function of magnetic longitude at Io shows similar profile with the ion emission intensity derived from the observation. This result suggests that energy extracted around Io and/or efficiency of electron heating is closely related to the plasma density around Io and longitude and local time dependences is explained by the spatial inhomogeneity of plasma density in IPT. A part of the energy extracted around Io could be transferred to the Jovian ionosphere along the magnetic field line and cause bright aurora spots and strong radio emissions.

Hidden regularity and universal classification of fast side chain motions in proteins

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

Rajeshwar, Rajitha; Smith, Jeremy C.; Krishnam, Marimuthu

Proteins display characteristic dynamical signatures that appear to be universal across all proteins regardless of topology and size. Here, we systematically characterize the universal features of fast side chain motions in proteins by examining the conformational energy surfaces of individual residues obtained using enhanced sampling molecular dynamics simulation (618 free energy surfaces obtained from 0.94 s MD simulation). The side chain conformational free energy surfaces obtained using the adaptive biasing force (ABF) method for a set of eight proteins with different molecular weights and secondary structures are used to determine the methyl axial NMR order parameters (O axis 2), populationsmore » of side chain rotamer states (ρ), conformational entropies (S conf), probability fluxes, and activation energies for side chain inter-rotameric transitions. The free energy barriers separating side chain rotamer states range from 0.3 to 12 kcal/mol in all proteins and follow a trimodal distribution with an intense peak at ~5 kcal/mol and two shoulders at ~3 and ~7.5 kcal/mol, indicating that some barriers are more favored than others by proteins to maintain a balance between their conformational stability and flexibility. The origin and the influences of the trimodal barrier distribution on the distribution of O axis 2 and the side chain conformational entropy are discussed. A hierarchical grading of rotamer states based on the conformational free energy barriers, entropy, and probability flux reveals three distinct classes of side chains in proteins. A unique nonlinear correlation is established between O axis 2 and the side chain rotamer populations (ρ). In conclusion, the apparent universality in O axis 2 versus correlation, trimodal barrier distribution, and distinct characteristics of three classes of side chains observed among all proteins indicates a hidden regularity (or commonality) in the dynamical heterogeneity of fast side chain motions in proteins.« less

Electronic Structure of Fullerene Acceptors in Organic Bulk-Heterojunctions. A Combined EPR and DFT Study

DOE PAGES

Mardis, Kristy L.; Webb, J.; Holloway, Tarita; ...

2015-12-03

Organic photovoltaic (OPV) devices are a promising alternative energy source. Attempts to improve their performance have focused on the optimization of electron-donating polymers, while electron-accepting fullerenes have received less attention. Here, we report an electronic structure study of the widely used soluble fullerene derivatives PC61BM and PC71BM in their singly reduced state, that are generated in the polymer:fullerene blends upon light-induced charge separation. Density functional theory (DFT) calculations characterize the electronic structures of the fullerene radical anions through spin density distributions and magnetic resonance parameters. The good agreement of the calculated magnetic resonance parameters with those determined experimentally by advancedmore » electron paramagnetic resonance (EPR) allows the validation of the DFT calculations. Thus, for the first time, the complete set of magnetic resonance parameters including directions of the principal g-tensor axes were determined. For both molecules, no spin density is present on the PCBM side chain, and the axis of the largest g-value lies along the PCBM molecular axis. While the spin density distribution is largely uniform for PC61BM, it is not evenly distributed for PC71BM.« less

Ultrahigh–current density anodes with interconnected Li metal reservoir through overlithiation of mesoporous AlF 3 framework

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

Wang, Hansen; Lin, Dingchang; Liu, Yayuan

Lithium (Li) metal is the ultimate solution for next-generation high–energy density batteries but is plagued from commercialization by infinite relative volume change, low Coulombic efficiency due to side reactions, and safety issues caused by dendrite growth. These hazardous issues are further aggravated under high current densities needed by the increasing demand for fast charging/discharging. We report a one-step fabricated Li/Al 4Li 9-LiF nanocomposite (LAFN) through an “overlithiation” process of a mesoporous AlF 3 framework, which can simultaneously mitigate the abovementioned problems. Reaction-produced Al 4Li 9-LiF nanoparticles serve as the ideal skeleton for Li metal infusion, helping to achieve a near-zeromore » volume change during stripping/plating and suppressed dendrite growth. As a result, the LAFN electrode is capable of working properly under an ultrahigh current density of 20 mA cm –2 in symmetric cells and manifests highly improved rate capability with increased Coulombic efficiency in full cells. Here, the simple fabrication process and its remarkable electrochemical performances enable LAFN to be a promising anode candidate for next-generation lithium metal batteries.« less

Ultrahigh–current density anodes with interconnected Li metal reservoir through overlithiation of mesoporous AlF 3 framework

DOE PAGES

Wang, Hansen; Lin, Dingchang; Liu, Yayuan; ...

2017-09-08

Lithium (Li) metal is the ultimate solution for next-generation high–energy density batteries but is plagued from commercialization by infinite relative volume change, low Coulombic efficiency due to side reactions, and safety issues caused by dendrite growth. These hazardous issues are further aggravated under high current densities needed by the increasing demand for fast charging/discharging. We report a one-step fabricated Li/Al 4Li 9-LiF nanocomposite (LAFN) through an “overlithiation” process of a mesoporous AlF 3 framework, which can simultaneously mitigate the abovementioned problems. Reaction-produced Al 4Li 9-LiF nanoparticles serve as the ideal skeleton for Li metal infusion, helping to achieve a near-zeromore » volume change during stripping/plating and suppressed dendrite growth. As a result, the LAFN electrode is capable of working properly under an ultrahigh current density of 20 mA cm –2 in symmetric cells and manifests highly improved rate capability with increased Coulombic efficiency in full cells. Here, the simple fabrication process and its remarkable electrochemical performances enable LAFN to be a promising anode candidate for next-generation lithium metal batteries.« less

Protein side chain conformation predictions with an MMGBSA energy function.

PubMed

Gaillard, Thomas; Panel, Nicolas; Simonson, Thomas

2016-06-01

The prediction of protein side chain conformations from backbone coordinates is an important task in structural biology, with applications in structure prediction and protein design. It is a difficult problem due to its combinatorial nature. We study the performance of an "MMGBSA" energy function, implemented in our protein design program Proteus, which combines molecular mechanics terms, a Generalized Born and Surface Area (GBSA) solvent model, with approximations that make the model pairwise additive. Proteus is not a competitor to specialized side chain prediction programs due to its cost, but it allows protein design applications, where side chain prediction is an important step and MMGBSA an effective energy model. We predict the side chain conformations for 18 proteins. The side chains are first predicted individually, with the rest of the protein in its crystallographic conformation. Next, all side chains are predicted together. The contributions of individual energy terms are evaluated and various parameterizations are compared. We find that the GB and SA terms, with an appropriate choice of the dielectric constant and surface energy coefficients, are beneficial for single side chain predictions. For the prediction of all side chains, however, errors due to the pairwise additive approximation overcome the improvement brought by these terms. We also show the crucial contribution of side chain minimization to alleviate the rigid rotamer approximation. Even without GB and SA terms, we obtain accuracies comparable to SCWRL4, a specialized side chain prediction program. In particular, we obtain a better RMSD than SCWRL4 for core residues (at a higher cost), despite our simpler rotamer library. Proteins 2016; 84:803-819. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Joint Planning Of Energy Storage and Transmission Considering Wind-Storage Combined System and Demand Side Response

NASA Astrophysics Data System (ADS)

Huang, Y.; Liu, B. Z.; Wang, K. Y.; Ai, X.

2017-12-01

In response to the new requirements of the operation mode of wind-storage combined system and demand side response for transmission network planning, this paper presents a joint planning of energy storage and transmission considering wind-storage combined system and demand side response. Firstly, the charge-discharge strategy of energy storage system equipped at the outlet of wind farm and demand side response strategy are analysed to achieve the best comprehensive benefits through the coordination of the two. Secondly, in the general transmission network planning model with wind power, both energy storage cost and demand side response cost are added to the objective function. Not only energy storage operation constraints and but also demand side response constraints are introduced into the constraint condition. Based on the classical formulation of TEP, a new formulation is developed considering the simultaneous addition of the charge-discharge strategy of energy storage system equipped at the outlet of the wind farm and demand side response strategy, which belongs to a typical mixed integer linear programming model that can be solved by mature optimization software. The case study based on the Garver-6 bus system shows that the validity of the proposed model is verified by comparison with general transmission network planning model. Furthermore, the results demonstrate that the joint planning model can gain more economic benefits through setting up different cases.

One-dimensional particle-in-cell simulation on the influence of electron and ion temperature on the sheath expansion process in the post-arc stage of vacuum circuit breaker

NASA Astrophysics Data System (ADS)

Mo, Yongpeng; Shi, Zongqian; Jia, Shenli; Wang, Lijun

2015-02-01

The inter-contact region of vacuum circuit breakers is filled with residual plasma at the moment when the current is zero after the burning of metal vapor arc. The residual plasma forms an ion sheath in front of the post-arc cathode. The sheath then expands towards the post-arc anode under the influence of a transient recovery voltage. In this study, a one-dimensional particle-in-cell model is developed to investigate the post-arc sheath expansion. The influence of ion and electron temperatures on the decrease in local plasma density at the post-arc cathode side and post-arc anode side is discussed. When the decay in the local plasma density develops from the cathode and anode sides into the high-density region and merges, the overall plasma density in the inter-contact region begins to decrease. Meanwhile, the ion sheath begins to expand faster. Furthermore, the theory of ion rarefaction wave only explains quantitatively the decrease in the overall plasma density at relatively low ion temperatures. With the increase of ion temperature to certain extent, another possible reason for the decrease in the overall plasma density is proposed and results from the more active thermal diffusion of plasma.

Variability of footprint ridge density and its use in estimation of sex in forensic examinations.

PubMed

Krishan, Kewal; Kanchan, Tanuj; Pathania, Annu; Sharma, Ruchika; DiMaggio, John A

2015-10-01

The present study deals with a comparatively new biometric parameter of footprints called footprint ridge density. The study attempts to evaluate sex-dependent variations in ridge density in different areas of the footprint and its usefulness in discriminating sex in the young adult population of north India. The sample for the study consisted of 160 young adults (121 females) from north India. The left and right footprints were taken from each subject according to the standard procedures. The footprints were analysed using a 5 mm × 5 mm square and the ridge density was calculated in four different well-defined areas of the footprints. These were: F1 - the great toe on its proximal and medial side; F2 - the medial ball of the footprint, below the triradius (the triradius is a Y-shaped group of ridges on finger balls, palms and soles which forms the basis of ridge counting in identification); F3 - the lateral ball of the footprint, towards the most lateral part; and F4 - the heel in its central part where the maximum breadth at heel is cut by a perpendicular line drawn from the most posterior point on heel. This value represents the number of ridges in a 25 mm(2) area and reflects the ridge density value. Ridge densities analysed on different areas of footprints were compared with each other using the Friedman test for related samples. The total footprint ridge density was calculated as the sum of the ridge density in the four areas of footprints included in the study (F1 + F2 + F3 + F4). The results show that the mean footprint ridge density was higher in females than males in all the designated areas of the footprints. The sex differences in footprint ridge density were observed to be statistically significant in the analysed areas of the footprint, except for the heel region of the left footprint. The total footprint ridge density was also observed to be significantly higher among females than males. A statistically significant correlation is shown in the ridge densities among most areas of both left and right sides. Based on receiver operating characteristic (ROC) curve analysis, the sexing potential of footprint ridge density was observed to be considerably higher on the right side. The sexing potential for the four areas ranged between 69.2% and 85.3% on the right side, and between 59.2% and 69.6% on the left side. ROC analysis of the total footprint ridge density shows that the sexing potential of the right and left footprint was 91.5% and 77.7% respectively. The study concludes that footprint ridge density can be utilised in the determination of sex as a supportive parameter. The findings of the study should be utilised only on the north Indian population and may not be internationally generalisable. © The Author(s) 2014.

Mass and energy transfer across the Earth's magnetopause caused by vortex-induced reconnection: Mass and energy transfer by K-H vortex

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

Nakamura, T. K. M.; Eriksson, S.; Hasegawa, H.

When the interplanetary magnetic field (IMF) is strongly northward, a boundary layer that contains a considerable amount of plasma of magnetosheath origin is often observed along and earthward of the low-latitude magnetopause. Such a pre-existing boundary layer, with a higher density than observed in the adjacent magnetosphere, reduces the local Alfvén speed and allows the Kelvin-Helmholtz instability (KHI) to grow more strongly. We employ a three-dimensional fully kinetic simulation to model an event observed by the Magnetospheric Multiscale (MMS) mission in which the spacecraft detected substantial KH waves between a pre-existing boundary layer and the magnetosheath during strong northward IMF.more » Initial results of this simulation [Nakamura et al., 2017] have successfully demonstrated ion-scale signatures of magnetic reconnection induced by the non-linearly developed KH vortex, which are quantitatively consistent with MMS observations. Furthermore, we quantify the simulated mass and energy transfer processes driven by this vortex-induced reconnection (VIR) and show that during this particular MMS event (i) mass enters a new mixing layer formed by the VIR more efficiently from the pre-existing boundary layer side than from the magnetosheath side, (ii) mixed plasmas within the new mixing layer convect tailward along the magnetopause at more than half the magnetosheath flow speed, and (iii) energy dissipation in localized VIR dissipation regions results in a strong parallel electron heating within the mixing layer. Finally, the quantitative agreements between the simulation and MMS observations allow new predictions that elucidate how the mass and energy transfer processes occur near the magnetopause during strong northward IMF.« less

Maximization of current efficiency for organic pollutants oxidation at BDD, Ti/SnO2-Sb/PbO2, and Ti/SnO2-Sb anodes.

PubMed

Xing, Xuan; Ni, Jinren; Zhu, Xiuping; Jiang, Yi; Xia, Jianxin

2018-08-01

Whereas electrochemical oxidation is noted for its ability to degrade bio-refractory organics, it has also been incorrectly criticized for excessive energy consumption. The present paper rectifies this misunderstanding by demonstrating that the energy actually consumed in the degradation process is much less than that wasted in the side reaction of oxygen evolution. To minimize the side reaction, the possible highest instantaneous current efficiency (PHICE) for electrochemical oxidation of phenol at Boron-doped Diamond (BDD), Ti/SnO 2 -Sb/PbO 2 (PbO 2 ), and Ti/SnO 2 -Sb (SnO 2 ) anodes has been investigated systematically, and found to reach almost 100% at the BDD anode compared with 23% at the PbO 2 anode and 9% at the SnO 2 anode. The significant discrepancy between PHICE values at the various anodes is interpreted in terms of different existing forms of hydroxyl radicals. For each anode system, the PHICEs are maintained experimentally using a computer-controlled exponential decay current mode throughout the electrolysis process. For applications, the minimized energy consumption is predicted by response surface methodology, and demonstrated for the BDD anode system. Consequently, almost 100% current efficiency is achieved (for a relatively meagre energy consumption of 17.2 kWh kgCOD -1 ) along with excellent COD degradation efficiency by optimizing the initial current density, flow rate, electrolysis time, and exponential decay constant. Compared with galvanostatic conditions, over 70% of the energy is saved in the present study, thus demonstrating the great potential of electrochemical oxidation for practical applications. Copyright © 2018 Elsevier Ltd. All rights reserved.

Mass and energy transfer across the Earth's magnetopause caused by vortex-induced reconnection: Mass and energy transfer by K-H vortex

DOE PAGES

Nakamura, T. K. M.; Eriksson, S.; Hasegawa, H.; ...

2017-10-23

When the interplanetary magnetic field (IMF) is strongly northward, a boundary layer that contains a considerable amount of plasma of magnetosheath origin is often observed along and earthward of the low-latitude magnetopause. Such a pre-existing boundary layer, with a higher density than observed in the adjacent magnetosphere, reduces the local Alfvén speed and allows the Kelvin-Helmholtz instability (KHI) to grow more strongly. We employ a three-dimensional fully kinetic simulation to model an event observed by the Magnetospheric Multiscale (MMS) mission in which the spacecraft detected substantial KH waves between a pre-existing boundary layer and the magnetosheath during strong northward IMF.more » Initial results of this simulation [Nakamura et al., 2017] have successfully demonstrated ion-scale signatures of magnetic reconnection induced by the non-linearly developed KH vortex, which are quantitatively consistent with MMS observations. Furthermore, we quantify the simulated mass and energy transfer processes driven by this vortex-induced reconnection (VIR) and show that during this particular MMS event (i) mass enters a new mixing layer formed by the VIR more efficiently from the pre-existing boundary layer side than from the magnetosheath side, (ii) mixed plasmas within the new mixing layer convect tailward along the magnetopause at more than half the magnetosheath flow speed, and (iii) energy dissipation in localized VIR dissipation regions results in a strong parallel electron heating within the mixing layer. Finally, the quantitative agreements between the simulation and MMS observations allow new predictions that elucidate how the mass and energy transfer processes occur near the magnetopause during strong northward IMF.« less

Strong texturing of lithium metal in batteries

DOE PAGES

Shi, Feifei; Pei, Allen; Vailionis, Arturas; ...

2017-10-30

Lithium, with its high theoretical specific capacity and lowest electrochemical potential, has been recognized as the ultimate negative electrode material for next-generation lithium-based high-energy-density batteries. However, a key challenge that has yet to be overcome is the inferior reversibility of Li plating and stripping, typically thought to be related to the uncontrollable morphology evolution of the Li anode during cycling. Here we show that Li-metal texturing (preferential crystallographic orientation) occurs during electrochemical deposition, which governs the morphological change of the Li anode. X-ray diffraction pole-figure analysis demonstrates that the texture of Li deposits is primarily dependent on the type ofmore » additive or cross-over molecule from the cathode side. With adsorbed additives, like LiNO 3 and polysulfide, the lithium deposits are strongly textured, with Li (110) planes parallel to the substrate, and thus exhibit uniform, rounded morphology. A growth diagram of lithium deposits is given to connect various texture and morphology scenarios for different battery electrolytes. In conclusion, this understanding of lithium electrocrystallization from the crystallographic point of view provides significant insight for future lithium anode materials design in high-energy-density batteries.« less

Strong texturing of lithium metal in batteries

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

Shi, Feifei; Pei, Allen; Vailionis, Arturas

Lithium, with its high theoretical specific capacity and lowest electrochemical potential, has been recognized as the ultimate negative electrode material for next-generation lithium-based high-energy-density batteries. However, a key challenge that has yet to be overcome is the inferior reversibility of Li plating and stripping, typically thought to be related to the uncontrollable morphology evolution of the Li anode during cycling. Here we show that Li-metal texturing (preferential crystallographic orientation) occurs during electrochemical deposition, which governs the morphological change of the Li anode. X-ray diffraction pole-figure analysis demonstrates that the texture of Li deposits is primarily dependent on the type ofmore » additive or cross-over molecule from the cathode side. With adsorbed additives, like LiNO 3 and polysulfide, the lithium deposits are strongly textured, with Li (110) planes parallel to the substrate, and thus exhibit uniform, rounded morphology. A growth diagram of lithium deposits is given to connect various texture and morphology scenarios for different battery electrolytes. In conclusion, this understanding of lithium electrocrystallization from the crystallographic point of view provides significant insight for future lithium anode materials design in high-energy-density batteries.« less

A Thomson scattering diagnostic on the Pegasus Toroidal experiment.

PubMed

Schlossberg, D J; Schoenbeck, N L; Dowd, A S; Fonck, R J; Moritz, J I; Thome, K E; Winz, G R

2012-10-01

By exploiting advances in high-energy pulsed lasers, volume phase holographic diffraction gratings, and image intensified CCD cameras, a new Thomson scattering system has been designed to operate from 532 - 592 nm on the Pegasus Toroidal Experiment. The system uses a frequency-doubled, Q-switched Nd:YAG laser operating with an energy of 2 J at 532 nm and a pulse duration of 7 ns FWHM. The beam path is < 7m, the beam diameter remains ≤ 3 mm throughout the plasma, and the beam dump and optical baffling is located in vacuum but can be removed for maintenance by closing a gate valve. A custom lens system collects scattered photons from 15 cm < R(maj) < 85 cm at ~F∕6 with 14 mm radial resolution. Initial measurements will be made at 12 spatial locations with 12 simultaneous background measurements at corresponding locations. The estimated signal at the machine-side collection optics is ~3.5 × 10(4) photons for plasma densities of 10(19) m(-3). Typical plasmas measured will range from densities of mid-10(18) to mid-10(19) m(-3) with electron temperatures from 10 to 1000 eV.

Diffuse Waves and Energy Densities Near Boundaries

NASA Astrophysics Data System (ADS)

Sanchez-Sesma, F. J.; Rodriguez-Castellanos, A.; Campillo, M.; Perton, M.; Luzon, F.; Perez-Ruiz, J. A.

2007-12-01

Green function can be retrieved from averaging cross correlations of motions within a diffuse field. In fact, it has been shown that for an elastic inhomogeneous, anisotropic medium under equipartitioned, isotropic illumination, the average cross correlations are proportional to the imaginary part of Green function. For instance coda waves are due to multiple scattering and their intensities follow diffusive regimes. Coda waves and the noise sample the medium and effectively carry information along their paths. In this work we explore the consequences of assuming both source and receiver at the same point. From the observable side, the autocorrelation is proportional to the energy density at a given point. On the other hand, the imaginary part of the Green function at the source itself is finite because the singularity of Green function is restricted to the real part. The energy density at a point is proportional with the trace of the imaginary part of Green function tensor at the source itself. The Green function availability may allow establishing the theoretical energy density of a seismic diffuse field generated by a background equipartitioned excitation. We study an elastic layer with free surface and overlaying a half space and compute the imaginary part of the Green function for various depths. We show that the resulting spectrum is indeed closely related to the layer dynamic response and the corresponding resonant frequencies are revealed. One implication of present findings lies in the fact that spatial variations may be useful in detecting the presence of a target by its signature in the distribution of diffuse energy. These results may be useful in assessing the seismic response of a given site if strong ground motions are scarce. It suffices having a reasonable illumination from micro earthquakes and noise. We consider that the imaginary part of Green function at the source is a spectral signature of the site. The relative importance of the peaks of this energy spectrum, ruling out non linear effects, may influence the seismic response for future earthquakes. Partial supports from DGAPA-UNAM, Project IN114706, Mexico; from Proyect MCyT CGL2005-05500-C02/BTE, Spain; from project DyETI of INSU-CNRS, France, and from the Instituto Mexicano del Petróleo are greatly appreciated.

Multi-domain electromagnetic absorption of triangular quantum rings

NASA Astrophysics Data System (ADS)

Sitek, Anna; Thorgilsson, Gunnar; Gudmundsson, Vidar; Manolescu, Andrei

2016-06-01

We present a theoretical study of the unielectronic energy spectra, electron localization, and optical absorption of triangular core-shell quantum rings. We show how these properties depend on geometric details of the triangle, such as side thickness or corners’ symmetry. For equilateral triangles, the lowest six energy states (including spin) are grouped in an energy shell, are localized only around corner areas, and are separated by a large energy gap from the states with higher energy which are localized on the sides of the triangle. The energy levels strongly depend on the aspect ratio of the triangle sides, i.e., thickness/length ratio, in such a way that the energy differences are not monotonous functions of this ratio. In particular, the energy gap between the group of states localized in corners and the states localized on the sides strongly decreases with increasing the side thickness, and then slightly increases for thicker samples. With increasing the thickness the low-energy shell remains distinct but the spatial distribution of these states spreads. The behavior of the energy levels and localization leads to a thickness-dependent absorption spectrum where one transition may be tuned in the THz domain and a second transition can be tuned from THz to the infrared range of electromagnetic spectrum. We show how these features may be further controlled with an external magnetic field. In this work the electron-electron Coulomb repulsion is neglected.

Multi-domain electromagnetic absorption of triangular quantum rings.

PubMed

Sitek, Anna; Thorgilsson, Gunnar; Gudmundsson, Vidar; Manolescu, Andrei

2016-06-03

We present a theoretical study of the unielectronic energy spectra, electron localization, and optical absorption of triangular core-shell quantum rings. We show how these properties depend on geometric details of the triangle, such as side thickness or corners' symmetry. For equilateral triangles, the lowest six energy states (including spin) are grouped in an energy shell, are localized only around corner areas, and are separated by a large energy gap from the states with higher energy which are localized on the sides of the triangle. The energy levels strongly depend on the aspect ratio of the triangle sides, i.e., thickness/length ratio, in such a way that the energy differences are not monotonous functions of this ratio. In particular, the energy gap between the group of states localized in corners and the states localized on the sides strongly decreases with increasing the side thickness, and then slightly increases for thicker samples. With increasing the thickness the low-energy shell remains distinct but the spatial distribution of these states spreads. The behavior of the energy levels and localization leads to a thickness-dependent absorption spectrum where one transition may be tuned in the THz domain and a second transition can be tuned from THz to the infrared range of electromagnetic spectrum. We show how these features may be further controlled with an external magnetic field. In this work the electron-electron Coulomb repulsion is neglected.

Lithium-coated polymeric matrix as a minimum volume-change and dendrite-free lithium metal anode

PubMed Central

Liu, Yayuan; Lin, Dingchang; Liang, Zheng; Zhao, Jie; Yan, Kai; Cui, Yi

2016-01-01

Lithium metal is the ideal anode for the next generation of high-energy-density batteries. Nevertheless, dendrite growth, side reactions and infinite relative volume change have prevented it from practical applications. Here, we demonstrate a promising metallic lithium anode design by infusing molten lithium into a polymeric matrix. The electrospun polyimide employed is stable against highly reactive molten lithium and, via a conformal layer of zinc oxide coating to render the surface lithiophilic, molten lithium can be drawn into the matrix, affording a nano-porous lithium electrode. Importantly, the polymeric backbone enables uniform lithium stripping/plating, which successfully confines lithium within the matrix, realizing minimum volume change and effective dendrite suppression. The porous electrode reduces the effective current density; thus, flat voltage profiles and stable cycling of more than 100 cycles is achieved even at a high current density of 5 mA cm−2 in both carbonate and ether electrolyte. The advantages of the porous, polymeric matrix provide important insights into the design principles of lithium metal anodes. PMID:26987481

The radiation-belt electron phase-space-density response to stream-interaction regions: A study combining multi-point observations, data-assimilation, and physics-based modeling

NASA Astrophysics Data System (ADS)

Kellerman, A. C.; Shprits, Y.; McPherron, R. L.; Kondrashov, D. A.; Weygand, J. M.; Zhu, H.; Drozdov, A.

2017-12-01

Presented is an analysis of the phase-space density (PSD) response to the stream-interaction region (SIR), which utilizes a reanalysis dataset principally comprised of the data-assimilative Versatile Electron Radiation Belt (VERB) code, Van Allen Probe and GOES observations. The dataset spans the period 2012-2017, and includes several SIR (and CIR) storms. The PSD is examined for evidence of injections, transport, acceleration, and loss by considering the instantaneous and time-averaged change at adiabatic invariant values that correspond to ring-current, relativistic, and ultra-relativistic energies. In the solar wind, the following variables in the slow and fast wind on either side of the stream interface (SI) are considered in each case: the coronal hole polarity, IMF, solar wind speed, density, pressure, and SI tilt angle. In the magnetosphere, the Dst, AE, and past PSD state are considered. Presented is an analysis of the dominant mechanisms, both external and internal to the magnetosphere, that cause radiation-belt electron non-adiabatic changes during the passage of these fascinating solar wind structures.

Lithium-coated polymeric matrix as a minimum volume-change and dendrite-free lithium metal anode

DOE PAGES

Liu, Yayuan; Lin, Dingchang; Liang, Zheng; ...

2016-03-18

Lithium metal is the ideal anode for the next generation of high-energy-density batteries. Nevertheless, dendrite growth, side reactions and infinite relative volume change have prevented it from practical applications. Here, we demonstrate a promising metallic lithium anode design by infusing molten lithium into a polymeric matrix. The electrospun polyimide employed is stable against highly reactive molten lithium and, via a conformal layer of zinc oxide coating to render the surface lithiophilic, molten lithium can be drawn into the matrix, affording a nano-porous lithium electrode. Importantly, the polymeric backbone enables uniform lithium stripping/plating, which successfully confines lithium within the matrix, realizingmore » minimum volume change and effective dendrite suppression. The porous electrode reduces the effective current density; thus, flat voltage profiles and stable cycling of more than 100 cycles is achieved even at a high current density of 5 mA cm -2 in both carbonate and ether electrolyte. Furthermore, the advantages of the porous, polymeric matrix provide important insights into the design principles of lithium metal anodes.« less

Lithium-coated polymeric matrix as a minimum volume-change and dendrite-free lithium metal anode

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

Liu, Yayuan; Lin, Dingchang; Liang, Zheng

Lithium metal is the ideal anode for the next generation of high-energy-density batteries. Nevertheless, dendrite growth, side reactions and infinite relative volume change have prevented it from practical applications. Here, we demonstrate a promising metallic lithium anode design by infusing molten lithium into a polymeric matrix. The electrospun polyimide employed is stable against highly reactive molten lithium and, via a conformal layer of zinc oxide coating to render the surface lithiophilic, molten lithium can be drawn into the matrix, affording a nano-porous lithium electrode. Importantly, the polymeric backbone enables uniform lithium stripping/plating, which successfully confines lithium within the matrix, realizingmore » minimum volume change and effective dendrite suppression. The porous electrode reduces the effective current density; thus, flat voltage profiles and stable cycling of more than 100 cycles is achieved even at a high current density of 5 mA cm -2 in both carbonate and ether electrolyte. Furthermore, the advantages of the porous, polymeric matrix provide important insights into the design principles of lithium metal anodes.« less

Substorm-related thermospheric density and wind disturbances derived from CHAMP observations

NASA Astrophysics Data System (ADS)

Ritter, P.; Lühr, H.; Doornbos, E.

2010-06-01

The input of energy and momentum from the magnetosphere is most efficiently coupled into the high latitude ionosphere-thermosphere. The phenomenon we are focusing on here is the magnetospheric substorm. This paper presents substorm related observations of the thermosphere derived from the CHAMP satellite. With its sensitive accelerometer the satellite can measure the air density and zonal winds. Based on a large number of substorm events the average high and low latitude thermospheric response to substorm onsets was deduced. During magnetic substorms the thermospheric density is enhanced first at high latitudes. Then the disturbance travels at an average speed of 650 m/s to lower latitudes, and 3-4 h later the bulge reaches the equator on the night side. Under the influence of the Coriolis force the travelling atmospheric disturbance (TAD) is deflected westward. In accordance with present-day atmospheric models the disturbance zonal wind velocities during substorms are close to zero near the equator before midnight and attain moderate westward velocities after midnight. In general, the wind system is only weakly perturbed (Δvy<20 m/s) by substorms.

Simultaneous Noncontact Precision Imaging of Microstructural and Thickness Variation in Dielectric Materials Using Terahertz Energy

NASA Technical Reports Server (NTRS)

Roth, Don J.; Seebo, Jeffrey P.; Winfree, William P.

2008-01-01

This article describes a noncontact single-sided terahertz electromagnetic measurement and imaging method that simultaneously characterizes microstructural (egs. spatially-lateral density) and thickness variation in dielectric (insulating) materials. The method was demonstrated for two materials-Space Shuttle External Tank sprayed-on foam insulation and a silicon nitride ceramic. It is believed that this method can be used as an inspection method for current and future NASA thermal protection system and other dielectric material inspection applications, where microstructural and thickness variation require precision mapping. Scale-up to more complex shapes such as cylindrical structures and structures with beveled regions would appear to be feasible.

Platinum atomic wire encapsulated in gold nanotubes: A first principle study

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

Nigam, Sandeep, E-mail: snigam@barc.gov.in; Majumder, Chiranjib; Sahoo, Suman K.

2014-04-24

The nanotubes of gold incorporated with platinum atomic wire have been investigated by means of firstprinciples density functional theory with plane wave pseudopotential approximation. The structure with zig-zag chain of Pt atoms in side gold is found to be 0.73 eV lower in energy in comparison to straight chain of platinum atoms. The Fermi level of the composite tube was consisting of d-orbitals of Pt atoms. Further interaction of oxygen with these tubes reveals that while tube with zig-zag Pt prefers dissociative adsorption of oxygen molecule, the gold tube with linear Pt wire favors molecular adsorption.

Adsorption of cyanogen chloride on the surface of boron nitride nanotubes for CNCl sensing

NASA Astrophysics Data System (ADS)

Movlarooy, Tayebeh; Fadradi, Mahboobeh Amiri

2018-05-01

The adsorption of CNCl gas, on the surface of boron nitride nanotubes in pure form, as well as doped with Al and Ga, based on the density functional theory (DFT) has been studied. The electron and structural properties of pristine and doped nanotubes have been investigated. By calculating the adsorption energy, the most stable positions and the equilibrium distance are obtained, and charge transferred and electronic properties have been calculated. The most stable molecule adsorption position for pure nanotube is obtained at the center of the hexagon and for doped nanotube above the impurity atom from N side.

Hydrophobic polymer covered by a grating electrode for converting the mechanical energy of water droplets into electrical energy

NASA Astrophysics Data System (ADS)

Helseth, L. E.; Guo, X. D.

2016-04-01

Water contact electric harvesting has a great potential as a new energy technology for powering small-scale electronics, but a better understanding of the dynamics governing the conversion from mechanical to electrical energy on the polymer surfaces is needed. Important questions are how current correlates with droplet kinetic energy and what happens to the charge dynamics when a large number of droplets are incident on the polymer simultaneously. Here we address these questions by studying the current that is generated in an external electrical circuit when water droplets impinge on hydrophobic fluorinated ethylene propylene film containing a grating electrode on the back side. Droplets moving down an inclined polymer plane exhibit a characteristic periodic current time trace, and it is found that the peak current scales with sine of the inclination angle. For single droplets in free fall impinging onto the polymer, it is found that the initial peak current scales with the height of the free fall. The transition from individual droplets to a nearly continuous stream was investigated using the spectral density of the current signal. In both regimes, the high frequency content of the spectral density scales as f -2. For low frequencies, the low frequency content at low volume rates was noisy but nearly constant, whereas for high volume rates an increase with frequency is observed. It is demonstrated that the output signal from the system exposed to water droplets from a garden hose can be rectified and harvested by a 33 μF capacitor, where the stored energy increases at a rate of about 20 μJ in 100 s.

Variations of the ionospheric parameters and vertical electron density distribution at the northern edge of the EIA from 2010 to 2015 along 95°E and comparison with the IRI-2012

NASA Astrophysics Data System (ADS)

Kalita, Bitap Raj; Bhuyan, Pradip Kumar

2017-07-01

The vertical electron density profiles over Dibrugarh (27.5°N, 95°E, 43° dip) a low mid latitude station normally located at the northern edge of the EIA for the period of July 2010 till October 2015 are constructed from the measured bottom side profiles and ionosonde-GPS TEC assisted Topside Sounder Model (TSM) topside profiles. The bottom side density profiles are obtained by using POLAN on the manually scaled ionograms. The topside is constructed by the modified ionosonde assisted TSM model (TaP-TSM assisted by POLAN) which is integrated with POLAN for the first time. The reconstructed vertical profile is compared with the IRI predicted density profile and the electron density profile obtained from the COSMIC/FORMOSAT radio occultation measurements over Dibrugarh. The bottom side density profiles are fitted to the IRI bottom side function to obtain best-fit bottom side thickness parameter B0 and shape parameter B1. The temporal and solar activity variation of the B-parameters over Dibrugarh are investigated and compared to those predicted by IRI-2012 model with ABT-2009 option. The bottom side thickness parameter B0 predicted by the IRI model is found to be similar to the B0 measured over Dibrugarh in the night time and the forenoon hours. Differences are observed in the early morning and the afternoon period. The IRI doesn't reproduce the morning collapse of B0 and overestimates the B0 over Dibrugarh in the afternoon period, particularly in summer and equinox. The IRI model predictions are closest to the measured B0 in the winter of low solar activity. The B0 over Dibrugarh is found to increase by about 15% with solar activity during the period of study encompassing almost the first half of solar cycle 24 but solar activity effect was not observed in the B1 parameter. The topside profile obtained from TaP profiler is thicker than the IRI topside in equinox from afternoon to sunrise period but is similar to the IRI in summer daytime. The differences in the bottom side may be attributed to the non-inclusion of ground measurements from 90°E to 100°E longitude in the ABT-2009 model while differences in the topside could be due the non-uniform longitudinal distribution of topside sounder profiles data and the stronger fountain effect in this longitude.

Metal-organic framework-based separator for lithium-sulfur batteries

NASA Astrophysics Data System (ADS)

Bai, Songyan; Liu, Xizheng; Zhu, Kai; Wu, Shichao; Zhou, Haoshen

2016-07-01

Lithium-sulfur batteries are a promising energy-storage technology due to their relatively low cost and high theoretical energy density. However, one of their major technical problems is the shuttling of soluble polysulfides between electrodes, resulting in rapid capacity fading. Here, we present a metal-organic framework (MOF)-based battery separator to mitigate the shuttling problem. We show that the MOF-based separator acts as an ionic sieve in lithium-sulfur batteries, which selectively sieves Li+ ions while efficiently suppressing undesired polysulfides migrating to the anode side. When a sulfur-containing mesoporous carbon material (approximately 70 wt% sulfur content) is used as a cathode composite without elaborate synthesis or surface modification, a lithium-sulfur battery with a MOF-based separator exhibits a low capacity decay rate (0.019% per cycle over 1,500 cycles). Moreover, there is almost no capacity fading after the initial 100 cycles. Our approach demonstrates the potential for MOF-based materials as separators for energy-storage applications.

Insights into colour-tuning of chlorophyll optical response in green plants.

PubMed

Jornet-Somoza, Joaquim; Alberdi-Rodriguez, Joseba; Milne, Bruce F; Andrade, Xavier; Marques, Miguel A L; Nogueira, Fernando; Oliveira, Micael J T; Stewart, James J P; Rubio, Angel

2015-10-28

First-principles calculations within the framework of real-space time-dependent density functional theory have been performed for the complete chlorophyll (Chl) network of the light-harvesting complex from green plants, LHC-II. A local-dipole analysis method developed for this work has made possible the studies of the optical response of individual Chl molecules subjected to the influence of the remainder of the chromophore network. The spectra calculated using our real-space TDDFT method agree with previous suggestions that weak interaction with the protein microenvironment should produce only minor changes in the absorption spectrum of Chl chromophores in LHC-II. In addition, relative shifting of Chl absorption energies leads the stromal and lumenal sides of LHC-II to absorb in slightly different parts of the visible spectrum providing greater coverage of the available light frequencies. The site-specific alterations in Chl excitation energies support the existence of intrinsic energy transfer pathways within the LHC-II complex.

Insights into colour-tuning of chlorophyll optical response in green plants

DOE PAGES

Jornet-Somoza, Joaquim; Alberdi-Rodriguez, Joseba; Milne, Bruce F.; ...

2015-07-17

Here, we performed first-principles calculations within the framework of real-space time-dependent density functional theory for the complete chlorophyll (Chl) network of the light-harvesting complex from green plants, LHC-II. A local-dipole analysis method developed for this work has made possible the studies of the optical response of individual Chl molecules subjected to the influence of the remainder of the chromophore network. The spectra calculated using our real-space TDDFT method agree with previous suggestions that weak interaction with the protein microenvironment should produce only minor changes in the absorption spectrum of Chl chromophores in LHC-II. In addition, relative shifting of Chl absorptionmore » energies leads the stromal and lumenal sides of LHC-II to absorb in slightly different parts of the visible spectrum providing greater coverage of the available light frequencies. The site-specific alterations in Chl excitation energies support the existence of intrinsic energy transfer pathways within the LHC-II complex.« less

A novel branched side-chain-type sulfonated polyimide membrane with flexible sulfoalkyl pendants and trifluoromethyl groups for vanadium redox flow batteries

NASA Astrophysics Data System (ADS)

Li, Jinchao; Liu, Suqin; He, Zhen; Zhou, Zhi

2017-04-01

A novel branched side-chain-type sulfonated polyimide (6F-s-bSPI) membrane with accessible branching agents of melamine, hydrophobic trifluoromethyl groups (sbnd CF3), and flexible sulfoalkyl pendants is prepared by a high-temperature polycondensation and post-sulfonation method for use in vanadium redox flow batteries (VRFBs). The chemical structure of the 6F-s-bSPI membrane is confirmed by ATR-FTIR and 1H NMR spectra. The physico-chemical properties of the as-prepared 6F-s-bSPI membrane are systematically investigated and found to be strongly related to the specially designed structure. The 6F-s-bSPI membrane offers a reduced cost and possesses a significantly lowered vanadium ion permeability (1.18 × 10-7 cm2 min-1) compared to the linear SPI (2.25 × 10-7 cm2 min-1) and commercial Nafion 115 (1.36 × 10-6 cm2 min-1) membranes, prolonging the self-discharge duration of the VRFBs. In addition, the VRFB assembled with a 6F-s-bSPI membrane shows higher coulombic (98.3%-99.7%) and energy efficiencies (88.4%-66.12%) than that with a SPI or Nafion 115 membrane under current densities ranging from 20 to 100 mA cm-2. Moreover, the VRFB with a 6F-s-bSPI membrane delivers a stable cycling performance over 100 cycles with no decline in coulombic and energy efficiencies. These results show that the branched side-chain-type structure is a promising design to prepare excellent proton conductive membranes.

Characterization of Seasonally Dependent Emergent Vegetation Variables for Coastal Impact Models

NASA Astrophysics Data System (ADS)

Stellern, C.; Grossman, E.; Linneman, S. R.; Fuller, R.

2015-12-01

Emergent wetland vegetation has been shown to mitigate coastal inundation and erosion hazards by reducing wave energy through friction (Shepard et al., 2011), although its use in coastal protection planning is limited because predictive models require improved vegetation data. We isolated biophysical characteristics (biomass, stem density, rigidity, etc.) of plants using horizontal digital photographs (Side-On Photos) in conjunction with remote sensing and physical surveys. We studied the dominant salt-marsh species/assemblages in Port Susan Bay of Washington State, a vulnerable estuary that has experienced up to 1 kilometer of marsh retreat since the mid-1960s. We measured plant height, stem diameter, stem density (area available for flow) from fall to early spring (August 2014 through April 2015) using Side-On Photography and digital image processing techniques. Metrics from Side-On Photography were highly correlated to physical lab measurements. Vegetation rigidity was measured in-situ with a handheld digital scale with respect to measurement height and bending angle. Plant elasticity showed a strong correlation to stem diameter in two dominant bulrush species. We employed remote sensing supervised classifications techniques (Maximum-Likelihood and Decision Tree Classifiers) to hyperspectral imagery to map the spatial extent of vegetation assemblages with an overall accuracy of 86.7%. Combining these methods enabled us to extrapolate and validate vegetation characteristics across the study area and to estimate species-specific friction coefficients for input to cross-shore wave models. On-going studies include sensitivity analyses of wave models to seasonally-dependent vegetation parameters in the nearshore and ultimately wave impacts along the coast. By accounting for site-specific and spatiotemporal variability in vegetation data, we inform scientific understanding of the interactions of vegetation, waves, and sediment processes.

CO2 Mitigation Measures of Power Sector and Its Integrated Optimization in China

PubMed Central

Dai, Pan; Chen, Guang; Zhou, Hao; Su, Meirong; Bao, Haixia

2012-01-01

Power sector is responsible for about 40% of the total CO2 emissions in the world and plays a leading role in climate change mitigation. In this study, measures that lower CO2 emissions from the supply side, demand side, and power grid are discussed, based on which, an integrated optimization model of CO2 mitigation (IOCM) is proposed. Virtual energy, referring to energy saving capacity in both demand side and the power grid, together with conventional energy in supply side, is unified planning for IOCM. Consequently, the optimal plan of energy distribution, considering both economic benefits and mitigation benefits, is figured out through the application of IOCM. The results indicate that development of demand side management (DSM) and smart grid can make great contributions to CO2 mitigation of power sector in China by reducing the CO2 emissions by 10.02% and 12.59%, respectively, in 2015, and in 2020. PMID:23213305

Deuteration as a Means to Tune Crystallinity of Conducting Polymers

DOE PAGES

Jakowski, Jacek; Huang, Jingsong; Garashchuk, Sophya; ...

2017-08-25

The effects of deuterium isotope substitution on conjugated polymer chain stacking of poly(3-hexylthiophene) is studied in this paper experimentally by X-ray diffraction (XRD) in combination with gel permeation chromatography and theoretically using density functional theory and quantum molecular dynamics. For four P3HT materials with different levels of deuteration (pristine, main-chain deuterated, side-chain deuterated, and fully deuterated), the XRD measurements show that main-chain thiophene deuteration significantly reduces crystallinity, regardless of the side-chain deuteration. The reduction of crystallinity due to the main-chain deuteration is a quantum nuclear effect resulting from a static zero-point vibrational energy combined with a dynamic correlation of themore » dipole fluctuations. The quantum molecular dynamics simulations confirm the interchain correlation of the proton–proton and deuteron–deuteron motions but not of the proton–deuteron motion. Thus and finally, isotopic purity is an important factor affecting stability and properties of conjugated polymer crystals, which should be considered in the design of electronic and spintronic devices.« less

Deuteration as a Means to Tune Crystallinity of Conducting Polymers

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

Jakowski, Jacek; Huang, Jingsong; Garashchuk, Sophya

The effects of deuterium isotope substitution on conjugated polymer chain stacking of poly(3-hexylthiophene) is studied in this paper experimentally by X-ray diffraction (XRD) in combination with gel permeation chromatography and theoretically using density functional theory and quantum molecular dynamics. For four P3HT materials with different levels of deuteration (pristine, main-chain deuterated, side-chain deuterated, and fully deuterated), the XRD measurements show that main-chain thiophene deuteration significantly reduces crystallinity, regardless of the side-chain deuteration. The reduction of crystallinity due to the main-chain deuteration is a quantum nuclear effect resulting from a static zero-point vibrational energy combined with a dynamic correlation of themore » dipole fluctuations. The quantum molecular dynamics simulations confirm the interchain correlation of the proton–proton and deuteron–deuteron motions but not of the proton–deuteron motion. Thus and finally, isotopic purity is an important factor affecting stability and properties of conjugated polymer crystals, which should be considered in the design of electronic and spintronic devices.« less

Theoretical investigation of the divacancies in boron nitride nanotubes: Properties and surface reactivity toward various adsorbates

NASA Astrophysics Data System (ADS)

Zhao, Jing-xiang; Ding, Yi-hong

2009-07-01

The recent study has shown that the point defects formed under electron irradiation in the boron nitride nanotubes (BNNTs) are primarily BN divacancies. In the present work, we explore the properties of BNNTs with divacancies and estimate their surface reactivity toward various adsorbates through density functional theory calculations. Divacancies in BNNTs can self-heal by spontaneously reconstructing stable structures that have two pentagons side by side with an octagon (585). The formation energies, which strongly depend on the divacancy orientation with respect to the tube axis, increase with increasing tube diameters. Compared to the reactivity of the perfect BNNT, those sites near the divacancies have a higher reactivity due to the formation of frustrated B-B and N-N bonds and the local strain induced by pentagonal and octagonal rings. The present results might be useful for deeply understanding the nature of defects in BNNTs and rendering BNNTs promising for many applications, especially in nanoelectronics.

On-Surface Synthesis and Characterization of Honeycombene Oligophenylene Macrocycles.

PubMed

Chen, Min; Shang, Jian; Wang, Yongfeng; Wu, Kai; Kuttner, Julian; Hilt, Gerhard; Hieringer, Wolfgang; Gottfried, J Michael

2017-01-24

We report the on-surface formation and characterization of [30]-honeycombene, a cyclotriacontaphenylene, which consists of 30 phenyl rings (C 180 H 120 ) and has a diameter of 4.0 nm. This shape-persistent, conjugated, and unsubstituted hexagonal hydrocarbon macrocycle was obtained by solvent-free synthesis on a silver (111) single-crystal surface, making solubility-enhancing alkyl side groups unnecessary. Side products include strained macrocycles with square, pentagonal, and heptagonal shape. The molecules were characterized by scanning tunneling microscopy and density functional theory (DFT) calculations. On the Ag(111) surface, the macrocycles act as molecular quantum corrals and lead to the confinement of surface-state electrons inside the central cavity. The energy of the confined surface state correlates with the size of the macrocycle and is well described by a particle-in-the-box model. Tunneling spectroscopy suggests conjugation within the planar rings and reveals influences of self-assembly on the electronic structure. While the adsorbed molecules appear to be approximately planar, the free molecules have nonplanar conformation, according to DFT.

Effects of Acids, Bases, and Heteroatoms on Proximal Radial Distribution Functions for Proteins.

PubMed

Nguyen, Bao Linh; Pettitt, B Montgomery

2015-04-14

The proximal distribution of water around proteins is a convenient method of quantifying solvation. We consider the effect of charged and sulfur-containing amino acid side-chain atoms on the proximal radial distribution function (pRDF) of water molecules around proteins using side-chain analogs. The pRDF represents the relative probability of finding any solvent molecule at a distance from the closest or surface perpendicular protein atom. We consider the near-neighbor distribution. Previously, pRDFs were shown to be universal descriptors of the water molecules around C, N, and O atom types across hundreds of globular proteins. Using averaged pRDFs, a solvent density around any globular protein can be reconstructed with controllable relative error. Solvent reconstruction using the additional information from charged amino acid side-chain atom types from both small models and protein averages reveals the effects of surface charge distribution on solvent density and improves the reconstruction errors relative to simulation. Solvent density reconstructions from the small-molecule models are as effective and less computationally demanding than reconstructions from full macromolecular models in reproducing preferred hydration sites and solvent density fluctuations.

Structure of the ripple phase in lecithin bilayers.

PubMed Central

Sun, W J; Tristram-Nagle, S; Suter, R M; Nagle, J F

1996-01-01

The phases of the x-ray form factors are derived for the ripple (Pbeta') thermodynamic phase in the lecithin bilayer system. By combining these phases with experimental intensity data, the electron density map of the ripple phase of dimyristoyl-phosphatidylcholine is constructed. The phases are derived by fitting the intensity data to two-dimensional electron density models, which are created by convolving an asymmetric triangular ripple profile with a transbilayer electron density profile. The robustness of the model method is indicated by the result that many different models of the transbilayer profile yield essentially the same phases, except for the weaker, purely ripple (0,k) peaks. Even with this residual ambiguity, the ripple profile is well determined, resulting in 19 angstroms for the ripple amplitude and 10 degrees and 26 degrees for the slopes of the major and the minor sides, respectively. Estimates for the bilayer head-head spacings show that the major side of the ripple is consistent with gel-like structure, and the minor side appears to be thinner with lower electron density. Images Fig. 1 Fig. 2 PMID:8692934

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

Han, S; Ji, Y; Kim, K

Purpose: A diagnostics Multileaf Collimator (MLC) was designed for diagnostic radiography dose reduction. Monte Carlo simulation was used to evaluate efficiency of shielding material for producing leaves of Multileaf collimator. Material & Methods: The general radiography unit (Rex-650R, Listem, Korea) was modeling with Monte Carlo simulation (MCNPX, LANL, USA) and we used SRS-78 program to calculate the energy spectrum of tube voltage (80, 100, 120 kVp). The shielding materials was SKD 11 alloy tool steel that is composed of 1.6% carbon(C), 0.4% silicon (Si), 0.6% manganese (Mn), 5% chromium (Cr), 1% molybdenum (Mo), and vanadium (V). The density of itmore » was 7.89 g/m3. We simulated leafs diagnostic MLC using SKD 11 with general radiography unit. We calculated efficiency of diagnostic MLC using tally6 card of MCNPX depending on energy. Results: The diagnostic MLC consisted of 25 individual metal shielding leaves on both sides, with dimensions of 10 × 0.5 × 0.5 cm3. The leaves of MLC were controlled by motors positioned on both sides of the MLC. According to energy (tube voltage), the shielding efficiency of MLC in Monte Carlo simulation was 99% (80 kVp), 96% (100 kVp) and 93% (120 kVp). Conclusion: We certified efficiency of diagnostic MLC fabricated from SKD11 alloy tool steel. Based on the results, the diagnostic MLC was designed. We will make the diagnostic MLC for dose reduction of diagnostic radiography.« less

N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study

NASA Astrophysics Data System (ADS)

Esrafili, Mehdi D.; Vessally, Esmail

2018-01-01

The possibility of using a single Ga or Ge atom embedded graphene as an efficient catalyst for the reduction of N2O molecule by CO is examined. We perform density functional theory calculations to calculate adsorption energies as well as analysis of the structural and electronic properties of different species involved in the N2O + CO reaction. The large activation energy for the diffusion of the single Ga or Ge atom on the C vacancy site of graphene shows the high stability of both Ga- and Ge-embedded graphene sheets in the N2O reduction. The activation energy needed for the decomposition of N2O is calculated to be 18.4 and 14.1 kcal/mol over Ga- and Ge-embedded graphene, respectively. The results indicate that the Ge-embedded graphene may serve as an effective catalyst for the N2O reduction. Moreover, the activation energy for the disproportionation of N2O molecules that generates N2 and O2 is relatively high; so, the generation of these side products may be hindered by decreasing the temperature.

Ultrathin, rollable, paper-based triboelectric nanogenerator for acoustic energy harvesting and self-powered sound recording.

PubMed

Fan, Xing; Chen, Jun; Yang, Jin; Bai, Peng; Li, Zhaoling; Wang, Zhong Lin

2015-04-28

A 125 μm thickness, rollable, paper-based triboelectric nanogenerator (TENG) has been developed for harvesting sound wave energy, which is capable of delivering a maximum power density of 121 mW/m(2) and 968 W/m(3) under a sound pressure of 117 dBSPL. The TENG is designed in the contact-separation mode using membranes that have rationally designed holes at one side. The TENG can be implemented onto a commercial cell phone for acoustic energy harvesting from human talking; the electricity generated can be used to charge a capacitor at a rate of 0.144 V/s. Additionally, owing to the superior advantages of a broad working bandwidth, thin structure, and flexibility, a self-powered microphone for sound recording with rolled structure is demonstrated for all-sound recording without an angular dependence. The concept and design presented in this work can be extensively applied to a variety of other circumstances for either energy-harvesting or sensing purposes, for example, wearable and flexible electronics, military surveillance, jet engine noise reduction, low-cost implantable human ear, and wireless technology applications.

Efficacy of low-level laser therapy in the management of pain, facial swelling, and postoperative trismus after a lower third molar extraction. A preliminary study.

PubMed

López-Ramírez, Marta; Vílchez-Pérez, Miguel Angel; Gargallo-Albiol, Jordi; Arnabat-Domínguez, Josep; Gay-Escoda, Cosme

2012-05-01

Pain, swelling, and trismus are the most common complications after surgical removal of impacted lower third molars. The aim of this study was to evaluate the analgesic and anti-inflammatory effects of a low-level laser therapy (Laser Smile™, Biolase®, San Clemente, USA) applied to the wound appeared after the surgical removal of impacted lower third molars. A prospective, randomized, and double-blind study was undertaken in 20 healthy patients with two symmetrically impacted lower third molars. The application of a low-level laser was made randomly on one of the two sides after surgery. The experimental side received 5 J/cm(2) of energy density, a wavelength of 810 nm, and an output power of 0.5 W. On the control side, a handpiece was applied intraorally, but the laser was not activated. Evaluations of postoperative pain, trismus, and swelling were made. The sample consisted of 11 women and nine men, and mean age was 23.35 years (18-37). The pain level in the first hours after surgery was lower in the experimental side than in the placebo side, although without statistically significant differences (p = 0.258). Swelling and trismus at the 2nd and 7th postoperative days were slightly higher in the control side, although not statistically significant differences were detected (p > 0.05). The application of a low-level laser with the parameters used in this study did not show beneficial affects in reducing pain, swelling, and trismus after removal of impacted lower third molars.

A survey of gas-side fouling in industrial heat-transfer equipment

NASA Astrophysics Data System (ADS)

Marner, W. J.; Suitor, J. W.

1983-11-01

Gas-side fouling and corrosion problems occur in all of the energy intensive industries including the chemical, petroleum, primary metals, pulp and paper, glass, cement, foodstuffs, and textile industries. Topics of major interest include: (1) heat exchanger design procedures for gas-side fouling service; (2) gas-side fouling factors which are presently available; (3) startup and shutdown procedures used to minimize the effects of gas-side fouling; (4) gas-side fouling prevention, mitigation, and accommodation techniques; (5) economic impact of gas-side fouling on capital costs, maintenance costs, loss of production, and energy losses; and (6) miscellaneous considerations related to gas-side fouling. The present state-of-the-art for industrial gas-side fouling is summarized by a list of recommendations for further work in this area.

A survey of gas-side fouling in industrial heat-transfer equipment

NASA Technical Reports Server (NTRS)

Marner, W. J.; Suitor, J. W.

1983-01-01

Gas-side fouling and corrosion problems occur in all of the energy intensive industries including the chemical, petroleum, primary metals, pulp and paper, glass, cement, foodstuffs, and textile industries. Topics of major interest include: (1) heat exchanger design procedures for gas-side fouling service; (2) gas-side fouling factors which are presently available; (3) startup and shutdown procedures used to minimize the effects of gas-side fouling; (4) gas-side fouling prevention, mitigation, and accommodation techniques; (5) economic impact of gas-side fouling on capital costs, maintenance costs, loss of production, and energy losses; and (6) miscellaneous considerations related to gas-side fouling. The present state-of-the-art for industrial gas-side fouling is summarized by a list of recommendations for further work in this area.

Coupled thermal, electrical, and fluid flow analyses of AMTEC multitube cell with adiabatic side wall

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

Schock, A.; Or, C.; Noravian, H.

1997-01-01

The paper describes a novel OSC-generated methodology for analyzing the performance of multitube AMTEC (Alkali Metal Thermal-to-Electrical Conversion) cells, which are under development by AMPS (Advanced Modular Power Systems, Inc.) for the Air Force Phillips Laboratory (AFPL) and NASA{close_quote}s Jet Propulsion Laboratory (JPL), for possible application to the Pluto Express and other space missions. The OSC study was supported by the Department of Energy (DOE), and was strongly encouraged by JPL, AFPL, and AMPS. It resulted in an iterative procedure for the coupled solution of the interdependent thermal, electrical, and fluid flow differential and integral equations governing the performance ofmore » AMTEC cells and generators. The paper clarifies the OSC procedure by presenting detailed results of its application to an illustrative example of a converter cell with an adiabatic side wall, including the non-linear axial variation of temperature, pressure, open-circuit voltage, interelectrode voltage, current density, axial current, sodium mass flow, and power density. The next paper in these proceedings describes parametric results obtained by applying the same procedure to variations of the baseline adiabatic converter design, culminating in an OSC-recommended revised cell design. A subsequent paper in these proceedings extends the procedure to analyze a variety of OSC-designed radioisotope-heated generators employing non-adiabatic multitube AMTEC cells. {copyright} {ital 1997 American Institute of Physics.}« less

Device for determining frost depth and density

NASA Technical Reports Server (NTRS)

Huneidi, F.

1983-01-01

A hand held device having a forward open window portion adapted to be pushed downwardly into the frost on a surface, and a rear container portion adapted to receive the frost removed from the window area are described. A graph on a side of the container enables an observer to determine the density of the frost from certain measurements noted. The depth of the frost is noted from calibrated lines on the sides of the open window portion.

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

Pure spin current injection in hydrogenated graphene structures

NASA Astrophysics Data System (ADS)

Zapata-Peña, Reinaldo; Mendoza, Bernardo S.; Shkrebtii, Anatoli I.

2017-11-01

We present a theoretical study of spin-velocity injection (SVI) of a pure spin current (PSC) induced by linearly polarized light that impinges normally on the surface of two 50% hydrogenated noncentrosymmetric two-dimensional (2D) graphene structures. The first structure, labeled Up and also known as graphone, is hydrogenated only on one side, and the second, labeled Alt, is 25% hydrogenated at both sides. The hydrogenation opens an energy gap on both structures. The PSC formalism has been developed in the length gauge perturbing Hamiltonian, and includes, through the single-particle density matrix, the excited coherent superposition of the spin-split conduction bands inherent to the noncentrosymmetric nature of the structures considered in this work. We analyze two possibilities: in the first, the spin is fixed along a chosen direction, and the resulting SVI is calculated; in the second, we choose the SVI direction along the surface plane, and calculate the resulting spin orientation. This is done by changing the energy ℏ ω and polarization angle α of the incoming light. The results are calculated within a full electronic band structure scheme using the density functional theory (DFT) in the local density approximation (LDA). The maxima of the spin velocities are reached when ℏ ω =0.084 eV and α =35∘ for the Up structure, and ℏ ω =0.720 eV and α =150∘ for the Alt geometry. We find a speed of 668 and 645 km/s for the Up and the Alt structures, respectively, when the spin points perpendicularly to the surface. Also, the response is maximized by fixing the spin-velocity direction along a high-symmetry axis, obtaining a speed of 688 km/s with the spin pointing at 13∘ from the surface normal, for the Up, and 906 km/s and the spin pointing at 60∘ from the surface normal, for the Alt system. These speed values are orders of magnitude larger than those of bulk semiconductors, such as CdSe and GaAs, thus making the hydrogenated graphene structures excellent candidates for spintronics applications.

Development of robust building energy demand-side control strategy under uncertainty

NASA Astrophysics Data System (ADS)

Kim, Sean Hay

The potential of carbon emission regulations applied to an individual building will encourage building owners to purchase utility-provided green power or to employ onsite renewable energy generation. As both cases are based on intermittent renewable energy sources, demand side control is a fundamental precondition for maximizing the effectiveness of using renewable energy sources. Such control leads to a reduction in peak demand and/or in energy demand variability, therefore, such reduction in the demand profile eventually enhances the efficiency of an erratic supply of renewable energy. The combined operation of active thermal energy storage and passive building thermal mass has shown substantial improvement in demand-side control performance when compared to current state-of-the-art demand-side control measures. Specifically, "model-based" optimal control for this operation has the potential to significantly increase performance and bring economic advantages. However, due to the uncertainty in certain operating conditions in the field its control effectiveness could be diminished and/or seriously damaged, which results in poor performance. This dissertation pursues improvements of current demand-side controls under uncertainty by proposing a robust supervisory demand-side control strategy that is designed to be immune from uncertainty and perform consistently under uncertain conditions. Uniqueness and superiority of the proposed robust demand-side controls are found as below: a. It is developed based on fundamental studies about uncertainty and a systematic approach to uncertainty analysis. b. It reduces variability of performance under varied conditions, and thus avoids the worst case scenario. c. It is reactive in cases of critical "discrepancies" observed caused by the unpredictable uncertainty that typically scenario uncertainty imposes, and thus it increases control efficiency. This is obtainable by means of i) multi-source composition of weather forecasts including both historical archive and online sources and ii) adaptive Multiple model-based controls (MMC) to mitigate detrimental impacts of varying scenario uncertainties. The proposed robust demand-side control strategy verifies its outstanding demand-side control performance in varied and non-indigenous conditions compared to the existing control strategies including deterministic optimal controls. This result reemphasizes importance of the demand-side control for a building in the global carbon economy. It also demonstrates a capability of risk management of the proposed robust demand-side controls in highly uncertain situations, which eventually attains the maximum benefit in both theoretical and practical perspectives.

78 FR 42389 - Energy Conservation Program: Energy Conservation Standards for Residential Clothes Dryers and...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-16

... conditioners without reverse cycle and with louvered sides as 24,999 British thermal units per hour (Btu/ h... and with louvered sides as 25,000 Btu/h, rather than 27,999 Btu/h and 28,000 Btu/h, respectively...: Stephen L. Witkowski, U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy...

One-dimensional particle-in-cell simulation on the influence of electron and ion temperature on the sheath expansion process in the post-arc stage of vacuum circuit breaker

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

Mo, Yongpeng; Shi, Zongqian; Jia, Shenli

2015-02-15

The inter-contact region of vacuum circuit breakers is filled with residual plasma at the moment when the current is zero after the burning of metal vapor arc. The residual plasma forms an ion sheath in front of the post-arc cathode. The sheath then expands towards the post-arc anode under the influence of a transient recovery voltage. In this study, a one-dimensional particle-in-cell model is developed to investigate the post-arc sheath expansion. The influence of ion and electron temperatures on the decrease in local plasma density at the post-arc cathode side and post-arc anode side is discussed. When the decay inmore » the local plasma density develops from the cathode and anode sides into the high-density region and merges, the overall plasma density in the inter-contact region begins to decrease. Meanwhile, the ion sheath begins to expand faster. Furthermore, the theory of ion rarefaction wave only explains quantitatively the decrease in the overall plasma density at relatively low ion temperatures. With the increase of ion temperature to certain extent, another possible reason for the decrease in the overall plasma density is proposed and results from the more active thermal diffusion of plasma.« less

Compatibility of lithium plasma-facing surfaces with high edge temperatures in the Lithium Tokamak Experiment (LTX)

NASA Astrophysics Data System (ADS)

Majeski, Dick

2016-10-01

High edge electron temperatures (200 eV or greater) have been measured at the wall-limited plasma boundary in the Lithium Tokamak eXperiment (LTX). High edge temperatures, with flat electron temperature profiles, are a long-predicted consequence of low recycling boundary conditions. The temperature profile in LTX, measured by Thomson scattering, varies by as little as 10% from the plasma axis to the boundary, determined by the lithium-coated high field-side wall. The hydrogen plasma density in the outer scrape-off layer is very low, 2-3 x 1017 m-3 , consistent with a low recycling metallic lithium boundary. The plasma surface interaction in LTX is characterized by a low flux of high energy protons to the lithium PFC, with an estimated Debye sheath potential approaching 1 kV. Plasma-material interactions in LTX are consequently in a novel regime, where the impacting proton energy exceeds the peak in the sputtering yield for the lithium wall. In this regime, further increases in the edge temperature will decrease, rather than increase, the sputtering yield. Despite the high edge temperature, the core impurity content is low. Zeff is 1.2 - 1.5, with a very modest contribution (<0.1) from lithium. So far experiments are transient. Gas puffing is used to increase the plasma density. After gas injection stops, the discharge density is allowed to drop, and the edge is pumped by the low recycling lithium wall. An upgrade to LTX which includes a 35A, 20 kV neutral beam injector to provide core fueling to maintain constant density, as well as auxiliary heating, is underway. Two beam systems have been loaned to LTX by Tri Alpha Energy. Additional results from LTX, as well as progress on the upgrade - LTX- β - will be discussed. Work supported by US DOE contracts DE-AC02-09CH11466 and DE-AC05-00OR22725.

Prediction-based manufacturing center self-adaptive demand side energy optimization in cyber physical systems

NASA Astrophysics Data System (ADS)

Sun, Xinyao; Wang, Xue; Wu, Jiangwei; Liu, Youda

2014-05-01

Cyber physical systems(CPS) recently emerge as a new technology which can provide promising approaches to demand side management(DSM), an important capability in industrial power systems. Meanwhile, the manufacturing center is a typical industrial power subsystem with dozens of high energy consumption devices which have complex physical dynamics. DSM, integrated with CPS, is an effective methodology for solving energy optimization problems in manufacturing center. This paper presents a prediction-based manufacturing center self-adaptive energy optimization method for demand side management in cyber physical systems. To gain prior knowledge of DSM operating results, a sparse Bayesian learning based componential forecasting method is introduced to predict 24-hour electric load levels for specific industrial areas in China. From this data, a pricing strategy is designed based on short-term load forecasting results. To minimize total energy costs while guaranteeing manufacturing center service quality, an adaptive demand side energy optimization algorithm is presented. The proposed scheme is tested in a machining center energy optimization experiment. An AMI sensing system is then used to measure the demand side energy consumption of the manufacturing center. Based on the data collected from the sensing system, the load prediction-based energy optimization scheme is implemented. By employing both the PSO and the CPSO method, the problem of DSM in the manufacturing center is solved. The results of the experiment show the self-adaptive CPSO energy optimization method enhances optimization by 5% compared with the traditional PSO optimization method.

Low-density lipoproteins modulate endothelial cells to secrete endothelin-1 in a polarized pattern: a study using a culture model system simulating arterial intima.

PubMed

Unoki, H; Fan, J; Watanabe, T

1999-01-01

We investigated the structural and functional properties of human umbilical vein endothelial cells (HUVECs) cultured on a two-chamber culture model system using an amnion membrane. Compared to HUVECs cultured on a plastic dish, HUVECs cultured on the model system exhibited several features similar to those of in vivo vessels, including formation of the intercellular junctional devices and expression of tight junction-associated protein ZO-1 and adherence junction-associated protein alpha-catenin. Furthermore, we found that HUVECs had a property of polar secretion of endothelin-1 (ET-1). About 90% of the total amount of synthesized ET-1 was found in the lower well, designated as the basal side. When HUVECs were incubated with either native low-density lipoproteins (nLDLs) or oxidized LDLs (oxLDLs) at a concentration of 100 microgram/ml, ET-1 secretion was significantly increased, dependent on the cell side (apical vs basal) on which the nLDLs or oxLDLs were loaded. When the LDLs were loaded on the apical side, the secretion of ET-1 from HUVECs on the apical side was increased by 48% (nLDL) and 61% (oxLDL), whereas it was accompanied by a concomitant decrease of ET-1 on the basal side (45% by nLDLs and 38% by oxLDLs). When loaded on the basal side, however, ET-1 was increased by 23% (nLDLs) and 53% (oxLDLs) on the basal side, with a 26% simultaneous decrease of ET-1 on the opposite side for both nLDLs and oxLDLs. On the contrary, high-density lipoproteins (HDLs) inhibited ET-1 secretion from HUVECs on the opposite side of the well on which HDLs were loaded; there was a 57% decrease on the basal side when HDLs were loaded on the apical side, and a 46% decrease on the apical side when loaded on the basal side. These results indicate that modulation of ET-1 secretion from ECs by lipoproteins is virtually dependent on the place (apical vs basal) where these proteins are present. The finding that nLDLs and oxLDLs enhance ET-1 secretion by ECs in a polarized pattern suggests that ET-1 may be involved in pathophysiological processes such as atherogenesis.

Effect of the resonant magnetic perturbation on the plasma parameters in COMPASS tokamak’s divertor region

NASA Astrophysics Data System (ADS)

Dimitrova, M.; Cahyna, P.; Peterka, M.; Hasan, E.; Popov, Tsv K.; Ivanova, P.; Vasileva, E.; Panek, R.; Cavalier, J.; Seidl, J.; Markovic, T.; Havlicek, J.; Dejarnac, R.; Weinzettl, V.; Hacek, P.; Tomes, M.; the COMPASS Team; the EUROfusion MST1 Team

2018-02-01

The resonant magnetic perturbation (RMP) has proven to be a useful way to suppress edge-localized modes that under certain conditions can damage the device by the large power fluxes carried from the bulk plasma to the wall. The effect of RMP on the L-mode plasma parameters in the divertor region of the COMPASS tokamak was studied using the array of 39 Langmuir probes embedded into the divertor target. The current-voltage (IV) probe characteristics were processed by the first-derivative probe technique to obtain the plasma potential and the electron energy distribution function (EEDF) which was approximated by a bi-Maxwellian EEDF with a low-energy (4-6 eV) fraction and a high-energy (11-35 eV) one, the both factions having similar electron density. Clear splitting was observed during the RMP pulse in the low-field-side scrape-off-layer profiles of the floating potential U fl and the ion saturation current density J sat; these two quantities were obtained both by direct continuous measurement and by evaluation of the IV characteristics of probes with swept bias. The negative peaks of U fl induced by RMP spatially overlaps with the local minima of J sat (and n e) rather than with its local maxima which is partly caused by the spatial variation of the plasma potential and partly by the changed shape of the EEDF. The effective temperature of the whole EEDF is not correlated with the negative peaks of U fl, and the profile of the parallel power flux density shows secondary maxima due to RMP which mimic those of J sat.

Energy density of bloaters in the upper Great Lakes

USGS Publications Warehouse

Pothoven, Steven A.; Bunnell, David B.; Madenjian, Charles P.; Gorman, Owen T.; Roseman, Edward F.

2012-01-01

We evaluated the energy density of bloaters Coregonus hoyi as a function of fish size across Lakes Michigan, Huron, and Superior in 2008–2009 and assessed how differences in energy density are related to factors such as biomass density of bloaters and availability of prey. Additional objectives were to compare energy density between sexes and to compare energy densities of bloaters in Lake Michigan between two time periods (1998–2001 and 2008–2009). For the cross-lake comparisons in 2008, energy density increased with fish total length (TL) only in Lake Michigan. Mean energy density adjusted for fish size was 8% higher in bloaters from Lake Superior than in bloaters from Lake Huron. Relative to fish in these two lakes, small (175 mm TL) bloaters had higher energy density. In 2009, energy density increased with bloater size, and mean energy density adjusted for fish size was about 9% higher in Lake Michigan than in Lake Huron (Lake Superior was not sampled during 2009). Energy density of bloaters in Lake Huron was generally the lowest among lakes, reflecting the relatively low densities of opossum shrimp Mysis diluviana and the relatively high biomass of bloaters reported for that lake. Other factors, such as energy content of prey, growing season, or ontogenetic differences in energy use strategies, may also influence cross-lake variation in energy density. Mean energy density adjusted for length was 7% higher for female bloaters than for male bloaters in Lakes Michigan and Huron. In Lake Superior, energy density did not differ between males and females. Finally, energy density of bloaters in Lake Michigan was similar between the periods 2008–2009 and 1998–2001, possibly due to a low population abundance of bloaters, which could offset food availability changes linked to the loss of prey such as the amphipods Diporeia spp.

Photovoltaic and thermophotovoltaic devices with quantum barriers

DOEpatents

Wernsman, Bernard R [Jefferson Hills, PA

2007-04-10

A photovoltaic or thermophotovoltaic device includes a diode formed by p-type material and n-type material joined at a p-n junction and including a depletion region adjacent to said p-n junction, and a quantum barrier disposed near or in the depletion region of the p-n junction so as to decrease device reverse saturation current density while maintaining device short circuit current density. In one embodiment, the quantum barrier is disposed on the n-type material side of the p-n junction and decreases the reverse saturation current density due to electrons while in another, the barrier is disposed on the p-type material side of the p-n junction and decreases the reverse saturation current density due to holes. In another embodiment, both types of quantum barriers are used.

Relationship between masticatory function and internal structure of the mandible based on computed tomography findings.

PubMed

Sato, Hidemasa; Kawamura, Akira; Yamaguchi, Masaru; Kasai, Kazutaka

2005-12-01

The purposes of this study were to investigate bone mineral density as a part of bone construction in human skulls and to examine the relationship between dentofacial morphology and masticatory function by using computed tomography (CT) findings. Changes in bone mineral density in the mandible because of loss of masticatory function were tested in rats by experimentally producing an environment that inhibited mastication by the molars. Data for the human study were obtained from 27 modern male Japanese skulls (mean age, 28 years) from the University of Tokyo. Cortical bone thickness (CBT) and CT value (CV) were measured by each CT scan of the first and molars. For the animal study, a metal cap was inserted between the maxillary and mandibular incisors to prevent the molars from biting in 6-week-old male Wistar rats. The rats were killed after 2, 4, or 6 weeks, and bone mineral density was measured in cancellous and cortical bone equivalent to the first molar region by using peripheral quantitative computed tomography. In the human skull study, significant negative correlations were observed between CV in the regions of the buccal side of the second molar and the angle between the Frankfort horizontal and mandibular planes. Significant negative correlations were also observed between the gonial angle and CV in the buccal and basal sides. In the animal study, cancellous bone mineral density began to decline 4 weeks after the start of the experiment in the masticatory hypofunction group compared with the control group. By week 6, cancellous bone density had declined by 11.6% on the buccal side, 16.7% on the lingual side, 12.3% at the bifurcation of the root, and 38.1% at the root apex. Cortical bone density declined by 8% to 12% on the lingual side. The results support our hypothesis that a functional adaptive response by the mandible to mechanical stress resulting from mastication occurs not only in the muscle insertion area, but also in mandibular alveolar bone in the molar region.

Dual-energy computed tomography for the detection of focal liver lesions.

PubMed

Lago, K N; Vallejos, J; Capuñay, C; Salas, E; Reynoso, E; Carpio, J B; Carrascosa, P M

To qualitatively and quantitatively explore the spectral study of focal liver lesions, comparing it with the usual polychromatic assessment with single-energy computed tomography. We prospectively studied 50 patients with at least one focal liver lesion who were referred for abdominal multidetector computed tomography with intravenous contrast material. The portal phase was acquired with dual energy sources. The density of the lesions and of the surrounding liver parenchyma was measured both in the baseline polychromatic acquisition and in the posterior monochromatic reconstructions at 40 keV, 70 keV, and 140 keV. Spectral curves were traced and the dual-energy indices and contrast-to-noise ratio were calculated. Lastly, the quality of the images and the detectability of the lesions were assessed qualitatively. Densitometric differences between the different types of lesions (avascular and vascularized) and the liver were greater at low energy levels (left side of the spectral curve) than in the polychromatic evaluation. In the subjective assessment, the 40keV energy level had the greatest lesion detectability. Monochromatic spectral study with dual-energy computed tomography provides better lesion detectability at 40keV compared to that provided by the ordinary polychromatic evaluation. Copyright © 2017 SERAM. Publicado por Elsevier España, S.L.U. All rights reserved.

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

Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.

Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M 2(dobdc) and M 3(btc) 2. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements.more » A periodic trend in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.« less

Buoyancy increase and drag-reduction through a simple superhydrophobic coating.

PubMed

Hwang, Gi Byoung; Patir, Adnan; Page, Kristopher; Lu, Yao; Allan, Elaine; Parkin, Ivan P

2017-06-08

A superhydrophobic paint was fabricated using 1H,1H,2H,2H-perfluorooctyltriethoxysilane (PFOTES), TiO 2 nanoparticles and ethanol. The paint has potential for aquatic application of a superhydrophobic coating as it induces increased buoyancy and drag reduction. Buoyance testing showed that the reduction of surface energy by superhydrophobic coating made it feasible that glass, a high density material, was supported by the surface tension of water. In a miniature boat sailing test, it was shown that the low energy surface treatment decreased the adhesion of water molecules to the surface of the boat resulting in a reduction of the drag force. Additionally, a robust superhydrophobic surface was fabricated through layer-by-layer coating using adhesive double side tape and the paint, and after a 100 cm abrasion test with sand paper, the surface still retained its water repellency, enhanced buoyancy and drag reduction.

Fabrication of Amorphous Indium Gallium Zinc Oxide Thin Film Transistor by using Focused Ion Beam

NASA Astrophysics Data System (ADS)

Zhu, Wencong

Compared with other transparent semiconductors, amorphous indium gallium zinc oxide (a-IGZO) has both good uniformity and high electron mobility, which make it as a good candidate for displays or large-scale transparent circuit. The goal of this research is to fabricate alpha-IGZO thin film transistor (TFT) with channel milled by focused ion beam (FIB). TFTs with different channel geometries can be achieved by applying different milling strategies, which facilitate modifying complex circuit. Technology Computer-Aided Design (TCAD) was also introduced to understand the effect of trapped charges on the device performance. The investigation of the trapped charge at IGZO/SiO2 interface was performed on the IGZO TFT on p-Silicon substrate with thermally grown SiO2 as dielectric. The subgap density-of-state model was used for the simulation, which includes conduction band-tail trap states and donor-like state in the subgap. The result shows that the de-trapping and donor-state ionization determine the interface trapped charge density at various gate biases. Simulation of IGZO TFT with FIB defined channel on the same substrate was also applied. The drain and source were connected intentionally during metal deposition and separated by FIB milling. Based on the simulation, the Ga ions in SiO2 introduced by the ion beam was drifted by gate bias and affects the saturation drain current. Both side channel and direct channel transparent IGZO TFTs were fabricated on the glass substrate with coated ITO. Higher ion energy (30 keV) was used to etch through the substrate between drain and source and form side channels at the corner of milled trench. Lower ion energy (16 keV) was applied to stop the milling inside IGZO thin film and direct channel between drain and source was created. Annealing after FIB milling removed the residual Ga ions and the devices show switch feature. Direct channel shows higher saturation drain current (~10-6 A) compared with side channel (~10-7 A) because of its shorter channel length and wider width, however, it also exhibit higher gate leakage current (>10-7 A) than side channel (<10-7 A) due to larger Ga ion implantation and diffusion region in SiO2 after annealing. Hysteresis window increase and positive VON shift were also observed due to the interface trap density increase and carrier density suppression both by Ga ions. Laser interference lithography was applied to define the IGZO active region, which gives more flexibility on TFT channel dimension and circuit modification. He-Cd laser with 325 nm wavelength was used to define 2D array of IGZO islands with period of 2.5 im. Logic gate array was designed and fabricated by combining this 2D array of IGZO islands and FIB direct channel milling. After annealing, device shows on-off feature, but high temperature (400 °C) release more free carrier and results in negative shift of VON. The row selection voltage was also introduced in the design of logic gate array to act as switch of input signals to each row separately. However, due to the long input signal sweeping time, the leakage current cannot be overlooked. The idea can be verified by AC or short pulse input signal.

The role of nuclear energy in mitigating greenhouse warming

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

Krakowski, R.A.

1997-12-31

A behavioral, top-down, forced-equilibrium market model of long-term ({approximately} 2,100) global energy-economics interactions has been modified with a bottom-up nuclear energy model and used to construct consistent scenarios describing future impacts of civil nuclear materials flows in an expanding, multi-regional (13) world economy. The relative measures and tradeoffs between economic (GNP, tax impacts, productivity, etc.), environmental (greenhouse gas accumulations, waste accumulation, proliferation risk), and energy (resources, energy mixes, supply-side versus demand-side attributes) interactions that emerge from these analyses are focused herein on advancing understanding of the role that nuclear energy (and other non-carbon energy sources) might play in mitigating greenhousemore » warming. Two ostensibly opposing scenario drivers are investigated: (a) demand-side improvements in (non-price-induced) autonomous energy efficiency improvements; and (b) supply-side carbon-tax inducements to shift energy mixes towards reduced- or non-carbon forms. In terms of stemming greenhouse warming for minimal cost of greenhouse-gas abatement, and with the limitations of the simplified taxing schedule used, a symbiotic combination of these two approaches may offer advantages not found if each is applied separately.« less

Wireless acoustic-electric feed-through for power and signal transmission

NASA Technical Reports Server (NTRS)

Doty, Benjamin (Inventor); Badescu, Mircea (Inventor); Sherrit, Stewart (Inventor); Bao, Xiaoqi (Inventor); Bar-Cohen, Yoseph (Inventor); Chang, Zensheu (Inventor)

2011-01-01

An embodiment provides electrical energy from a source on one side of a medium to a load on the other side of the medium, the embodiment including a first piezoelectric to generate acoustic energy in response to electrical energy from the source, and a second piezoelectric to convert the received acoustic energy to electrical energy used by the load. Other embodiments are described and claimed.

First-second shell interactions in metal binding sites in proteins: a PDB survey and DFT/CDM calculations.

PubMed

Dudev, Todor; Lin, Yen-lin; Dudev, Minko; Lim, Carmay

2003-03-12

The role of the second shell in the process of metal binding and selectivity in metalloproteins has been elucidated by combining Protein Data Bank (PDB) surveys of Mg, Mn, Ca, and Zn binding sites with density functional theory/continuum dielectric methods (DFT/CDM). Peptide backbone groups were found to be the most common second-shell ligand in Mg, Mn, Ca, and Zn binding sites, followed (in decreasing order) by Asp/Glu, Lys/Arg, Asn/Gln, and Ser/Thr side chains. Aromatic oxygen- or nitrogen-containing side chains (Tyr, His, and Trp) and sulfur-containing side chains (Cys and Met) are seldom found in the second coordination layer. The backbone and Asn/Gln side chain are ubiquitous in the metal second coordination layer as their carbonyl oxygen and amide hydrogen can act as a hydrogen-bond acceptor and donor, respectively, and can therefore partner practically every first-shell ligand. The second most common outer-shell ligand, Asp/Glu, predominantly hydrogen bonds to a metal-bound water or Zn-bound histidine and polarizes the H-O or H-N bond. In certain cases, a second-shell Asp/Glu could affect the protonation state of the metal ligand. It could also energetically stabilize a positively charged metal complex more than a neutral ligand such as the backbone and Asn/Gln side chain. As for the first shell, the second shell is predicted to contribute to the metal selectivity of the binding site by discriminating between metal cations of different ionic radii and coordination geometries. The first-shell-second-shell interaction energies decay rapidly with increasing solvent exposure of the metal binding site. They are less favorable but are of the same order of magnitude as compared to the respective metal-first-shell interaction energies. Altogether, the results indicate that the structure and properties of the second shell are dictated by those of the first layer. The outer shell is apparently designed to stabilize/protect the inner-shell and complement/enhance its properties.

On the tungsten single crystal coatings achieved by chemical vapor transportation deposition

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

Shi, J.Q.; Shen, Y.B.; Yao, S.Y.

2016-12-15

The tungsten single crystal has many excellent properties, namely a high melting point, high anti-creeping strength. Chemical vapor transportation deposition (CVTD) is a possible approach to achieve large-sized W single crystals for high-temperature application such as the cathode of a thermionic energy converter. In this work, CVTD W coatings were deposited on the monocrystalline molybdenum substrate (a tube with < 111 > axial crystalline orientation) using WCl{sub 6} as a transport medium. The microstructures of the coatings were investigated by a scanning electron microscope (SEM) and electron backscatter diffraction (EBSD). The as-deposited coatings are hexagonal prisms—rough surfaces perpendicular to with alternating hill-like bulges and pits at the side edges of the prisms, and flat surfaces perpendicular to < 112 > with arc-shaped terraces at the side faces. This can be explained by two-dimensional nucleation -mediated lateral growth model. Some parts of the coatings contain hillocks of an exotic morphology (noted as “abnormal growth”). The authors hypothesize that the abnormal growth is likely caused by the defects of the Mo substrate, which facilitate W nucleation sites, cause orientation difference, and may even form boundaries in the coatings. A dislocation density of 10{sup 6} to 10{sup 7} (counts/cm{sup 2}) was revealed by an etch-pit method and synchrotron X-ray diffraction. As the depositing temperature rises, the dislocation density decreases, and no sub-boundaries are found on samples deposited over 1300 °C, as a result of atom diffusion and dislocation climbing. - Highlights: •The varied growth rate causes the different morphologies of different planes. •The W coating is a single crystal when only single hillocks appear. •The (110) plane tends to have the lowest dislocation density. •The dislocation density tends to decrease as the temperature increases.« less

Universe without dark energy: Cosmic acceleration from dark matter-baryon interactions

NASA Astrophysics Data System (ADS)

Berezhiani, Lasha; Khoury, Justin; Wang, Junpu

2017-06-01

Cosmic acceleration is widely believed to require either a source of negative pressure (i.e., dark energy), or a modification of gravity, which necessarily implies new degrees of freedom beyond those of Einstein gravity. In this paper we present a third possibility, using only dark matter (DM) and ordinary matter. The mechanism relies on the coupling between dark matter and ordinary matter through an effective metric. Dark matter couples to an Einstein-frame metric, and experiences a matter-dominated, decelerating cosmology up to the present time. Ordinary matter couples to an effective metric that depends also on the DM density, in such a way that it experiences late-time acceleration. Linear density perturbations are stable and propagate with arbitrarily small sound speed, at least in the case of "pressure" coupling. Assuming a simple parametrization of the effective metric, we show that our model can successfully match a set of basic cosmological observables, including luminosity distance, baryon acoustic oscillation measurements, angular-diameter distance to last scattering, etc. For the growth history of density perturbations, we find an intriguing connection between the growth factor and the Hubble constant. To get a growth history similar to the Λ CDM prediction, our model predicts a higher H0, closer to the value preferred by direct estimates. On the flip side, we tend to overpredict the growth of structures whenever H0 is comparable to the Planck preferred value. The model also tends to predict larger redshift-space distortions at low redshift than Λ CDM .

A hospital based study of biochemical markers of bone turnovers & bone mineral density in north Indian women

PubMed Central

Kumar, Ashok; Devi, Salam Gyaneshwori; Mittal, Soniya; Shukla, Deepak Kumar; Sharma, Shashi

2013-01-01

Background & objectives: The osteoporotic risk for women increases soon after menopause. Bone turnover markers are known to be associated with bone loss and fracture risk. This study was aimed to assess bone turnover using bone markers and their correlation with bone mineral density (BMD) in pre- and post-menopausal women. Methods: A total of 255 healthy women (160 pre- and 95 post-menopausal) were enrolled. Serum bone alkaline phosphatase (sBAP) and serum N-terminal telopeptide of type I collagen (NTX) were measured to evaluate the bone formation and resorption, respectively. Bone mineral density was determined at lumbar spine (L2-L4) anteroposteriorly, femoral neck and Ward's triangle using Prodigy dual-energy X-ray absorptiometry (DXA) system. The comparison of years since menopause with respect to BMD and bone markers was also evaluated. Results: NTX and sBAP showed significant negative correlation with BMD of femur neck and Ward's triangle in postmenopausal women. BMD of all three sides were significant variables for NTX and BMD of femur neck and Ward's triangle for sBAP in postmenopausal women. BMD lumbar spine was a significant variable for sBAP in premenopausal women. The mean values of NTX increased significantly with increase in the duration of years since menopause. The BMD of all three sides decreased significantly with increase in the duration of years since menopause. Interpretation & conclusions: Serum NTX and sBAP were inversely correlated to BMD of femur neck and Ward's triangle in post-menopausal women. Simultaneous measurements of NTX and BMD in the north Indian women, suggest that bone resorption in women with low BMD remains high after menopause. PMID:23481051

How to introduce demand side resources in the design of low-carbon power systems in China

NASA Astrophysics Data System (ADS)

Zhou, Pengcheng; Liu, Yiqun; Zeng, Ming; Sun, Chenjun

2018-04-01

Nowadays, China's energy demand sustained rapid growth, and the coal-based energy structure has adverse effects on the environment. The flexibility of demand side resource (DSR) will be greatly improved, and DSR can reduce electricity consumption actively and temporarily, and realize energy saving and emission reduction. But there are still some problems to introduce DSR in China. This paper proposes three practices for introducing demand side resources to improve the flexibility of power systems through demand resources.

Generation mechanism of L-value dependence of oxygen flux enhancements during substorms

NASA Astrophysics Data System (ADS)

Nakayama, Y.; Ebihara, Y.; Tanaka, T.; Ohtani, S.; Gkioulidou, M.; Takahashi, K.; Kistler, L. M.; Kletzing, C.

2015-12-01

The Van Allen Probes Helium Oxygen Proton Electron (HOPE) instrument measures charged particles with an energy range from ~eV to ~ tens of keV. The observation shows that the energy flux of the particles increases inside the geosynchronous orbit during substorms. For some night-side events around the apogee, the energy flux of O+ ion enhances below ~10 keV at lower L shell, whereas the flux below ~8 keV sharply decreases at higher L shells. This structure of L-energy spectrogram of flux is observed only for the O+ ions. The purpose of this study is to investigate the generation mechanism of the structure by using numerical simulations. We utilized the global MHD simulation developed by Tanaka et al (2010, JGR) to simulate the electric and magnetic fields during substorms. We performed test particle simulation under the electric and magnetic fields by applying the same model introduced by Nakayama et al. (2015, JGR). In the test particle simulation each test particle carries the real number of particles in accordance with the Liouville theorem. Using the real number of particles, we reconstructed 6-dimensional phase space density and differential flux of O+ ions in the inner magnetosphere. We obtained the following results. (1) Just after the substorm onset, the dawn-to-dusk electric field is enhanced to ~ 20 mV/m in the night side tail region at L > 7. (2) The O+ ions are accelerated and transported to the inner region (L > ~5.5) by the large-amplitude electric field. (3) The reconstructed L-energy spectrogram shows a similar structure to the Van Allen Probes observation. (4) The difference in the flux enhancement between at lower L shell and higher L shells is due to two distinct acceleration processes: adiabatic and non-adiabatic. We will discuss the relationship between the particle acceleration and the structure of L-energy spectrogram of flux enhancement in detail.

Numerical simulation of current-free double layers created in a helicon plasma device

NASA Astrophysics Data System (ADS)

Rao, Sathyanarayan; Singh, Nagendra

2012-09-01

Two-dimensional simulations reveal that when radially confined source plasma with magnetized electrons and unmagnetized ions expands into diverging magnetic field B, a current-free double layer (CFDL) embedded in a conical density structure forms, as experimentally measured in the Australian helicon plasma device (HPD). The magnetized electrons follow the diverging B while the unmagnetized ions tend to flow directly downstream of the source, resulting in a radial electric field (E⊥) structure, which couples the ion and electron flows. Ions are transversely (radially) accelerated by E⊥ on the high potential side of the double layer in the CFDL. The accelerated ions are trapped near the conical surface, where E⊥ reverses direction. The potential structure of the CFDL is U-shaped and the plasma density is enhanced on the conical surface. The plasma density is severely depleted downstream of the parallel potential drop (φ||o) in the CFDL; the density depletion and the potential drop are related by quasi-neutrality condition, including the divergence in the magnetic field and in the plasma flow in the conical structure. The potential and density structures, the CFDL spatial size, its electric field strengths and the electron and ion velocities and energy distributions in the CFDL are found to be in good agreements with those measured in the Australian experiment. The applicability of our results to measured axial potential profiles in magnetic nozzle experiments in HPDs is discussed.

Wind-tunnel experiments of scalar transport in aligned and staggered wind farms

NASA Astrophysics Data System (ADS)

Zhang, W.; Markfort, C. D.; Porté-Agel, F.

2012-04-01

Wind energy is the fastest growing renewable energy worldwide, and it is expected that many more large-scale wind farms will be built and will cover a significant portion of land and ocean surfaces. By extracting kinetic energy from the atmospheric boundary layer, wind farms may affect the exchange/transport of momentum, heat and moisture between the atmosphere and land surface. To ensure the long-term sustainability of wind energy, it is important to understand the influence of large-scale wind farms on land-atmosphere interaction. Knowledge of this impact will also be useful to improve parameterizations of wind farms in numerical prediction tools, such as large-scale weather models and large-eddy simulation. Here, we present wind-tunnel measurements of the surface scalar (heat) flux from model wind farms, consisting of more than 10 rows of wind turbines, in a turbulent boundary layer with a surface heat source. Spatially distributed surface heat flux was obtained in idealized aligned and staggered wind farm layouts, having the same turbine distribution density. Measurements, using surface-mounted heat flux sensors, were taken at the 11th out of 12 rows of wind turbines, where the mean flow achieves a quasi-equilibrium state. In the aligned farm, there exist two distinct regions of increased and decreased surface heat flux on either side of turbine columns. The regions are correlated with coherent wake rotation in the turbine-array. On the upwelling side there is decreased flux, while on the downwelling side cool air moves towards the surface causing increased flux. For the staggered farm, the surface heat flux exhibits a relatively uniform distribution and an overall reduction with respect to the boundary layer flow, except in the vicinity of the turbine tower. This observation is also supported by near-surface temperature and turbulent heat flux measured using a customized x-wire/cold-wire. The overall surface heat flux, relative to that of the boundary layer flow without wind turbines, is reduced by approximately 4% in the staggered wind farm and remains nearly the same in the aligned wind farm.

Chemoelectrical energy conversion of adenosine triphosphate

NASA Astrophysics Data System (ADS)

Sundaresan, Vishnu Baba; Sarles, Stephen Andrew; Leo, Donald J.

2007-04-01

Plant and animal cell membranes transport charged species, neutral molecules and water through ion pumps and channels. The energy required for moving species against established concentration and charge gradients is provided by the biological fuel - adenosine triphosphate (ATP) -synthesized within the cell. The adenosine triphosphatase (ATPases) in a plant cell membrane hydrolyze ATP in the cell cytoplasm to pump protons across the cell membrane. This establishes a proton gradient across the membrane from the cell exterior into the cell cytoplasm. This proton motive force stimulates ion channels that transport nutrients and other species into the cell. This article discusses a device that converts the chemical energy stored in adenosine triphosphate into electrical power using a transporter protein, ATPase. The V-type ATPase proteins used in our prototype are extracted from red beet(Beta vulgaris) tonoplast membranes and reconstituted in a bilayer lipid membrane or BLM formed from POPC and POPS lipids. A pH7 medium that can support ATP hydrolysis is provided on both sides of the membrane and ATP is dissolved in the pH7 buffer on one side of the membrane. Hydrolysis of ATP results in the formation of a phosphate ion and adenosine diphosphate. The energy from the reaction activates ATPase in the BLM and moves a proton across the membrane. The charge gradient established across the BLM due to the reaction and ion transport is converted into electrical current by half-cell reference electrodes. The prototype ATPase cell with an effective BLM area of 4.15 mm2 carrying 15 μl of ATPase proteins was observed to develop a steady state peak power output of 70 nW, which corresponds to a specific power of 1.69 μW/cm2 and a current density of 43.4 μA/cm2 of membrane area.

Al2O3/SiON stack layers for effective surface passivation and anti-reflection of high efficiency n-type c-Si solar cells

NASA Astrophysics Data System (ADS)

Thi Thanh Nguyen, Huong; Balaji, Nagarajan; Park, Cheolmin; Triet, Nguyen Minh; Le, Anh Huy Tuan; Lee, Seunghwan; Jeon, Minhan; Oh, Donhyun; Dao, Vinh Ai; Yi, Junsin

2017-02-01

Excellent surface passivation and anti-reflection properties of double-stack layers is a prerequisite for high efficiency of n-type c-Si solar cells. The high positive fixed charge (Q f) density of N-rich hydrogenated amorphous silicon nitride (a-SiNx:H) films plays a poor role in boron emitter passivation. The more the refractive index ( n ) of a-SiNx:H is decreased, the more the positive Q f of a-SiNx:H is increased. Hydrogenated amorphous silicon oxynitride (SiON) films possess the properties of amorphous silicon oxide (a-SiOx) and a-SiNx:H with variable n and less positive Q f compared with a-SiNx:H. In this study, we investigated the passivation and anti-reflection properties of Al2O3/SiON stacks. Initially, a SiON layer was deposited by plasma enhanced chemical vapor deposition with variable n and its chemical composition was analyzed by Fourier transform infrared spectroscopy. Then, the SiON layer was deposited as a capping layer on a 10 nm thick Al2O3 layer, and the electrical and optical properties were analyzed. The SiON capping layer with n = 1.47 and a thickness of 70 nm resulted in an interface trap density of 4.74 = 1010 cm-2 eV-1 and Q f of -2.59 = 1012 cm-2 with a substantial improvement in lifetime of 1.52 ms after industrial firing. The incorporation of an Al2O3/SiON stack on the front side of the n-type solar cells results in an energy conversion efficiency of 18.34% compared to the one with Al2O3/a-SiNx:H showing 17.55% efficiency. The short circuit current density and open circuit voltage increase by up to 0.83 mA cm-2 and 12 mV, respectively, compared to the Al2O3/a-SiNx:H stack on the front side of the n-type solar cells due to the good anti-reflection and front side surface passivation.

Feeding ecology and energetic relationships with habitat of blue catfish, Ictalurus furcatus, and flathead catfish, Pylodictis olivaris, in the lower Mississippi River, U.S.A.

USGS Publications Warehouse

Eggleton, M.A.; Schramm, H.L.

2004-01-01

We examined feeding of blue catfish, Ictalurus furcatus, and flathead catfish, Pylodictis olivaris, collected from floodplain lake, secondary (side) river channel, and main river channel habitats in the lower Mississippi River (LMR), U.S.A. We described the feeding ecology of two large river catfish species within the context of whether off-channel habitats in the LMR (i.e., floodplain lakes and secondary channels) potentially provided energetic benefits to these fishes as purported in contemporary theory on the ecology of large rivers. We used diet composition and associated caloric densities of prey consumed as indicators of energetic benefit to catfishes. Differences in diet among habitats were strong for blue catfish, but weak for flathead catfish; consumed foods generally differed among habitats in caloric (energy) content. Caloric densities of consumed foods were generally greatest in floodplain lakes, least in the main river channel, and intermediate in secondary river channels. Strong between-year variation in diet was observed, but only for blue catfish. Blue catfish fed disproportionately on lower-energy zebra mussels in the main river channel during 1997, and higher-energy chironomids and oligochaetes in floodplain lakes during 1998. Results suggested that although off-channel habitats potentially provided greater energetic return to catfishes in terms of foods consumed, patterns of feeding and subsequent energy intake may vary annually. Energetic benefits associated with off-channel habitats as purported under contemporary theory (e.g., the 'flood-pulse concept') may not be accrued by catfishes every year in the LMR.

System for harvesting water wave energy

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

Wang, Zhong Lin; Su, Yanjie; Zhu, Guang

A generator for harvesting energy from water in motion includes a sheet of a hydrophobic material, having a first side and an opposite second side, that is triboelectrically more negative than water. A first electrode sheet is disposed on the second side of the sheet of a hydrophobic material. A second electrode sheet is disposed on the second side of the sheet of a hydrophobic material and is spaced apart from the first electrode sheet. Movement of the water across the first side induces an electrical potential imbalance between the first electrode sheet and the second electrode sheet.

Imaging across the interface of small-scale breaking waves

NASA Astrophysics Data System (ADS)

Techet, Alexandra H.; Belden, Jesse L.

2007-11-01

Flow characteristics on both the air and water side of small scale spilling and plunging waves are investigated using fully time-resolved particle image velocimetry (PIV). PIV at 1000 frames per second (fps) is used to capture the flow field in both the air and water for waves generated by shoaling. Reynolds number of the waves is on the order of Re = 9x10^4 to 2x10^6, where Re = ρ√g 3̂μ, ρ is fluid density, μ is fluid dynamic viscosity, g is gravity, and λ is the characteristic wavelength of the breaking wave before breaking. Isopropyl alcohol is mixed with the distilled water in the tank to reduce surface tension and thus achieve plunging breakers on this scale. Flow in the water is seeded using conventional silver-coated hollow glass spheres, whereas the quiescent air side (i.e. no wind) is seeded using micro-air balloons with high stokes drag and thus long settling times. Imaging of both the air and water are performed simultaneously and advanced image processing is performed to determine the water surface location and to avoid surface tracking during PIV processing. Repeatable, coherent vortical structures are revealed on the air-side of the waves and are considered mechanisms for energy transfer across the interface.

Laboratory and clinical experience with neodymium:YAG laser prostatectomy

NASA Astrophysics Data System (ADS)

Kabalin, John N.

1996-05-01

Since 1991, we have undertaken extensive laboratory and clinical studies of the Neodymium:YAG (Nd:YAG) laser for surgical treatment of bladder outlet obstruction due to prostatic enlargement or benign prostatic hyperplasia (BPH). Side-firing optical fibers which emit a divergent, relatively low energy density Nd:YAG laser beam produce coagulation necrosis of obstructing periurethral prostate tissue, followed by gradual dissolution and slough in the urinary stream. Laser-tissue interactions and Nd:YAG laser dosimetry for prostatectomy have been studied in canine and human prostate model systems, enhancing clinical application. Ongoing studies examine comparative Nd:YAG laser dosimetry for various beam configurations produced by available side-firing optical fibers and continue to refine operative technique. We have documented clinical outcomes of Nd:YAG laser prostatectomy in 230 consecutive patients treated with the UrolaseTM side-firing optical fiber. Nd:YAG laser coagulation the prostate produces a remarkably low acute morbidity profile, with no significant bleeding or fluid absorption. No postoperative incontinence has been produced. Serial assessments of voiding outcomes over more than 3 years of followup show objective and symptomatic improvement following Nd:YAG laser prostatectomy which is comparable to older but more morbid electrosurgical approaches. Nd:YAG laser prostatectomy is a safe, efficacious, durable and cost-effective treatment for BPH.

Helical patterns of magnetization and magnetic charge density in iron whiskers

NASA Astrophysics Data System (ADS)

Templeton, Terry L.; Hanham, Scott D.; Arrott, Anthony S.

2018-05-01

Studies with the (1 1 1) axis along the long axis of an iron whisker, 40 years ago, showed two phenomena that have remained unexplained: 1) In low fields, there are six peaks in the ac susceptibility, separated by 0.2 mT; 2) Bitter patterns showed striped domain patterns. Multipole columns of magnetic charge density distort to form helical patterns of the magnetization, accounting for the peaks in the susceptibility from the propagation of edge solitons along the intersections of the six sides of a (1 1 1) whisker. The stripes follow the helices. We report micromagnetic simulations in cylinders with various geometries for the cross-sections from rectangular, to hexagonal, to circular, with wide ranges of sizes and lengths, and different anisotropies, including (0 0 1) whiskers and the hypothetical case of no anisotropy. The helical patterns have been there in previous studies, but overlooked. The surface swirls and body helices are connected, but have their own individual behaviors. The magnetization patterns are more easily understood when viewed observing the scalar divergences of the magnetization as isosurfaces of magnetic charge density. The plus and minus charge densities form columns that interact with unlike charges attracting, but not annihilating as they are paid for by a decrease in exchange energy. Just as they start to form the helix, the columns are multipoles. If one could stretch the columns, the self-energy of the charges in a column would be diminished while making the attractive interactions of the unlike charges larger. The columns elongate by becoming helical. The visualization of 3-D magnetic charge distributions aids in the understanding of magnetization in soft magnetic materials.

Effects of Acids, Bases, and Heteroatoms on Proximal Radial Distribution Functions for Proteins

PubMed Central

Nguyen, Bao Linh; Pettitt, B. Montgomery

2015-01-01

The proximal distribution of water around proteins is a convenient method of quantifying solvation. We consider the effect of charged and sulfur-containing amino acid side-chain atoms on the proximal radial distribution function (pRDF) of water molecules around proteins using side-chain analogs. The pRDF represents the relative probability of finding any solvent molecule at a distance from the closest or surface perpendicular protein atom. We consider the near-neighbor distribution. Previously, pRDFs were shown to be universal descriptors of the water molecules around C, N, and O atom types across hundreds of globular proteins. Using averaged pRDFs, a solvent density around any globular protein can be reconstructed with controllable relative error. Solvent reconstruction using the additional information from charged amino acid side-chain atom types from both small models and protein averages reveals the effects of surface charge distribution on solvent density and improves the reconstruction errors relative to simulation. Solvent density reconstructions from the small-molecule models are as effective and less computationally demanding than reconstructions from full macromolecular models in reproducing preferred hydration sites and solvent density fluctuations. PMID:26388706

Synthesis and characterization of ionomers as polymer electrolytes for energy conversion devices

NASA Astrophysics Data System (ADS)

Oh, Hyukkeun

Single-ion conducting electrolytes present a unique alternative to traditional binary salt conductors used in lithium-ion batteries. Secondary lithium batteries are considered as one of the leading candidates to replace the combustible engines in automotive technology, however several roadblocks are present which prevent their widespread commercialization. Power density, energy density and safety properties must be improved in order to enable the current secondary lithium battery technology to compete with existing energy technologies. It has been shown theoretically that single-ion electrolytes can eliminate the salt concentration gradient and polarization loss in the cell that develops in a binary salt system, resulting in substantial improvements in materials utilization for high power and energy densities. While attempts to utilize single-ion conducting electrolytes in lithium-ion battery systems have been made, the low ionic conductivities prevented the successful operation of the battery cells in ambient conditions. This work focuses on designing single-ion conducting electrolytes with high ionic conductivities and electrochemical and mechanical stability which enables the stable charge-discharge performance of battery cells. Perfluorosulfonate ionomers are known to possess exceptionally high ionic conductivities due to the electron-withdrawing effect caused by the C-F bonds which stabilizes the negative charge of the anion, leading to a large number of free mobile cations. The effect of perfluorinated sulfonic acid side chains on transport properties of proton exchange membrane polymers was examinated via a comparison of three ionomers, having different side chain structures and a similar polymer backbone. The three different side chain structures were aryl-, pefluoro alkyl-, and alkyl-sulfonic acid groups, respectively. All ionomers were synthesized and characterized by 1H and 19F NMR. A novel ionomer synthesized with a pendant perfluorinated sulfonic acid group and a poly(ether ether ketone) backbone showed the highest proton conductivity and proton diffusion coefficient among the three ionomers, demonstrating the effect of the perfluorinated side chains. The proton conductivity of the novel ionomer was comparable to that of Nafion over a wide humidity range and temperature. A lithium perfluorosulfonate ionomer based on aromatic poly(arylene ether)s with pendant lithium perfluoroethyl sulfonates was prepared by ion exchange of the perlfuorosulfonic acid ionomer, and subsequently incoroporated into a lithium-ion battery cell as a single-ion conducting electrolyte. The microporous polymer film saturated with organic carbonates exhibited a nearly unity Li + transfer number, high ionic conductivity (e.g. > 10-3 S m-1 at room temperature) over a wide range of temperatures, high electrochemical stability, and excellent mechanical properties. Excellent cyclability with almost identical charge and discharge capacities have been demonstrated at ambient temperature in the batteries assembled from the prepared single-ion conductors. The mechanical stability of the polymer film was attributed to the rigid polymer backbone which was largely unaffected by the presence of plasticizing organic solvents, while the porous channels with high concentration of the perfluorinated side chains resulted in high ionic conductivity. The expected high charge-rate performance was not achieved, however, due to the high interfacial impedance present between the polymer electrolyte and the electrodes. Several procedural modifications were employed in order to decrease the interfacial impedance of the battery cell. The poly(arylene ether) based ionomer was saturated with an ionic liquid mixture, in order to explore the possibility of its application as a safe, inflammable electrolyte. A low-viscosity ionic liquid with high ionic conductivity, 1-butyl-3-methylimidazolium thiocyanate which has never been successfully utilized as an electrolyte for lithium-ion batteries was incorporated into a battery cell as a solvent mixture with propylene carbonate and lithium bis(trifluoromethane)sulfonimide impregnated in a free-standing hybrid electrolyte film. Outstanding ionic conductivity was achieved and the lithium half cell comprising a LTO cathode and a lithium metal anode separated by the solid polymer electrolyte showed good cyclability at room temperature and even at 0°C. The presence of a sufficient amount of propylene carbonate, which resulted in flammability of the polymer electrolyte, was discovered to be critical in the electrochemical stability of the polymer electrolyte.

Prediction of the interaction site on the surface of an isolated protein structure by analysis of side chain energy scores.

PubMed

Liang, Shide; Zhang, Jian; Zhang, Shicui; Guo, Huarong

2004-11-15

We show that residues at the interfaces of protein-protein complexes have higher side-chain energy than other surface residues. Eight different sets of protein complexes were analyzed. For each protein pair, the complex structure was used to identify the interface residues in the unbound monomer structures. Side-chain energy was calculated for each surface residue in the unbound monomer using our previously developed scoring function.1 The mean energy was calculated for the interface residues and the other surface residues. In 15 of the 16 monomers, the mean energy of the interface residues was higher than that of other surface residues. By decomposing the scoring function, we found that the energy term of the buried surface area of non-hydrogen-bonded hydrophilic atoms is the most important factor contributing to the high energy of the interface regions. In spite of lacking hydrophilic residues, the interface regions were found to be rich in buried non-hydrogen-bonded hydrophilic atoms. Although the calculation results could be affected by the inaccuracy of the scoring function, patch analysis of side-chain energy on the surface of an isolated protein may be helpful in identifying the possible protein-protein interface. A patch was defined as 20 residues surrounding the central residue on the protein surface, and patch energy was calculated as the mean value of the side-chain energy of all residues in the patch. In 12 of the studied monomers, the patch with the highest energy overlaps with the observed interface. The results are more remarkable when only three residues with the highest energy in a patch are averaged to derive the patch energy. All three highest-energy residues of the top energy patch belong to interfacial residues in four of the eight small protomers. We also found that the residue with the highest energy score on the surface of a small protomer is very possibly the key interaction residue. (c) 2004 Wiley-Liss, Inc.

An Air Breathing Lithium-Oxygen Battery

NASA Astrophysics Data System (ADS)

Sayahpour, Baharak Sayah

Given that the current Li-ion battery technology is approaching theoretical specific capacity and specific energy values that are still not enough for powering satisfactorily electric vehicles or providing enough grid level storage capacities, interest in other electrochemical energy conversion and storage devices have emerged. Although systems based on multi-valent cations (Mg 2+, Zn2+, etc.) are also been studied, metal air batteries have shown the highest theoretical capacity and energy densities of any other battery chemistries. However, some fundamental challenges have hampered the applications of this class of batteries as the alternative for metal-ion batteries. In brief, the major challenges holding the metal air system from large scale applications are: (i) absence of an effective air electrode which easily transfer oxygen to the heterogenous reaction interphase for oxygen reduction and evolution reactions. (ii) electrolyte instability in large voltage windows which usually occurs because of high charge overpotentials. (iii) anode poisoning and corrosion due to oxidation or reaction with air species such as CO 2 and moisture. Given such obstacles, development of novel materials is needed to overcome these challenges in metal air batteries. In this thesis, a system comprised of a protected anode based on lithium carbonate, molybdenum disulfide cathode, and ionic liquid/dimethyl sulfoxide electrolyte is studied that work together, in presence of air components, such as Nitrogen, Carbon dioxide, and humidity, as a real Li-air battery with high cyclability performance up to 700 cycles. The combination of experimental and computational studies are used to provide insight into how this system operates in air and revealed that the long-life performance of this system is due to (i) a suppression of side reactions on the cathode side, which prevent the formation of by-products such as Li2CO 3 and LiOH, and (ii) an effective protected anode covered with a Li 2CO3 coating that effectively blocks the diffusion of the actual air components e.g., N2, CO2, and H2O and allowing only for Li ion transport. The Li-air battery developed in this work, which for the first time successfully operates in a realistic atmosphere with high cycle-life, is a promising step toward engineering the next generation of Li batteries with much higher specific energy density than Li-ion batteries.

High elastic modulus polymer electrolytes

DOEpatents

Balsara, Nitash Pervez; Singh, Mohit; Eitouni, Hany Basam; Gomez, Enrique Daniel

2013-10-22

A polymer that combines high ionic conductivity with the structural properties required for Li electrode stability is useful as a solid phase electrolyte for high energy density, high cycle life batteries that do not suffer from failures due to side reactions and dendrite growth on the Li electrodes, and other potential applications. The polymer electrolyte includes a linear block copolymer having a conductive linear polymer block with a molecular weight of at least 5000 Daltons, a structural linear polymer block with an elastic modulus in excess of 1.times.10.sup.7 Pa and an ionic conductivity of at least 1.times.10.sup.-5 Scm.sup.-1. The electrolyte is made under dry conditions to achieve the noted characteristics.

Multi-dimensional PIC-simulations of parametric instabilities for shock-ignition conditions

NASA Astrophysics Data System (ADS)

Riconda, C.; Weber, S.; Klimo, O.; Héron, A.; Tikhonchuk, V. T.

2013-11-01

Laser-plasma interaction is investigated for conditions relevant for the shock-ignition (SI) scheme of inertial confinement fusion using two-dimensional particle-in-cell (PIC) simulations of an intense laser beam propagating in a hot, large-scale, non-uniform plasma. The temporal evolution and interdependence of Raman- (SRS), and Brillouin- (SBS), side/backscattering as well as Two-Plasmon-Decay (TPD) are studied. TPD is developing in concomitance with SRS creating a broad spectrum of plasma waves near the quarter-critical density. They are rapidly saturated due to plasma cavitation within a few picoseconds. The hot electron spectrum created by SRS and TPD is relatively soft, limited to energies below one hundred keV.

Femtosecond laser-induced ripple patterns for homogenous nanostructuring of pyrolytic carbon heart valve implant

NASA Astrophysics Data System (ADS)

Stępak, Bogusz; Dzienny, Paulina; Franke, Volker; Kunicki, Piotr; Gotszalk, Teodor; Antończak, Arkadiusz

2018-04-01

Laser-induced periodic surface structures (LIPSS) are highly periodic wavy surface features which are frequently smaller than incident light wavelength that bring possibility of nanostructuring of many materials. In this paper the possibility of using them to homogeneously structure the surface of artificial heart valve made of PyC was examined. By changing laser irradiation parameters such like energy density and pulse separation the most suitable conditions were established for 1030 nm wavelength. A wide spectrum of periodicities and geometries was obtained. Interesting side effects like creating a thin shell-like layer were observed. Modified surfaces were examined using EDX and Raman spectroscopy to determine change in elemental composition of surface.

Silicon-Based Lithium-Ion Capacitor for High Energy and High Power Application

NASA Technical Reports Server (NTRS)

Wu, James J.; Demattia, Brianne; Loyselle, Patricia; Reid, Concha; Kohout, Lisa

2017-01-01

Si-based Li-ion capacitor has been developed and demonstrated. The results show it is feasible to improve both power density and energy density in this configuration. The applied current density impacts the power and energy density: low current favors energy density while high current favors power density. Active carbon has a better rate capability than Si. Next StepsFuture Directions. Si electrode needs to be further studied and improved. Further optimization of SiAC ratio and evaluation of its impact on energy density and power density.

Conjugation of diisocyanate side chains to dimethacrylate reduces polymerization shrinkage and increases the hardness of composite resins.

PubMed

Jan, Yih-Dean; Lee, Bor-Shiunn; Lin, Chun-Pin; Tseng, Wan-Yu

2014-04-01

Polymerization shrinkage is one of the main causes of dental restoration failure. This study tried to conjugate two diisocyanate side chains to dimethacrylate resins in order to reduce polymerization shrinkage and increase the hardness of composite resins. Diisocyanate, 2-hydroxyethyl methacrylate, and bisphenol A dimethacrylate were reacted in different ratios to form urethane-modified new resin matrices, and then mixed with 50 wt.% silica fillers. The viscosities of matrices, polymerization shrinkage, surface hardness, and degrees of conversion of experimental composite resins were then evaluated and compared with a non-modified control group. The viscosities of resin matrices increased with increasing diisocyanate side chain density. Polymerization shrinkage and degree of conversion, however, decreased with increasing diisocyanate side chain density. The surface hardness of all diisocyanate-modified groups was equal to or significantly higher than that of the control group. Conjugation of diisocyanate side chains to dimethacrylate represents an effective means of reducing polymerization shrinkage and increasing the surface hardness of dental composite resins. Copyright © 2012. Published by Elsevier B.V.

Effects of thermal treatment on energy density and hardness of torrefied wood pellets

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

Peng, Jianghong; Wang, Jingsong; Bi, Xiaotao T.

Here, three types of wood pellets samples, including two types of commercial pellets and one type of lab-made control pellets were torrefied in a fixed bed unit to study the effect of thermal pretreatment on the quality of wood pellets. The quality of wood pellets was mainly characterized by the pellet density, bulk density, higher heating value, Meyer hardness, saturated moisture uptake, volumetric energy density, and energy yield. Results showed that torrefaction significantly decreased the pellet density, hardness, volumetric energy density, and energy yield. The higher heating value increased and the saturated moisture content decreased after torrefaction. In view ofmore » the lower density, lower hardness, lower volumetric energy density, and energy yield of torrefied pellets, it is recommended that biomass should be torrefied and then compressed to make strong pellets of high hydrophobicity and volumetric energy density.« less

Effects of thermal treatment on energy density and hardness of torrefied wood pellets

DOE PAGES

Peng, Jianghong; Wang, Jingsong; Bi, Xiaotao T.; ...

2014-09-27

Here, three types of wood pellets samples, including two types of commercial pellets and one type of lab-made control pellets were torrefied in a fixed bed unit to study the effect of thermal pretreatment on the quality of wood pellets. The quality of wood pellets was mainly characterized by the pellet density, bulk density, higher heating value, Meyer hardness, saturated moisture uptake, volumetric energy density, and energy yield. Results showed that torrefaction significantly decreased the pellet density, hardness, volumetric energy density, and energy yield. The higher heating value increased and the saturated moisture content decreased after torrefaction. In view ofmore » the lower density, lower hardness, lower volumetric energy density, and energy yield of torrefied pellets, it is recommended that biomass should be torrefied and then compressed to make strong pellets of high hydrophobicity and volumetric energy density.« less

Characterization of edge turbulence in different states of divertor detachment using reflectometry in the ASDEX Upgrade tokamak

NASA Astrophysics Data System (ADS)

Nikolaeva, V.; Guimarais, L.; Manz, P.; Carralero, D.; Manso, M. E.; Stroth, U.; Silva, C.; Conway, G. D.; Seliunin, E.; Vicente, J.; Brida, D.; Aguiam, D.; Santos, J.; Silva, A.; ASDEX Upgrade team; MST1 team

2018-05-01

Transport in the scrape-off layer (SOL) depends on the state of divertor detachment. L-mode discharges were analyzed where the state of divertor detachment is varied through a density ramp-up. By means of reflectometry measurements at the low (LFS) and the high field side (HFS), midplane density fluctuations are studied for the first time in ASDEX Upgrade simultaneously at both sides of the tokamak. Radial density fluctuation profiles (δ {n}e/{n}e) increase with radius in both the HFS and the LFS. It is found that in the SOL density fluctuations at the LFS have about a factor of two larger amplitude than at the HFS in agreement with ballooned transport. Density fluctuations at the LFS show a modest variation with increasing background density resulting mainly from a rise of low frequency components. Experimental results are in good agreement with an enhanced convection of filaments at the LFS at the beginning of outer divertor detachment leading to a flatter SOL density profile. In this phase of the discharge, density fluctuations measured at the HFS far-SOL display a strong increase, which may be associated with the presence of faster filaments originated at the LFS.

Improved packing of protein side chains with parallel ant colonies.

PubMed

Quan, Lijun; Lü, Qiang; Li, Haiou; Xia, Xiaoyan; Wu, Hongjie

2014-01-01

The accurate packing of protein side chains is important for many computational biology problems, such as ab initio protein structure prediction, homology modelling, and protein design and ligand docking applications. Many of existing solutions are modelled as a computational optimisation problem. As well as the design of search algorithms, most solutions suffer from an inaccurate energy function for judging whether a prediction is good or bad. Even if the search has found the lowest energy, there is no certainty of obtaining the protein structures with correct side chains. We present a side-chain modelling method, pacoPacker, which uses a parallel ant colony optimisation strategy based on sharing a single pheromone matrix. This parallel approach combines different sources of energy functions and generates protein side-chain conformations with the lowest energies jointly determined by the various energy functions. We further optimised the selected rotamers to construct subrotamer by rotamer minimisation, which reasonably improved the discreteness of the rotamer library. We focused on improving the accuracy of side-chain conformation prediction. For a testing set of 442 proteins, 87.19% of X1 and 77.11% of X12 angles were predicted correctly within 40° of the X-ray positions. We compared the accuracy of pacoPacker with state-of-the-art methods, such as CIS-RR and SCWRL4. We analysed the results from different perspectives, in terms of protein chain and individual residues. In this comprehensive benchmark testing, 51.5% of proteins within a length of 400 amino acids predicted by pacoPacker were superior to the results of CIS-RR and SCWRL4 simultaneously. Finally, we also showed the advantage of using the subrotamers strategy. All results confirmed that our parallel approach is competitive to state-of-the-art solutions for packing side chains. This parallel approach combines various sources of searching intelligence and energy functions to pack protein side chains. It provides a frame-work for combining different inaccuracy/usefulness objective functions by designing parallel heuristic search algorithms.

Effect of deformation on structure and reaction of Al isotopes using relativistic mean field densities in Glauber model

NASA Astrophysics Data System (ADS)

Panda, R. N.; Sharma, Mahesh K.; Panigrahi, M.; Patra, S. K.

2018-02-01

We have examined the ground state properties of Al isotopes towards the proton rich side from A = 22 to 28 using the well known relativistic mean field (RMF) formalism with NLSH parameter set. The calculated results are compared with the predictions of finite range droplet model and experimental data. The calculation is extended to estimate the reaction cross section for ^{22-28} Al as projectiles with ^{12} C as target. The incident energy of the projectiles are taken as 950 MeV/nucleon, for both spherical and deformed RMF densities as inputs in the Glauber model approximation. Further investigation of enhanced values of total reaction cross section for ^{23} Al and ^{24} Al in comparison to rest of the isotopes indicates the proton skin structure of these isotopes. Specifically, the large value of root mean square radius and total reaction cross section of ^{23} Al could not be ruled out the formation of proton halo.

Effect of deformation on structure and reaction of Al isotopes using relativistic mean field densities in Glauber model

NASA Astrophysics Data System (ADS)

Panda, R. N.; Sharma, Mahesh K.; Panigrahi, M.; Patra, S. K.

2018-06-01

We have examined the ground state properties of Al isotopes towards the proton rich side from A = 22 to 28 using the well known relativistic mean field (RMF) formalism with NLSH parameter set. The calculated results are compared with the predictions of finite range droplet model and experimental data. The calculation is extended to estimate the reaction cross section for ^{22-28}Al as projectiles with ^{12}C as target. The incident energy of the projectiles are taken as 950 MeV/nucleon, for both spherical and deformed RMF densities as inputs in the Glauber model approximation. Further investigation of enhanced values of total reaction cross section for ^{23}Al and ^{24}Al in comparison to rest of the isotopes indicates the proton skin structure of these isotopes. Specifically, the large value of root mean square radius and total reaction cross section of ^{23}Al could not be ruled out the formation of proton halo.

Methylamine adsorption and decomposition on B12N12 nanocage: A density functional theory study

NASA Astrophysics Data System (ADS)

Esrafili, Mehdi D.; Nurazar, Roghaye

2014-08-01

Density functional theory calculations are performed to investigate the adsorption and decomposition of methylamine (CH3NH2) on the surface of a B12N12 fullerene-like nanocage. Two adsorption types and two reaction channels are identified. It is found that the electrical conductivity of the nanocage can be modified upon the adsorption of CH3NH2. The pathways of CH3NH2 decomposition via bond scission of the Csbnd N and Nsbnd H bonds are examined. The results indicate that Nsbnd H bond scission is the most favorable pathway on the B12N12 surface. The side reaction that generates CH3 and NH2 fragments is endothermic by 15.6 kcal/mol with an energy-barrier height of 81.5 kcal/mol. For the CH3NH2 decomposition on the B12N12 surface, the rate-determining step appears to be as the following reaction: CH3NH → CH3N + H.

Self-mixing interferometry as a diagnostics tool for plasma characteristics in laser microdrilling

NASA Astrophysics Data System (ADS)

Colombo, Paolo; Demir, Ali Gökhan; Norgia, Michele; Previtali, Barbara

2017-05-01

In this work, self-mixing interferometry (SMI) was used to monitor the optical path difference induced by the ablation plasma and plume. The paper develops the analytical relationships to explain the fringe appearance in the SMI during laser microdrilling. The monitoring principle was tested under a large experimental campaign of laser microdrilling on TiAlN ceramic coating with a low-ns green fibre laser. Key process parameters namely pulse energy, number and repetition rate were varied. The effect of side gas on the SMI signal characteristic was analysed. Laser induced breakdown spectroscopy (LIBS) was used to identify the plasma temperature and electron number density. The SMI signals were correlated to the plume size and its evolution as a function of process parameters, as well as electron number density estimated by spectroscopy. In addition to proving the validity of the proposed new method, the results show insights to the micromachining of the ceramic material with low ns pulses.

Measurements of the Shock Release Of Quartz and Paralyene-N

NASA Astrophysics Data System (ADS)

Hawreliak, James; Karasik, Max; Oh, Jaechul; Aglitskiy, Yefim

2017-06-01

The shock and release properties of Quartz and hydrocarbons are important to high energy density (HED) research and inertial confinement fusion (ICF) science. The bulk of HED material research studies single shock or multiple shock conditions. The challenge with measuring release properties is unlike shocks which have a single interface from which to measure the properties, the release establishes gradients in the sample. The streaked x-ray imaging capability of the NIKE laser allow the interface between quartz and CH to be measured during the release, giving measurements of the interface velocity and CH density. Here, we present experimental results from the NIKE laser where quartz and parylene-N are shock compressed to high pressure and temperature and the release state is measured through x-ray imaging. The shock state is characterized by shock front velocity measurements using VISAR and the release state is characterized by using side-on streaked x-ray radiography Work supported by DOE/NNSA.

Critical Dimensions of Water-tamped Slabs and Spheres of Active Material

DOE R&D Accomplishments Database

Greuling, E.; Argo, H.: Chew, G.; Frankel, M. E.; Konopinski, E.J.; Marvin, C.; Teller, E.

1946-08-06

The magnitude and distribution of the fission rate per unit area produced by three energy groups of moderated neutrons reflected from a water tamper into one side of an infinite slab of active material is calculated approximately in section II. This rate is directly proportional to the current density of fast neutrons from the active material incident on the water tamper. The critical slab thickness is obtained in section III by solving an inhomogeneous transport integral equation for the fast-neutron current density into the tamper. Extensive use is made of the formulae derived in "The Mathematical Development of the End-Point Method" by Frankel and Goldberg. In section IV slight alterations in the theory outlined in sections II and III were made so that one could approximately compute the critical radius of a water-tamper sphere of active material. The derived formulae were applied to calculate the critical dimensions of water-tamped slabs and spheres of solid UF{sub 6} leaving various (25) isotope enrichment fractions. Decl. Dec. 16, 1955.

Machining Specific Fourier Power Spectrum Profiles into Plastics for High Energy Density Physics Experiments [Machining Specific Fourier Power Spectrum Profiles into Plastics for HEDP Experiments

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

Schmidt, Derek William; Cardenas, Tana; Doss, Forrest W.

In this paper, the High Energy Density Physics program at Los Alamos National Laboratory (LANL) has had a multiyear campaign to verify the predictive capability of the interface evolution of shock propagation through different profiles machined into the face of a plastic package with an iodine-doped plastic center region. These experiments varied the machined surface from a simple sine wave to a double sine wave and finally to a multitude of different profiles with power spectrum ranges and shapes to verify LANL’s simulation capability. The MultiMode-A profiles had a band-pass flat region of the power spectrum, while the MultiMode-B profilemore » had two band-pass flat regions. Another profile of interest was the 1-Peak profile, a band-pass concept with a spike to one side of the power spectrum. All these profiles were machined in flat and tilted orientations of 30 and 60 deg. Tailor-made machining profiles, supplied by experimental physicists, were compared to actual machined surfaces, and Fourier power spectra were compared to see the reproducibility of the machining process over the frequency ranges that physicists require.« less

Machining Specific Fourier Power Spectrum Profiles into Plastics for High Energy Density Physics Experiments [Machining Specific Fourier Power Spectrum Profiles into Plastics for HEDP Experiments

DOE PAGES

Schmidt, Derek William; Cardenas, Tana; Doss, Forrest W.; ...

2018-01-15

In this paper, the High Energy Density Physics program at Los Alamos National Laboratory (LANL) has had a multiyear campaign to verify the predictive capability of the interface evolution of shock propagation through different profiles machined into the face of a plastic package with an iodine-doped plastic center region. These experiments varied the machined surface from a simple sine wave to a double sine wave and finally to a multitude of different profiles with power spectrum ranges and shapes to verify LANL’s simulation capability. The MultiMode-A profiles had a band-pass flat region of the power spectrum, while the MultiMode-B profilemore » had two band-pass flat regions. Another profile of interest was the 1-Peak profile, a band-pass concept with a spike to one side of the power spectrum. All these profiles were machined in flat and tilted orientations of 30 and 60 deg. Tailor-made machining profiles, supplied by experimental physicists, were compared to actual machined surfaces, and Fourier power spectra were compared to see the reproducibility of the machining process over the frequency ranges that physicists require.« less

Cs/NF3 adsorption on [001]-oriented GaN nanowire surface: A first principle calculation

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Kong, Yike

2017-11-01

In this study, the adsorption mechanism of Cs/NF3 on the [001]-oriented GaN nanowire surface is investigated by using the density function theory based on first-principles. In the Cs/NF3 co-activation process, the system is inclined to form NF3-in structure. Through the calculation results of adsorption energy, NF3 molecule adsorption tends to take an orientation with F atoms on top and the most favorable adsorption site is BGa-N. The NF3 activation process can further cut down the work function of the Cs-covered nanowire surface only when Cs coverage is 0.75 ML and 1 ML, which can be explained by the double dipole moment theory. With increasing Cs coverage, the valence band and conduction band both shift to lower energy side, contributing to the appearance of a downward band bending region and promoting the escape of surface photoelectrons. After NF3 molecule adsorption, the peak of total density of states near Fermi level increase due to the orbital hybridization between NF3-2s, Cs-5s states and N-2p states, which strengthen the conductivity of the nanowire surface and leads to the metallic properties. All these calculations may direct the Cs/NF3 activation process of GaN nanowire optoelectronic devices.

Thermophotovoltaic energy conversion system having a heavily doped n-type region

DOEpatents

DePoy, David M.; Charache, Greg W.; Baldasaro, Paul F.

2000-01-01

A thermophotovoltaic (TPV) energy conversion semiconductor device is provided which incorporates a heavily doped n-type region and which, as a consequence, has improved TPV conversion efficiency. The thermophotovoltaic energy conversion device includes an emitter layer having first and second opposed sides and a base layer in contact with the first side of the emitter layer. A highly doped n-type cap layer is formed on the second side of the emitter layer or, in another embodiment, a heavily doped n-type emitter layer takes the place of the cap layer.

Factors affecting optimal linear endovenous energy density for endovenous laser ablation in incompetent lower limb truncal veins - A review of the clinical evidence.

PubMed

Cowpland, Christine A; Cleese, Amy L; Whiteley, Mark S

2017-06-01

Objectives The objective is to identify the factors that affect the optimal linear endovenous energy density (LEED) to ablate incompetent truncal veins. Methods We performed a literature review of clinical studies, which reported truncal vein ablation rates and LEED. A PRISMA (Preferred Reporting Items for Systematic Reviews and Meta-Analysis) flow diagram documents the search strategy. We analysed 13 clinical papers which fulfilled the criteria to be able to compare results of great saphenous vein occlusion as defined by venous duplex ultrasound, with the LEED used in the treatment. Results Evidence suggests that the optimal LEED for endovenous laser ablation of the great saphenous vein is >80 J/cm and <100 J/cm in terms of optimal closure rates with minimal side-effects and complications. Longer wavelengths targeting water might have a lower optimal LEED. A LEED <60 J/cm has reduced efficacy regardless of wavelength. The optimal LEED may vary with vein diameter and may be reduced by using specially shaped fibre tips. Laser delivery technique and type as well as the duration time of energy delivery appear to play a role in determining LEED. Conclusion The optimal LEED to ablate an incompetent great saphenous vein appears to be >80 J/cm and <95 J/cm based on current evidence for shorter wavelength lasers. There is evidence that longer wavelength lasers may be effective at LEEDs of <85 J/cm.

Lithium-ion rechargeable batteries

NASA Astrophysics Data System (ADS)

Megahed, Sid; Scrosati, Bruno

The large availability of insertion electrodes capable to exchange substantial quantities of lithium ions with relatively fast kinetics, has promoted the development of various types of rechargeable lithium batteries having different design, size, capacity, power and energy capabilities. All these lithium batteries offer a series of considerable specific advantages, such as high energy density and relatively low cost. However, their widespread utilization is still influenced by the high reactivity of the metal which, from one side assures the high energetic content, from the other induces safety hazards and limited cycleability. Attempts to overcome this shortcoming have resulted in the development of batteries where the lithium metal is most commonly replaced by a carbon electrode. Penalties in energy density in respect to the lithium systems and counterbalanced by an expected safer and longer cycle life from the carbon systems. Although a very recent innovation, the rocking-chair idea has already found enthusiastic support in many research laboratories which are presently involved in its investigation and development. As a result of this, small size, lithium rockingchair batteries or, as otherwise named 'lithium-ion batteries', are currently under development in Japan, USA and Europe. In this review paper we describe the properties of the anode, cathode and electrolyte materials which presently seem to be the most promising for the development of these batteries, and we will attempt to evaluate the impact that the rockingchair concept may ultimately have on the progress of rechargeable lithium battery technology. We will also summarize the status of practical rocking-chair batteries for various emerging applications.

Are energy-dense foods really cheaper? Reexamining the relation between food price and energy density.

PubMed

Lipsky, Leah M

2009-11-01

The inverse relation between energy density (kcal/g) and energy cost (price/kcal) has been interpreted to suggest that produce (fruit, vegetables) is more expensive than snacks (cookies, chips). The objective of this study was to show the methodologic weakness of comparing energy density with energy cost. The relation between energy density and energy cost was replicated in a random-number data set. Additionally, observational data were collected for produce and snacks from an online supermarket. Variables included total energy (kcal), total weight (g), total number of servings, serving size (g/serving), and energy density (kcal/g). Price measures included energy cost ($/kcal), total price ($), unit price ($/g), and serving price ($/serving). Two-tailed t tests were used to compare price measures by food category. Relations between energy density and price measures within food categories were examined with the use of Spearman rank correlation analysis. The relation between energy density and energy cost was shown to be driven by the algebraic properties of these variables. Food category was strongly correlated with both energy density and food price measures. Energy cost was higher for produce than for snacks. However, total price and unit price were lower for produce. Serving price and serving size were greater for produce than for snacks. Within food categories, energy density was uncorrelated with most measures of food price, except for a weak positive correlation with serving price within the produce category. The findings suggest the relation between energy density and food price is confounded by food category and depends on which measure of price is used.

Debris-free rear-side picosecond laser ablation of thin germanium wafers in water with ethanol

NASA Astrophysics Data System (ADS)

Zhang, Dongshi; Gökce, Bilal; Sommer, Steffen; Streubel, René; Barcikowski, Stephan

2016-03-01

In this paper, we perform liquid-assisted picosecond laser cutting of 150 μm thin germanium wafers from the rear side. By investigating the cutting efficiency (the ability to allow an one-line cut-through) and quality (characterized by groove morphologies on both sides), the pros and cons of this technique under different conditions are clarified. Specifically, with laser fluence fixed, repetition rate and scanning speed are varied to show quality and efficiency control by means of laser parameter modulation. It is found that low repetition rate ablation in liquid gives rise to a better cut quality on the front side than high repetition rate ablation since it avoids dispersed nanoparticles redeposition resulting from a bubble collapse, unlike the case of 100 kHz which leads to large nanorings near the grooves resulting from a strong interaction of bubbles and the case of 50 kHz which leads to random cutting due to the interaction of the former pulse induced cavitation bubble and the subsequent laser pulse. Furthermore, ethanol is mixed with pure distilled water to assess the liquid's impact on the cutting efficiency and cutting quality. The results show that increasing the ethanol fraction decreases the ablation efficiency but simultaneously, greatly improves the cutting quality. The improvement of cut quality as ethanol ratio increases may be attributed to less laser beam interference by a lower density of bubbles which adhere near the cut kerf during ablation. A higher density of bubbles generated from ethanol vaporization during laser ablation in liquid will cause stronger bubble shielding effect toward the laser beam propagation and therefore result in less laser energy available for the cut, which is the main reason for the decrease of cut efficiency in water-ethanol mixtures. Our findings give an insight into under which condition the rear-side laser cutting of thin solar cells should be performed: high repetition, pure distilled water and high laser power are favorable for high-speed rough cutting but the cut kerf suffers from strong side effects of ripples, nanoredeposition occurrence, while low laser power at low repetition rate (10 kHz), mixed solution (1 wt% ethanol in water) and moderate scanning speed (100 μm/s) are preferable for ultrafine high-quality debris-free cutting. The feasibility of high-quality cut is a good indication of using rear laser ablation in liquid to cut thinner wafers. More importantly, this technique spares any post cleaning steps to reduce the risk to the contamination or crack of the thin wafers.

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

PubMed

Wu, Xiaojing; Clavaguera, Carine; Lagardère, Louis; Piquemal, Jean-Philip; de la Lande, Aurélien

2018-05-08

We report the first parameters of the heme redox cofactors for the polarizable AMOEBA force field in both the ferric and ferrous forms. We consider two types of complexes, one with two histidine side chains as axial ligands and one with a histidine and a methionine side chain as ligands. We have derived permanent multipoles from second-order Møller-Plesset perturbation theory (MP2). The sets of parameters have been validated in a first step by comparison of AMOEBA interaction energies of heme and a collection of biologically relevant molecules with MP2 and Density Functional Theory (DFT) calculations. In a second validation step, we consider interaction energies with large aggregates comprising around 80 H 2 O molecules. These calculations are repeated for 30 structures extracted from semiempirical PM7 DM simulations. Very encouraging agreement is found between DFT and the AMOEBA force field, which results from an accurate treatment of electrostatic interactions. We finally report long (10 ns) MD simulations of cytochromes in two redox states with AMOEBA testing both the 2003 and 2014 AMOEBA water models. These simulations have been carried out with the TINKER-HP (High Performance) program. In conclusion, owing to their ubiquity in biology, we think the present work opens a wide array of applications of the polarizable AMOEBA force field on hemeproteins.

Paul Hill d/b/a Alternative Energy Windows and Siding

EPA Pesticide Factsheets

Paul Hill d/b/a Alternative Energy Windows and Siding (the Company) is located in Concord, New Hampshire. The settlement involves renovation activities conducted at property constructed prior to 1978, located in Concord, New Hampshire.

Robust, Rework-able Thermal Electronic Packaging: Applications in High Power TR Modules for Space

NASA Technical Reports Server (NTRS)

Hoffman, James Patrick; Del Castillo, Linda; Hunter, Don; Miller, Jennifer

2012-01-01

The higher output power densities required of modern radar architectures, such as the proposed DESDynI [Deformation, Ecosystem Structure, and Dynamics of Ice] SAR [Synthetic Aperture Radar] Instrument (or DSI) require increasingly dense high power electronics. To enable these higher power densities, while maintaining or even improving hardware reliability, requires improvements in integrating advanced thermal packaging technologies into radar transmit/receive (TR) modules. New materials and techniques have been studied and are now being implemented side-by-side with more standard technology typically used in flight hardware.

An exact solution for a thick domain wall in general relativity

NASA Technical Reports Server (NTRS)

Goetz, Guenter; Noetzold, Dirk

1989-01-01

An exact solution of the Einstein equations for a static, planar domain wall with finite thickness is presented. At infinity, density and pressure vanish and the space-time tends to the Minkowski vacuum on one side of the wall and to the Taub vacuum on the other side. A surprising feature of this solution is that the density and pressure distribution are symmetric about the central plane of the wall whereas the space-time metric and therefore also the gravitational field experienced by a test particle is asymmetric.

Web-based access to near real-time and archived high-density time-series data: cyber infrastructure challenges & developments in the open-source Waveform Server

NASA Astrophysics Data System (ADS)

Reyes, J. C.; Vernon, F. L.; Newman, R. L.; Steidl, J. H.

2010-12-01

The Waveform Server is an interactive web-based interface to multi-station, multi-sensor and multi-channel high-density time-series data stored in Center for Seismic Studies (CSS) 3.0 schema relational databases (Newman et al., 2009). In the last twelve months, based on expanded specifications and current user feedback, both the server-side infrastructure and client-side interface have been extensively rewritten. The Python Twisted server-side code-base has been fundamentally modified to now present waveform data stored in cluster-based databases using a multi-threaded architecture, in addition to supporting the pre-existing single database model. This allows interactive web-based access to high-density (broadband @ 40Hz to strong motion @ 200Hz) waveform data that can span multiple years; the common lifetime of broadband seismic networks. The client-side interface expands on it's use of simple JSON-based AJAX queries to now incorporate a variety of User Interface (UI) improvements including standardized calendars for defining time ranges, applying on-the-fly data calibration to display SI-unit data, and increased rendering speed. This presentation will outline the various cyber infrastructure challenges we have faced while developing this application, the use-cases currently in existence, and the limitations of web-based application development.

Stability of hydrogenated graphene: a first-principles study

DOE PAGES

Yi, Ding; Yang, Liu; Xie, Shijie; ...

2015-02-10

In order to explain the disagreement between present theoretical and experimental investigations on the stability of hydrogenated graphene, we have systematically studied hydrogenated graphene with different configurations from the consideration of single-side and double-side adsorption using first-principles calculations. Both binding energy and formation energy are calculated to characterize the stability of the system. It is found that single-side hydrogenated graphene is always unstable. However, for double-side hydrogenation, some configurations are stable due to the increased carbon–carbon sp 3 hybridization compared to single-side hydrogenation. Furthermore, it is found that the system is energetically favorable when an equal number of hydrogen atomsmore » are adsorbed on each side of the graphene.« less

Water management in a planar air-breathing fuel cell array using operando neutron imaging

NASA Astrophysics Data System (ADS)

Coz, E.; Théry, J.; Boillat, P.; Faucheux, V.; Alincant, D.; Capron, P.; Gébel, G.

2016-11-01

Operando Neutron imaging is used for the investigation of a planar air-breathing array comprising multiple cells in series. The fuel cell demonstrates a stable power density level of 150 mW/cm2. Water distribution and quantification is carried out at different operating points. Drying at high current density is observed and correlated to self-heating and natural convection. Working in dead-end mode, water accumulation at lower current density is largely observed on the anode side. However, flooding mechanisms are found to begin with water condensation on the cathode side, leading to back-diffusion and anodic flooding. Specific in-plane and through-plane water distribution is observed and linked to the planar array design.

Adapting Poisson-Boltzmann to the self-consistent mean field theory: Application to protein side-chain modeling

NASA Astrophysics Data System (ADS)

Koehl, Patrice; Orland, Henri; Delarue, Marc

2011-08-01

We present an extension of the self-consistent mean field theory for protein side-chain modeling in which solvation effects are included based on the Poisson-Boltzmann (PB) theory. In this approach, the protein is represented with multiple copies of its side chains. Each copy is assigned a weight that is refined iteratively based on the mean field energy generated by the rest of the protein, until self-consistency is reached. At each cycle, the variational free energy of the multi-copy system is computed; this free energy includes the internal energy of the protein that accounts for vdW and electrostatics interactions and a solvation free energy term that is computed using the PB equation. The method converges in only a few cycles and takes only minutes of central processing unit time on a commodity personal computer. The predicted conformation of each residue is then set to be its copy with the highest weight after convergence. We have tested this method on a database of hundred highly refined NMR structures to circumvent the problems of crystal packing inherent to x-ray structures. The use of the PB-derived solvation free energy significantly improves prediction accuracy for surface side chains. For example, the prediction accuracies for χ1 for surface cysteine, serine, and threonine residues improve from 68%, 35%, and 43% to 80%, 53%, and 57%, respectively. A comparison with other side-chain prediction algorithms demonstrates that our approach is consistently better in predicting the conformations of exposed side chains.

The Influence of the Density of Coconut Fiber as Stack in Thermo-Acoustics Refrigeration System

NASA Astrophysics Data System (ADS)

Hartulistiyoso, E.; Yulianto, M.; Sucahyo, L.

2018-05-01

An experimental study of using coconut fiber as stack with varying density in thermo-acoustics refrigeration system has been done. Stack is a device which is described as the “heart” in thermo-acoustics refrigeration system. The length of stack is a fix parameter in this experiment. The performance of the coconut fiber was evaluated from the density of stack (varied from 30%, 50% and 70%), position of stack (varied from 0 to 34 cm from the sound generator), and frequency of sound generator (varied from 150 Hz, 200Hz, 250Hz and 300Hz). The inside, outside, and environment temperatures were collected every second using Data Acquisition (DAQ). The result showed that the increase of stack density will increase the performance of thermo-acoustics refrigeration system. The higher density produced temperature differences in cold side and hot side of 5.4°C. In addition, the position of stack and frequency of sound generator have an important role in the performance of thermo-acoustics refrigeration system for all variations of the density.

Passivation dynamics in the anisotropic deposition and stripping of bulk magnesium electrodes during electrochemical cycling

DOE PAGES

Wetzel, David J.; Malone, Marvin A.; Haasch, Richard T.; ...

2015-08-10

Rechargeable magnesium (Mg) batteries show promise for use as a next generation technology for high-density energy storage, though little is known about the Mg anode solid electrolyte interphase and its implications for the performance and durability of a Mg-based battery. We explore in this report passivation effects engendered during the electrochemical cycling of a bulk Mg anode, characterizing their influences during metal deposition and dissolution in a simple, nonaqueous, Grignard electrolyte solution (ethylmagnesium bromide, EtMgBr, in tetrahydrofuran). Scanning electron microscopy images of Mg foil working electrodes after electrochemical polarization to dissolution potentials show the formation of corrosion pits. The pitmore » densities so evidenced are markedly potential-dependent. When the Mg working electrode is cycled both potentiostatically and galvanostatically in EtMgBr these pits, formed due to passive layer breakdown, act as the foci for subsequent electrochemical activity. Detailed microscopy, diffraction, and spectroscopic data show that further passivation and corrosion results in the anisotropic stripping of the Mg {0001} plane, leaving thin oxide-comprising passivated side wall structures that demark the {0001} fiber texture of the etched Mg grains. Upon long-term cycling, oxide side walls formed due to the pronounced crystallographic anisotropy of the anodic stripping processes, leading to complex overlay anisotropic, columnar structures, exceeding 50 μm in height. Finally, the passive responses mediating the growth of these structures appear to be an intrinsic feature of the electrochemical growth and dissolution of Mg using this electrolyte.« less

Passivation dynamics in the anisotropic deposition and stripping of bulk magnesium electrodes during electrochemical cycling

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

Wetzel, David J.; Malone, Marvin A.; Haasch, Richard T.

Rechargeable magnesium (Mg) batteries show promise for use as a next generation technology for high-density energy storage, though little is known about the Mg anode solid electrolyte interphase and its implications for the performance and durability of a Mg-based battery. We explore in this report passivation effects engendered during the electrochemical cycling of a bulk Mg anode, characterizing their influences during metal deposition and dissolution in a simple, nonaqueous, Grignard electrolyte solution (ethylmagnesium bromide, EtMgBr, in tetrahydrofuran). Scanning electron microscopy images of Mg foil working electrodes after electrochemical polarization to dissolution potentials show the formation of corrosion pits. The pitmore » densities so evidenced are markedly potential-dependent. When the Mg working electrode is cycled both potentiostatically and galvanostatically in EtMgBr these pits, formed due to passive layer breakdown, act as the foci for subsequent electrochemical activity. Detailed microscopy, diffraction, and spectroscopic data show that further passivation and corrosion results in the anisotropic stripping of the Mg {0001} plane, leaving thin oxide-comprising passivated side wall structures that demark the {0001} fiber texture of the etched Mg grains. Upon long-term cycling, oxide side walls formed due to the pronounced crystallographic anisotropy of the anodic stripping processes, leading to complex overlay anisotropic, columnar structures, exceeding 50 μm in height. Finally, the passive responses mediating the growth of these structures appear to be an intrinsic feature of the electrochemical growth and dissolution of Mg using this electrolyte.« less

First-Principles Study of the Self-Assembled Pentacene Molecules on Metal Surfaces

NASA Astrophysics Data System (ADS)

Lee, Kyuho; Han, Myung-Joon; Yu, Jaejun

2003-03-01

Oriented thin films of organic semiconducting small molecules have received considerable attention as active semiconductors for device applications such as Schottky diodes and thin-film transistors (TFTs). Among these organic materials, pentacene has been found to have the highest mobilities for hole transport. Understanding the formation of self-organized ad-layers of pentacene would contribute to the fabrication of nanostructures and possibly highly oriented pentacene layers by epitaxy for use in electronic devices. To understand the ordering patterns of pentacene ad-layers on metal surfaces, we investigated the energetics between pentacene molecules with and without metal substrates and analyzed its electronic structure. We used a self-consistent first-principles calculation method based on the density functional theory (DFT) within local density approximation (LDA). The localized pseudo-atomic orbitals (PAO) are employed for a real-space numerical basis set, which was suggested by Sankey and Niklewski, and the Troullier-Martins-type pseudo-potential is used. As results, we found that the ordering patterns can be explained by the energetics between pentacene molecules, and the metal substrates appears not to influence too much on the interaction between pentacenes. To investigate the nature of the self-assembled structure, we calculated the total energies of various configurations for the molecule pattern, e.g., side-by-side and head-to-head ordering or on-top stacking. Depending on its direction, extremely different interaction character between two pentacenes is found and explained by its electronic structure analysis.

Passivation Dynamics in the Anisotropic Deposition and Stripping of Bulk Magnesium Electrodes During Electrochemical Cycling.

PubMed

Wetzel, David J; Malone, Marvin A; Haasch, Richard T; Meng, Yifei; Vieker, Henning; Hahn, Nathan T; Gölzhäuser, Armin; Zuo, Jian-Min; Zavadil, Kevin R; Gewirth, Andrew A; Nuzzo, Ralph G

2015-08-26

Although rechargeable magnesium (Mg) batteries show promise for use as a next generation technology for high-density energy storage, little is known about the Mg anode solid electrolyte interphase and its implications for the performance and durability of a Mg-based battery. We explore in this report passivation effects engendered during the electrochemical cycling of a bulk Mg anode, characterizing their influences during metal deposition and dissolution in a simple, nonaqueous, Grignard electrolyte solution (ethylmagnesium bromide, EtMgBr, in tetrahydrofuran). Scanning electron microscopy images of Mg foil working electrodes after electrochemical polarization to dissolution potentials show the formation of corrosion pits. The pit densities so evidenced are markedly potential-dependent. When the Mg working electrode is cycled both potentiostatically and galvanostatically in EtMgBr these pits, formed due to passive layer breakdown, act as the foci for subsequent electrochemical activity. Detailed microscopy, diffraction, and spectroscopic data show that further passivation and corrosion results in the anisotropic stripping of the Mg {0001} plane, leaving thin oxide-comprising passivated side wall structures that demark the {0001} fiber texture of the etched Mg grains. Upon long-term cycling, oxide side walls formed due to the pronounced crystallographic anisotropy of the anodic stripping processes, leading to complex overlay anisotropic, columnar structures, exceeding 50 μm in height. The passive responses mediating the growth of these structures appear to be an intrinsic feature of the electrochemical growth and dissolution of Mg using this electrolyte.

Reducing the energy density of an entrée decreases children's energy intake at lunch.

PubMed

Leahy, Kathleen E; Birch, Leann L; Rolls, Barbara J

2008-01-01

Strategies need to be developed to reduce preschool children's energy intake. To test the effect of reducing the energy density of an entrée on children's ad libitum energy intake. Subjects were 2- to 5-year-old children (37 boys and 40 girls) in a university day-care facility. In this within-subjects crossover study, children were served a test lunch once per week for 6 weeks. Two versions of a macaroni and cheese entrée were formulated to differ in energy density while maintaining similar palatability. Each version was served to children three times. The higher-energy-density entrée had 2.0 kcal/g and the other entrée was 30% lower in energy density. Lunch, consumed ad libitum, also included broccoli, applesauce, and milk. Food intake and energy intake were measured. A mixed linear model tested effect of energy density of the entrée on food intake and energy intake. Results are reported as mean+/-standard error. Decreasing the energy density of the entrée by 30% significantly (P<0.0001) reduced children's energy intake from the entrée by 25% (72.3+/-8.3 kcal) and total lunch energy intake by 18% (71.8+/-7.9 kcal). Children consumed significantly more of the lower-energy-density entrée (10.1+/-4.2 g; P<0.05). Children's sex-specific body mass index-for-age percentiles did not affect the relationship between energy density of the entrée and children's intakes. Decreasing the energy density of a lunch entrée resulted in a reduction in children's energy intake from the entrée and from the total meal. Reducing the energy density of foods may be an effective strategy to moderate children's energy intake.

Outstanding electrochemical performance of a graphene-modified graphite felt for vanadium redox flow battery application

NASA Astrophysics Data System (ADS)

González, Zoraida; Flox, Cristina; Blanco, Clara; Granda, Marcos; Morante, Juan R.; Menéndez, Rosa; Santamaría, Ricardo

2017-01-01

The development of more efficient electrode materials is essential to obtain vanadium redox flow batteries (VRFBs) with enhanced energy densities and to make these electrochemical energy storage devices more competitive. A graphene-modified graphite felt synthesized from a raw graphite felt and a graphene oxide water suspension by means of electrophoretic deposition (EPD) is investigated as a suitable electrode material in the positive side of a VRFB cell by means of cyclic voltammetry, impedance spectroscopy and charge/discharge experiments. The remarkably enhanced performance of the resultant hybrid material, in terms of electrochemical activity and kinetic reversibility towards the VO2+/VO2+, and mainly the markedly high energy efficiency of the VRFB cell (c.a. 95.8% at 25 mA cm-2) can be ascribed to the exceptional morphological and chemical characteristics of this tailored material. The 3D-architecture consisting of fibers interconnected by graphene-like sheets positively contributes to the proper development of the vanadium redox reactions and so represents a significant advance in the design of effective electrode materials.

Photo-oxidation degradation mechanisms in P3HT for organic solar cells: Insights from first-principles simulations

NASA Astrophysics Data System (ADS)

Leung, Kevin; Sai, Na; Zador, Judit; Henkelman, Graeme

2014-03-01

Photo-oxidation is one of the leading chemical degradation mechanisms in polymer solar cells. In this work, using hybrid density functional theory and periodic boundary condition, we investigate reaction pathways that may lead to the sulfur oxidation in poly(3-hexylthiophene)(P3HT) as a step toward breaking the macromolecule backbone. We calculate energy barriers for reactions of P3HT backbone with oxidizing radicals suggested by infrared spectroscopy (IR) and XPS studies. Our results strongly suggest that an attack of hydroxyl radical on sulfur as proposed in the literature is unlikely to be thermodynamically favored. On the other hand, a reaction between the alkylperoxyl radical and the polymer backbone may provide low barrier reaction pathways to photo-oxidation of conjugated polymers with side chains. Our work paves way for future studies using ab-initio calculations in a condensed phase setting to model complex chemical reactions relevant to photochemical stability of novel polymers. Supported by the Energy Frontier Research Center funded by the U.S. DOE Office of Basic Energy Sciences under Award #DE-SC0001091.

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems.

PubMed

Ramos, Pablo; Pavanello, Michele

2014-06-10

In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear dynamics on one side and poor quality of the parameters needed by model Hamiltonians and nonadiabatic dynamics alike (such as couplings and site energies) on the other are the two main difficulties for an appropriate description of the charge transfer phenomena. In this work, we present an application of a previously benchmarked and linear-scaling subsystem density functional theory (DFT) method for the calculation of couplings, site energies, and superexchange decay factors (β) of several biological donor-acceptor dyads, as well as double stranded DNA oligomers composed of up to five base pairs. The calculations are all-electron and provide a clear view of the role of the environment on superexchange couplings in DNA-they follow experimental trends and confirm previous semiempirical calculations. The subsystem DFT method is proven to be an excellent tool for long-range, bridge-mediated coupling and site energy calculations of embedded molecular systems.

Theoretical study of the gas-phase structures of sodiated and cesiated leucine and isoleucine: zwitterionic structure disfavored in kinetic method experiments.

PubMed

Rozman, Marko

2005-10-01

The most stable charge-solvated (CS) and zwitterionic (ZW) structures of sodiated and cesiated leucine and isoleucine were studied by density functional theory methods. According to the Boltzmann distribution in gas phase, both forms of LeuNa+ and IleNa+ exist, but in LeuCs+ and IleCs+, the ZW forms are dominant. Results for the sodiated compounds are consistent with the relationship found between decrease in relative stability of CS versus ZW form and aliphatic amino acid side chain length. The observed degeneracy in energy for IleNa+ conformers is at odds with kinetic method results. Additional calculations showed that kinetic method structural determinations for IleNa+ do not reflect relative order of populations in the lowest energy conformers. Since complexation of cationized amino acids into ion-bound dimers disfavors ZW structure by approximately 8 kJ mol(-1), it is suggested that for energy close conformers of sodium-cationized amino acids, the kinetic method may not be reliable for structural determinations. Copyright (c) 2005 John Wiley & Sons, Ltd.

Research on the Operation Mode of Intelligent-town Energy Internet Based on Source-Load Interaction

NASA Astrophysics Data System (ADS)

Li, Hao; Li, Wen; Miao, Bo; Li, Bin; Liu, Chang; Lv, Zhipeng

2018-01-01

On the background of the rise of intelligence and the increasing deepening of “Internet +”application, the energy internet has become the focus of the energy research field. This paper, based on the fundamental understanding on the energy internet of the intelligent town, discusses the mode of energy supply in the source-load interactive region, and gives an in-depth study on the output characteristics of the energy supply side and the load characteristics of the demand side, so as to derive the law of energy-load interaction of the intelligent-town energy internet.

Ionizable side chains at catalytic active sites of enzymes.

PubMed

Jimenez-Morales, David; Liang, Jie; Eisenberg, Bob

2012-05-01

Catalytic active sites of enzymes of known structure can be well defined by a modern program of computational geometry. The CASTp program was used to define and measure the volume of the catalytic active sites of 573 enzymes in the Catalytic Site Atlas database. The active sites are identified as catalytic because the amino acids they contain are known to participate in the chemical reaction catalyzed by the enzyme. Acid and base side chains are reliable markers of catalytic active sites. The catalytic active sites have 4 acid and 5 base side chains, in an average volume of 1,072 Å(3). The number density of acid side chains is 8.3 M (in chemical units); the number density of basic side chains is 10.6 M. The catalytic active site of these enzymes is an unusual electrostatic and steric environment in which side chains and reactants are crowded together in a mixture more like an ionic liquid than an ideal infinitely dilute solution. The electrostatics and crowding of reactants and side chains seems likely to be important for catalytic function. In three types of analogous ion channels, simulation of crowded charges accounts for the main properties of selectivity measured in a wide range of solutions and concentrations. It seems wise to use mathematics designed to study interacting complex fluids when making models of the catalytic active sites of enzymes.

Ionizable Side Chains at Catalytic Active Sites of Enzymes

PubMed Central

Jimenez-Morales, David; Liang, Jie

2012-01-01

Catalytic active sites of enzymes of known structure can be well defined by a modern program of computational geometry. The CASTp program was used to define and measure the volume of the catalytic active sites of 573 enzymes in the Catalytic Site Atlas database. The active sites are identified as catalytic because the amino acids they contain are known to participate in the chemical reaction catalyzed by the enzyme. Acid and base side chains are reliable markers of catalytic active sites. The catalytic active sites have 4 acid and 5 base side chains, in an average volume of 1072 Å3. The number density of acid side chains is 8.3 M (in chemical units); the number density of basic side chains is 10.6 M. The catalytic active site of these enzymes is an unusual electrostatic and steric environment in which side chains and reactants are crowded together in a mixture more like an ionic liquid than an ideal infinitely dilute solution. The electrostatics and crowding of reactants and side chains seems likely to be important for catalytic function. In three types of analogous ion channels, simulation of crowded charges accounts for the main properties of selectivity measured in a wide range of solutions and concentrations. It seems wise to use mathematics designed to study interacting complex fluids when making models of the catalytic active sites of enzymes. PMID:22484856

Elemental analyses of hypervelocity microparticle impact sites on Interplanetary Dust Experiment sensor surfaces

NASA Technical Reports Server (NTRS)

Simon, Charles G.; Hunter, J. L.; Griffis, D. P.; Misra, V.; Ricks, D. A.; Wortman, Jim J.; Brownlee, D. E.

1993-01-01

The Interplanetary Dust Experiment (IDE) had over 450 electrically active ultra-high purity metal-oxide-silicon impact detectors located on the six primary sides of the Long Duration Exposure Facility (LDEF). Hypervelocity microparticles (approximately 0.2 to approximately 100 micron diameter) that struck the active sensors with enough energy to break down the 0.4 or 1.0 micron thick SIO2 insulator layer separating the silicon base (the negative electrode), and the 1000 A thick surface layer of aluminum (the positive electrode) caused electrical discharges that were recorded for the first year of orbit. The high purity Al-SiO2-Si substrates allowed detection of trace (ppm) amounts of hypervelocity impactor residues. After sputtering through a layer of surface contamination, secondary ion mass spectrometry (SIMS) was used to create two-dimensional elemental ion intensity maps of microparticle impact sites on the IDE sensors. The element intensities in the central craters of the impacts were corrected for relative ion yields and instrumental conditions and then normalized to silicon. The results were used to classify the particles' origins as 'manmade,' 'natural,' or 'indeterminate.' The last classification resulted from the presence of too little impactor residue, analytical interference from high background contamination, the lack of information on silicon and aluminum residues, or a combination of these circumstances. Several analytical 'blank' discharges were induced on flight sensors by pressing down on the sensor surface with a pure silicon shard. Analyses of these blank discharges showed that the discharge energy blasts away the layer of surface contamination. Only Si and Al were detected inside the discharge zones, including the central craters of these features. Thus far a total of 79 randomly selected microparticle impact sites from the six primary sides of the LDEF have been analyzed: 36 from tray C-9 (Leading (ram), or East, side), 18 from tray C-3 (Trailing (wake), or West, side), 12 from tray B-12 (North side), 4 from tray D-6 (South side), 3 from tray H-11 (Space end), and 6 from tray G-10 (Earth end). Residue from manmade debris was identified in craters on all trays. (Aluminum oxide particle residues were not detectable on the Al/Si substrates.) These results were consistent with the IDE impact record which showed highly variable long term microparticle impact flux rates on the West, Space and Earth sides of the LDEF which could not be ascribed to astronomical variability of micrometeorite density. The IDE record also showed episodic bursts of microparticle impacts on the East, North, and South sides of the satellite, denoting passage through orbital debris clouds or rings.

Elemental Analyses of Hypervelocity Microparticle Impact Sites on Interplanetary Dust Experiment Sensor Surfaces

NASA Technical Reports Server (NTRS)

Simon, C. G.; Hunter, J. L.; Griffis, D. P.; Misra, V.; Ricks, D. A.; Wortman, J. J.; Brownlee, D. E.

1992-01-01

The Interplanetary Dust Experiment (IDE) had over 450 electrically active ultra-high purity metal-oxide-silicon impact detectors located on the six primary sides of the Long Duration Exposure Facility (LDEF). Hypervelocity microparticles (approximately 0.2 to approximately 100 micron diameter) that struck the active sensors with enough energy to breakdown the 0.4 or 1.0 micron thick SiO2 insulator layer separating the silicon base (the negative electrode), and the 1000 A thick surface layer of aluminum (the positive electrode) caused electrical discharges that were recorded for the first year of orbit. The high purity Al-SiO2-Si substrates allowed detection of trace (ppm) amounts of hypervelocity impactor residues. After sputtering through a layer of surface contamination, secondary ion mass spectrometry (SIMS) was used to create two-dimensional elemental ion intensity maps of microparticle sites on the IDE sensors. The element intensities in the central craters of the impacts were corrected for relative ion yields and instrumental conditions and then normalized to silicon. The results classification resulted from the particles' origins as 'manmade', 'natural', or 'indeterminate'. The last classification resulted from the presence of too little impactor residue, analytical interference from high background contamination, the lack of information on silicon and aluminum residues, or a combination of these circumstances. Several analytical 'blank' discharges were induced on flight sensors by pressing down on the sensor surface with a pure silicon shard. Analyses of these blank discharges showed that the discharge energy blasts away the layer of surface contamination. Only Si and Al were detected inside the discharge zones, including the central craters, of these features. Thus far, a total of 79 randomly selected microparticle impact sites from the six primary sides of the LDEF were analyzed: 36 from tray C-9 (Leading (ram), or east, side), 18 from tray C-3 (Trailing (wake), or west, side), 12 from tray B-12 (north side), 4 from tray D-6 (south side), 3 from tray H-11 (space end), and 6 from tray G-10 (earth end). Residue from manmade debris was identified in craters on all trays (aluminum oxide particle residues were not detectable on the Al/Si substrates). These results were consistent with the IDE impact record which showed highly variable long term microparticle impact flux rates on the west, space, and Earth sides of the LDEF which could not be ascribed to astronomical variability of micrometeorite density. The IDE record also showed episodic bursts of microparticle impacts on the east, north, and south sides of the satellite, denoting passage through orbital debris clouds or rings.

Ground-Based Observation of Mercury's Sodium at Haleakala Observatory in 2013–2017

NASA Astrophysics Data System (ADS)

Kameda, S.; Kagitani, M.

2018-05-01

In this study, daily variation in Mercury's sodium exosphere was observed at the Haleakala Observatory in Hawaii. We confirmed the seasonal variation of the column density of sodium atoms over the dawn side differs from that over the dusk side.

Inter-annual and seasonal trends in cetacean distribution, density and abundance off southern California

NASA Astrophysics Data System (ADS)

Campbell, Gregory S.; Thomas, Len; Whitaker, Katherine; Douglas, Annie B.; Calambokidis, John; Hildebrand, John A.

2015-02-01

Trends in cetacean density and distribution off southern California were assessed through visual line-transect surveys during thirty-seven California Cooperative Oceanic Fisheries Investigations (CalCOFI) cruises from July 2004-November 2013. From sightings of the six most commonly encountered cetacean species, seasonal, annual and overall density estimates were calculated. Blue whales (Balaenoptera musculus), fin whales (Balaenoptera physalus) and humpback whales (Megaptera novaeangliae) were the most frequently sighted baleen whales with overall densities of 0.91/1000 km2 (CV=0.27), 2.73/1000 km2 (CV=0.19), and 1.17/1000 km2 (CV=0.21) respectively. Species specific density estimates, stratified by cruise, were analyzed using a generalized additive model to estimate long-term trends and correct for seasonal imbalances. Variances were estimated using a non-parametric bootstrap with one day of effort as the sampling unit. Blue whales were primarily observed during summer and fall while fin and humpback whales were observed year-round with peaks in density during summer and spring respectively. Short-beaked common dolphins (Delphinus delphis), Pacific white-sided dolphins (Lagenorhynchus obliquidens) and Dall's porpoise (Phocoenoidesdalli) were the most frequently encountered small cetaceans with overall densities of 705.83/1000 km2 (CV=0.22), 51.98/1000 km2 (CV=0.27), and 21.37/1000 km2 (CV=0.19) respectively. Seasonally, short-beaked common dolphins were most abundant in winter whereas Pacific white-sided dolphins and Dall's porpoise were most abundant during spring. There were no significant long-term changes in blue whale, fin whale, humpback whale, short-beaked common dolphin or Dall's porpoise densities while Pacific white-sided dolphins exhibited a significant decrease in density across the ten-year study. The results from this study were fundamentally consistent with earlier studies, but provide greater temporal and seasonal resolution.

Structure of a Reconnection Layer Poleward of the Cusp Under Extreme Density Asymmetry

NASA Astrophysics Data System (ADS)

Muzamil, F. M.; Farrugia, C. J.; Torbert, R. B.; Mozer, F.; Pritchett, P. L.; Scudder, J. D.; Sandholt, P. E.; Russell, C. T.; Denig, W. F.

2013-12-01

We present in situ observations made by the Polar spacecraft of a reconnection layer poleward of the northern cusp. Interplanetary conditions monitored by Wind showed an ICME with a strong (~ 20 nT ) northward pointing field component (clock angle ~ 200) lasting for ~13 hours. Polar traversed the layer several times from the magnetosphere (MSP) and magnetosheath (MSH). It recorded an event characterized by extreme density (over two orders of magnitude) and temperature (about one order of magnitude) asymmetries between the two regimes. By contrast the magnetic field on either side of the reconnection was practically equal (ratio= 0.85) and sheared by 1530. During each crossing of the layer, Polar intercepted sunward-flowing jets reaching up to 500km/s. Supplementing the Polar data by low-altitude, polar orbiting, DMSP observations, we show continued patterns of reverse convection in the northern hemisphere which lasted for as long as the external field was northward pointing. Here, we examine one Polar crossing in detail. The observations show (1) a prominent density dip region lasting for ~18 seconds is detected at the separatrix on the MSP side. (2) A clear, though much less pronounced, density dip at the separatrix on MSH side was also detected. (3) Intense electric field fluctuations reaching up to 60 mV/m mostly in the normal component to MP (Hall E field). (4) The ion bulk outflow jet was strongly biased towards to the MSP side. (5) The Hall, out-of-plane magnetic field has a unipolar structure. We compare our findings with those from 2D PIC simulations of Tanaka et al. (Ann. Geophys. 26, 2008) who also focused on density asymmetry (NMSH/NMSP=10) with no guide field. We find good agreement. In our case, however we find (1) a more intense EN field and (2) the ion bulk ouflow jet being more strongly biased towards the MSP side. An interesting feature of our observations is the presence of a clear structure in the outflow jet bearing similarities to a micro FTEs but does not have a flux rope structure.

Immunohistochemical Evaluation of Androgen Receptor and Nerve Structure Density in Human Prepuce from Patients with Persistent Sexual Side Effects after Finasteride Use for Androgenetic Alopecia

PubMed Central

Di Loreto, Carla; La Marra, Francesco; Mazzon, Giorgio; Belgrano, Emanuele; Trombetta, Carlo; Cauci, Sabina

2014-01-01

Finasteride is an inhibitor of 5-α-reductase used against male androgenetic alopecia (AGA). Reported side effects of finasteride comprise sexual dysfunction including erectile dysfunction, male infertility, and loss of libido. Recently these effects were described as persistent in some subjects. Molecular events inducing persistent adverse sexual symptoms are unexplored. This study was designed as a retrospective case-control study to assess if androgen receptor (AR) and nerve density in foreskin prepuce specimens were associated with persistent sexual side effects including loss of sensitivity in the genital area due to former finasteride use against AGA. Cases were 8 males (aged 29–43 years) reporting sexual side effects including loss of penis sensitivity over 6 months after discontinuation of finasteride who were interviewed and clinically visited. After informed consent they were invited to undergo a small excision of skin from prepuce. Controls were 11 otherwise healthy matched men (aged 23–49 years) who undergone circumcision for phimosis, and who never took finasteride or analogues. Differences in AR expression and nerve density in different portions of dermal prepuce were evaluated in the 2 groups. Density of nuclear AR in stromal and epithelial cells was higher in cases (mean 40.0%, and 80.6% of positive cells, respectively) than controls (mean 23.4%, and 65.0% of positive cells, respectively), P = 0.023 and P = 0.043, respectively. Conversely, percentage of vessel smooth muscle cells positive for AR and density of nerves were similar in the 2 groups. The ratio of AR positive stromal cells % to serum testosterone concentrations was 2-fold higher in cases than in controls (P = 0.001). Our findings revealed that modulation of local AR levels might be implicated in long-term side effects of finasteride use. This provides the first evidence of a molecular objective difference between patients with long-term adverse sexual effects after finasteride use versus drug untreated healthy controls in certain tissues. PMID:24959691

Side-by-side comparisons of evacuated compound parabolic concentrator and flat plate solar collector systems at temperatures of 90 to 100C

NASA Astrophysics Data System (ADS)

Allen, J. W.; Schertz, W. W.; Wantroba, A. S.

1987-03-01

This collector system study is an extension of a previous system study in which Argonne National Laboratory (ANL) compared the performance of three solar energy systems operated side by side for over a year. In the present system study, four solar energy systems were operated side by side for part of a year. Two of the collector systems used commercially available compound parabolic concentrator (CPC) collectors, one used a commercially available flat plate collector, and one used an experimental CPC collector built by The University of Chicago. The collectors were mounted in fixed positions; they did not track the Sun, and their tilt angles were not seasonally adjusted. All of the collector arrays faced south and were tilted at 42 deg with respect to the horizon (to match the 42 deg N latitude at ANL). All four collector systems started each day with their storage temperatures at 90 C. During the day, each system was operated by its own solar controller. At the end of the day, the tanks were mixed and the temperature changes in the tanks were measured. The change in storage energy was calculated from the temperature change, the heat capacity of the storage system, and the pump energy.

The energy density distribution of an ideal gas and Bernoulli’s equations

NASA Astrophysics Data System (ADS)

Santos, Leonardo S. F.

2018-05-01

This work discusses the energy density distribution in an ideal gas and the consequences of Bernoulli’s equation and the corresponding relation for compressible fluids. The aim of this work is to study how Bernoulli’s equation determines the energy flow in a fluid, although Bernoulli’s equation does not describe the energy density itself. The model from molecular dynamic considerations that describes an ideal gas at rest with uniform density is modified to explore the gas in motion with non-uniform density and gravitational effects. The difference between the component of the speed of a particle that is parallel to the gas speed and the gas speed itself is called ‘parallel random speed’. The pressure from the ‘parallel random speed’ is denominated as parallel pressure. The modified model predicts that the energy density is the sum of kinetic and potential gravitational energy densities plus two terms with static and parallel pressures. The application of Bernoulli’s equation and the corresponding relation for compressible fluids in the energy density expression has resulted in two new formulations. For incompressible and compressible gas, the energy density expressions are written as a function of stagnation, static and parallel pressures, without any dependence on kinetic or gravitational potential energy densities. These expressions of the energy density are the main contributions of this work. When the parallel pressure was uniform, the energy density distribution for incompressible approximation and compressible gas did not converge to zero for the limit of null static pressure. This result is rather unusual because the temperature tends to zero for null pressure. When the gas was considered incompressible and the parallel pressure was equal to static pressure, the energy density maintained this unusual behaviour with small pressures. If the parallel pressure was equal to static pressure, the energy density converged to zero for the limit of the null pressure only if the gas was compressible. Only the last situation describes an intuitive behaviour for an ideal gas.

Bone mineral density in relation to efficacy and side effects of budesonide and prednisolone in Crohn's disease.

PubMed

Schoon, Erik J; Bollani, Simona; Mills, Peter R; Israeli, Eran; Felsenberg, Dieter; Ljunghall, Sverker; Persson, Tore; Haptén-White, Louise; Graffner, Hans; Bianchi Porro, Gabriele; Vatn, Morten; Stockbrügger, Reinhold W

2005-02-01

Osteoporosis frequently occurs in Crohn's disease, often because of corticosteroids. Budesonide as controlled release capsules is a locally acting corticosteroid with low systemic bioavailability. We investigated its effects on bone compared with prednisolone. In 34 international centers, 272 patients with Crohn's disease involving ileum and/or colon ascendens were randomized to once daily treatment with budesonide or prednisolone for 2 years at doses adapted to disease activity. One hundred eighty-one corticosteroid-free patients had active disease (98 had never received corticosteroids, corticosteroid naive; 83 had received corticosteroids previously, corticosteroid exposed), and 90 had quiescent disease, receiving long-term low doses of corticosteroids, corticosteroid-dependent; in 1 patient, no efficacy data were obtained. Bone mineral density and fractures were assessed in a double-blinded fashion; disease activity, side effects, and quality of life were monitored. Neither the corticosteroid-free nor the corticosteroid-dependent patients treated with budesonide differed significantly in bone mineral density from those receiving prednisolone. However, corticosteroid-naive patients receiving budesonide had smaller reductions in bone mineral density than those on prednisolone (mean, -1.04% vs -3.84%; P = .0084). Treatment-emergent corticosteroid side effects were less frequent with budesonide. Efficacy was similar in both groups. Treatment with budesonide is associated with better preserved bone mass compared with prednisolone in only the corticosteroid-naive patients with active ileocecal Crohn's disease. In both the corticosteroid-free and corticosteroid-dependent groups, budesonide and prednisolone were equally effective for up to 2 years, but budesonide caused fewer corticosteroid side effects.

Electronic energy density in chemical reaction systems

NASA Astrophysics Data System (ADS)

Tachibana, Akitomo

2001-08-01

The energy of chemical reaction is visualized in real space using the electronic energy density nE(r⃗) associated with the electron density n(r⃗). The electronic energy density nE(r⃗) is decomposed into the kinetic energy density nT(r⃗), the external potential energy density nV(r⃗), and the interelectron potential energy density nW(r⃗). Using the electronic energy density nE(r⃗) we can pick up any point in a chemical reaction system and find how the electronic energy E is assigned to the selected point. We can then integrate the electronic energy density nE(r⃗) in any region R surrounding the point and find out the regional electronic energy ER to the global E. The kinetic energy density nT(r⃗) is used to identify the intrinsic shape of the reactants, the electronic transition state, and the reaction products along the course of the chemical reaction coordinate. The intrinsic shape is identified with the electronic interface S that discriminates the region RD of the electronic drop from the region RA of the electronic atmosphere in the density distribution of the electron gas. If the R spans the whole space, then the integral gives the total E. The regional electronic energy ER in thermodynamic ensemble is realized in electrochemistry as the intrinsic Volta electric potential φR and the intrinsic Herring-Nichols work function ΦR. We have picked up first a hydrogen-like atom for which we have analytical exact expressions of the relativistic kinetic energy density nTM(r⃗) and its nonrelativistic version nT(r⃗). These expressions are valid for any excited bound states as well as the ground state. Second, we have selected the following five reaction systems and show the figures of the nT(r⃗) as well as the other energy densities along the intrinsic reaction coordinates: a protonation reaction to He, addition reactions of HF to C2H4 and C2H2, hydrogen abstraction reactions of NH3+ from HF and NH3. Valence electrons possess their unique delocalized drop region remote from those heavily localized drop regions adhered to core electrons. The kinetic energy density nT(r⃗) and the tension density τ⃗S(r⃗) can vividly demonstrate the formation of the chemical bond. Various basic chemical concepts in these chemical reaction systems have been clearly visualized in real three-dimensional space.

Measurements of proton energy spectra using a radiochromic film stack

NASA Astrophysics Data System (ADS)

Filkins, T. M.; Steidle, Jessica; Ellison, D. M.; Steidle, Jeffrey; Freeman, C. G.; Padalino, S. J.; Fiksel, G.; Regan, S. P.; Sangster, T. C.

2014-10-01

The energy spectrum of protons accelerated from the rear-side of a thin foil illuminated with ultra-intense laser light from the OMEGA EP laser system at the University of Rochester's Laboratory for Laser Energetics (LLE) was measured using a stack of radiochromic film (RCF). The film stack consisted of four layers of Gafchromic HD-V2 film and four layers of Gafchromic MD-V2-55 film. Aluminum foils of various thicknesses were placed between each piece of RCF in the stack. This arrangement allowed protons with energies of 30 MeV to reach the back layer of RCF in the stack. The stack was placed in the detector plane of a Thomson parabola ion energy (TPIE) spectrometer. Each piece of film in the stack was scanned using a commercially available flat-bed scanner (Epson 10000XL). The resulting optical density was converted into proton fluence using an absolute calibration of the RCF obtained at the SUNY Geneseo 1.7 MV Pelletron accelerator laboratory. In these calibration measurements, the sensitivity of the radiochromic film was measured using monoenergetic protons produced by the accelerator. Details of the analysis procedure and the resulting proton energy spectra will be presented. Funded in part by a grant from the DOE through the Laboratory for Laser Energetics.

Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino-acid side chains in water. V. Like-charged side chains.

PubMed

Makowski, Mariusz; Liwo, Adam; Sobolewski, Emil; Scheraga, Harold A

2011-05-19

A new model of side-chain-side-chain interactions for charged side-chains of amino acids, to be used in the UNRES force-field, has been developed, in which a side chain consists of a nonpolar and a charged site. The interaction energy between the nonpolar sites is composed of a Gay-Berne and a cavity term; the interaction energy between the charged sites consists of a Lennard-Jones term, a Coulombic term, a generalized-Born term, and a cavity term, while the interaction energy between the nonpolar and charged sites is composed of a Gay-Berne and a polarization term. We parametrized the energy function for the models of all six pairs of natural like-charged amino-acid side chains, namely propionate-propionate (for the aspartic acid-aspartic acid pair), butyrate-butyrate (for the glutamic acid-glutamic acid pair), propionate-butyrate (for the aspartic acid-glutamic acid pair), pentylamine cation-pentylamine cation (for the lysine-lysine pair), 1-butylguanidine cation-1-butylguanidine cation (for the arginine-arginine pair), and pentylamine cation-1-butylguanidine cation (for the lysine-arginine pair). By using umbrella-sampling molecular dynamics simulations in explicit TIP3P water, we determined the potentials of mean force of the above-mentioned pairs as functions of distance and orientation and fitted analytical expressions to them. The positions and depths of the contact minima and the positions and heights of the desolvation maxima, including their dependence on the orientation of the molecules were well represented by analytical expressions for all systems. The values of the parameters of all the energy components are physically reasonable, which justifies use of such potentials in coarse-grain protein-folding simulations. © 2011 American Chemical Society

Quantum chemical studies of redox properties and conformational changes of a four-center iron CO2 reduction electrocatalyst† †Electronic supplementary information (ESI) available: XYZ coordinates of energy minimized and transition state structures reported in this paper, as well as wavefunction analyses of CO dissociation from 12–. See DOI: 10.1039/c7sc04342b

PubMed Central

Jang, Hyesu; Qiu, Yudong; Hutchings, Marshall E.; Nguyen, Minh; Berben, Louise A.

2018-01-01

The CO2 reduction electrocatalyst [Fe4N(CO)12]– (abbrev. 1–) reduces CO2 to HCO2– in a two-electron, one-proton catalytic cycle. Here, we employ ab initio calculations to estimate the first two redox potentials of 1– and explore the pathway of a side reaction involving CO dissociation from 13–. Using the BP86 density functional approximation, the redox potentials were computed with a root mean squared error of 0.15 V with respect to experimental data. High temperature Born–Oppenheimer molecular dynamics was employed to discover a reaction pathway of CO dissociation from 13– with a reaction energy of +10.6 kcal mol–1 and an activation energy of 18.8 kcal mol–1; including harmonic free energy terms, this yields ΔGsep = 1.4 kcal mol–1 for fully separated species and ΔG‡ = +17.4 kcal mol–1, indicating CO dissociation is energetically accessible at ambient conditions. The analogous dissociation pathway from 12– has a reaction energy of 22.1 kcal mol–1 and an activation energy of 22.4 kcal mol–1 (ΔGsep = 12.8 kcal mol–1, ΔG‡ = +18.1 kcal mol–1). Our computed harmonic vibrational analysis of [Fe4N(CO)11]3– or 23– reveals a distinct CO-stretching peak red-shifted from the main CO-stretching band, pointing to a possible vibrational signature of dissociation. Multi-reference CASSCF calculations are used to check the assumptions of the density functional approximations that were used to obtain the majority of the results. PMID:29732050

Dual optical mechanical position tracker

NASA Astrophysics Data System (ADS)

Everett, S. L., Jr.

1985-06-01

This patent application describes an apparatus for retaining control of moving carriage impact dot matrix print heads when subjected to strong external forces such as shock and/or vibration. Position and direction of carriage movement is provided by a photo emitter-sensor assembly and a slotted timing wheel or disc having a plurality of equally spaced slots whose slot width is equal to the slot separation. The slot width is sufficient to frame a pair of side-by-side emitters which operate in conjunction with a pair of side-by-side sensors on the other side of the timing wheel. The order or sequence in which the sensors receive photo energy from their respective emitters indicates the direction of rotation of the timing wheel while simultaneous reception of photo energy by the side-by-side sensors provides an indication of valid rest position of the carriage drive motor.

Dietary energy density: Applying behavioural science to weight management.

PubMed

Rolls, B J

2017-09-01

Studies conducted by behavioural scientists show that energy density (kcal/g) provides effective guidance for healthy food choices to control intake and promote satiety. Energy density depends upon a number of dietary components, especially water (0 kcal/g) and fat (9 kcal/g). Increasing the proportion of water or water-rich ingredients, such as vegetables or fruit, lowers a food's energy density. A number of studies show that when the energy density of the diet is reduced, both adults and children spontaneously decrease their ad libitum energy intake. Other studies show that consuming a large volume of a low-energy-dense food such as soup, salad, or fruit as a first course preload can enhance satiety and reduce overall energy intake at a meal. Current evidence suggests that energy density influences intake through a complex interplay of cognitive, sensory, gastrointestinal, hormonal and neural influences. Other studies that focus on practical applications show how the strategic incorporation of foods lower in energy density into the diet allows people to eat satisfying portions while improving dietary patterns. This review discusses studies that have led to greater understanding of the importance of energy density for food intake regulation and weight management.

Propositional density and cognitive function in later life: findings from the Precursors Study.

PubMed

Engelman, Michal; Agree, Emily M; Meoni, Lucy A; Klag, Michael J

2010-11-01

We used longitudinal data from the Johns Hopkins Precursors Study to test the hypothesis that written propositional density measured early in life is lower for people who develop dementia categorized as Alzheimer's disease (AD). This association was reported in 1996 for the Nun Study, and the Precursors Study offered an unprecedented chance to reexamine it among respondents with different gender, education, and occupation profiles. Eighteen individuals classified as AD patients (average age at diagnosis: 74) were assigned 2 sex-and-age matched controls, and propositional density in medical school admission essays (average age at writing: 22) was assessed via Computerized Propositional Idea Density Rater 3 linguistic analysis software. Adjusted odds ratios (ORs) for the matched case-control study were calculated using conditional (fixed-effects) logistic regression. Mean propositional density is lower for cases than for controls (4.70 vs. 4.99 propositions per 10 words, 1-sided p = .01). Higher propositional density substantially lowers the odds of AD (OR = 0.16, 95% confidence interval = 0.03-0.90, 1-sided p = .02). Propositional density scores in writing samples from early adulthood appear to predict AD in later life for men as well as women. Studies of cognition across the life course might beneficially incorporate propositional density as a potential marker of cognitive reserve.

Influence of stocking density on growth, body composition and energy budget of Atlantic salmon Salmo salar L. in recirculating aquaculture systems

NASA Astrophysics Data System (ADS)

Liu, Baoliang; Liu, Ying; Liu, Ziyi; Qiu, Denggao; Sun, Guoxiang; Li, Xian

2014-09-01

Atlantic salmon Salmo salar were reared at four stocking densities—high density D 1 (final density ˜39 kg/m3), medium densities D 2 (˜29 kg/m3) and D 3 (˜19 kg/m3), and low density D 4 (˜12 kg/m3)—for 40 days to investigate the effect of stocking density on their growth performance, body composition and energy budgets. Stocking density did not significantly affect specific growth rate in terms of weight (SGRw) but did affect specific growth rate in terms of energy (SGRe). Stocking density significantly influenced the ration level (RLw and RLe), feed conversion ratio (FCRw and FCRe) and apparent digestibility rate (ADR). Ration level and FCRw tended to increase with increasing density. Fish at the highest density D 1 and lowest density D 4 showed lower FCRe and higher ADR than at medium densities. Stocking density significantly affected protein and energy contents of the body but did not affect its moisture, lipid, or ash contents. The expenditure of energy for metabolism in the low-density and high-density groups was lower than that in the medium-density groups. Stocking density affected energy utilization from the feces but had no effect on excretion rate. The greater energy allocation to growth at high density and low density may be attributed to reduced metabolic rate and increased apparent digestibility rate. These findings provide information that will assist selection of suitable stocking densities in the Atlantic-salmon-farming industry.

Energy drink and energy shot use in the military.

PubMed

Stephens, Mark B; Attipoe, Selasi; Jones, Donnamaria; Ledford, Christy J W; Deuster, Patricia A

2014-10-01

Use of energy drinks and energy shots among military personnel is controversial. High amounts of caffeine (the primary active ingredient in these products) may impact performance of military duties. The impact of caffeine overconsumption and potential subsequent side effects that might be experienced by service members with unique roles and responsibilities is a concern. Reported here are the prevalence of use, reasons for use, and side effects associated with consumption of energy drinks and energy shots among several populations of active duty personnel in the US military. A snowball survey was sent to over 10,000 active duty personnel. A total of 586 (∼6% response rate) individuals completed a 30-item electronic survey. Over half of respondents (53%) reported consuming an energy drink at least once in the past 30 days. One in five (19%) reported energy shot consumption in the prior 30 days. One in five (19%) also reported consuming an energy drink in combination with an alcoholic beverage. Age and gender were significantly associated with energy drink consumption. Young male respondents (18-29 years) reported the highest use of both energy drinks and energy shots. Among those reporting energy drink and energy shot use, the most common reasons for consumption were to improve mental alertness (61%) and to improve mental (29%) and physical (20%) endurance. Nearly two-thirds (65%) of users self-reported at least one side effect. The most commonly reported side effects included increased pulse rate/palpitations, restlessness, and difficulty sleeping. Use of energy products among military personnel is common and has the potential to impact warrior health and military readiness. © 2014 International Life Sciences Institute.

Longitudinal variation in lateral trapping of fine sediment in tidal estuaries: observations and a 3D exploratory model

NASA Astrophysics Data System (ADS)

Chen, Wei; de Swart, Huib E.

2018-03-01

This study investigates the longitudinal variation of lateral entrapment of suspended sediment, as is observed in some tidal estuaries. In particular, field data from the Yangtze Estuary are analysed, which reveal that in one cross-section, two maxima of suspended sediment concentration (SSC) occur close to the south and north sides, while in a cross-section 2 km down-estuary, only one SSC maximum on the south side is present. This pattern is found during both spring tide and neap tide, which are characterised by different intensities of turbulence. To understand longitudinal variation in lateral trapping of sediment, results of a new three-dimensional exploratory model are analysed. The hydrodynamic part contains residual flow due to fresh water input, density gradients and Coriolis force and due to channel curvature-induced leakage. Moreover, the model includes a spatially varying eddy viscosity that accounts for variation of intensity of turbulence over the spring-neap cycle. By imposing morphodynamic equilibrium, the two-dimensional distribution of sediment in the domain is obtained analytically by a novel procedure. Results reveal that the occurrence of the SSC maxima near the south side of both cross-sections is due to sediment entrapment by lateral density gradients, while the second SSC maximum near the north side of the first cross-section is by sediment transport due to curvature-induced leakage. Coriolis deflection of longitudinal flow also contributes the trapping of sediment near the north side. This mechanism is important in the upper estuary, where the flow due to lateral density gradients is weak.

Dark sequential Z ' portal: Collider and direct detection experiments

NASA Astrophysics Data System (ADS)

Arcadi, Giorgio; Campos, Miguel D.; Lindner, Manfred; Masiero, Antonio; Queiroz, Farinaldo S.

2018-02-01

We revisit the status of a Majorana fermion as a dark matter candidate when a sequential Z' gauge boson dictates the dark matter phenomenology. Direct dark matter detection signatures rise from dark matter-nucleus scatterings at bubble chamber and liquid xenon detectors, and from the flux of neutrinos from the Sun measured by the IceCube experiment, which is governed by the spin-dependent dark matter-nucleus scattering. On the collider side, LHC searches for dilepton and monojet + missing energy signals play an important role. The relic density and perturbativity requirements are also addressed. By exploiting the dark matter complementarity we outline the region of parameter space where one can successfully have a Majorana dark matter particle in light of current and planned experimental sensitivities.

Nature of microscopic heat carriers in nanoporous silicon

NASA Astrophysics Data System (ADS)

Antidormi, Aleandro; Cartoixà, Xavier; Colombo, Luciano

2018-05-01

We performed a systematic analysis of the vibrational modes in nanoporous silicon for different values of porosity, separating them into extended modes (diffusons and propagons) and localized vibrations (locons). By calculating the density of states, the participation ratio, and the systems' dispersion curves, the spatial character of each mode as well as the effect of porosity on the thermal conductivity have been investigated. An increase of porosity is shown to promote the existence of increasingly localized modes on one side, and the progressive transformation of propagons to diffusons on the other. Finally, we provide evidence of the sizable contribution of locons to thermal transport found in large porosity samples and discuss the mechanism of energy transfer in terms of mode-mode autocorrelations and cross-correlations.

Carbon dioxide is tightly bound in the [Co(Pyridine)(CO2)]- anionic complex

NASA Astrophysics Data System (ADS)

Graham, Jacob D.; Buytendyk, Allyson M.; Zhang, Xinxing; Kim, Seong K.; Bowen, Kit H.

2015-11-01

The [Co(Pyridine)(CO2)]- anionic complex was studied through the combination of photoelectron spectroscopy and density functional theory calculations. This complex was envisioned as a primitive model system for studying CO2 binding to negatively charged sites in metal organic frameworks. The vertical detachment energy (VDE) measured via the photoelectron spectrum is 2.7 eV. Our calculations imply a structure for [Co(Pyridine)(CO2)]- in which a central cobalt atom is bound to pyridine and CO2 moieties on either sides. This structure was validated by acceptable agreement between the calculated and measured VDE values. Based on our calculations, we found CO2 to be bound within the anionic complex by 1.4 eV.

Carbon dioxide is tightly bound in the [Co(Pyridine)(CO2)](-) anionic complex.

PubMed

Graham, Jacob D; Buytendyk, Allyson M; Zhang, Xinxing; Kim, Seong K; Bowen, Kit H

2015-11-14

The [Co(Pyridine)(CO2)](-) anionic complex was studied through the combination of photoelectron spectroscopy and density functional theory calculations. This complex was envisioned as a primitive model system for studying CO2 binding to negatively charged sites in metal organic frameworks. The vertical detachment energy (VDE) measured via the photoelectron spectrum is 2.7 eV. Our calculations imply a structure for [Co(Pyridine)(CO2)](-) in which a central cobalt atom is bound to pyridine and CO2 moieties on either sides. This structure was validated by acceptable agreement between the calculated and measured VDE values. Based on our calculations, we found CO2 to be bound within the anionic complex by 1.4 eV.

Improved packing of protein side chains with parallel ant colonies

PubMed Central

2014-01-01

Introduction The accurate packing of protein side chains is important for many computational biology problems, such as ab initio protein structure prediction, homology modelling, and protein design and ligand docking applications. Many of existing solutions are modelled as a computational optimisation problem. As well as the design of search algorithms, most solutions suffer from an inaccurate energy function for judging whether a prediction is good or bad. Even if the search has found the lowest energy, there is no certainty of obtaining the protein structures with correct side chains. Methods We present a side-chain modelling method, pacoPacker, which uses a parallel ant colony optimisation strategy based on sharing a single pheromone matrix. This parallel approach combines different sources of energy functions and generates protein side-chain conformations with the lowest energies jointly determined by the various energy functions. We further optimised the selected rotamers to construct subrotamer by rotamer minimisation, which reasonably improved the discreteness of the rotamer library. Results We focused on improving the accuracy of side-chain conformation prediction. For a testing set of 442 proteins, 87.19% of X1 and 77.11% of X12 angles were predicted correctly within 40° of the X-ray positions. We compared the accuracy of pacoPacker with state-of-the-art methods, such as CIS-RR and SCWRL4. We analysed the results from different perspectives, in terms of protein chain and individual residues. In this comprehensive benchmark testing, 51.5% of proteins within a length of 400 amino acids predicted by pacoPacker were superior to the results of CIS-RR and SCWRL4 simultaneously. Finally, we also showed the advantage of using the subrotamers strategy. All results confirmed that our parallel approach is competitive to state-of-the-art solutions for packing side chains. Conclusions This parallel approach combines various sources of searching intelligence and energy functions to pack protein side chains. It provides a frame-work for combining different inaccuracy/usefulness objective functions by designing parallel heuristic search algorithms. PMID:25474164

A hybrid electrochemical device based on a synergetic inner combination of Li ion battery and Li ion capacitor for energy storage.

PubMed

Zheng, Jun-Sheng; Zhang, Lei; Shellikeri, Annadanesh; Cao, Wanjun; Wu, Qiang; Zheng, Jim P

2017-02-07

Li ion battery (LIB) and electrochemical capacitor (EC) are considered as the most widely used energy storage systems (ESSs) because they can produce a high energy density or a high power density, but it is a huge challenge to achieve both the demands of a high energy density as well as a high power density on their own. A new hybrid Li ion capacitor (HyLIC), which combines the advantages of LIB and Li ion capacitor (LIC), is proposed. This device can successfully realize a potential match between LIB and LIC and can avoid the excessive depletion of electrolyte during the charge process. The galvanostatic charge-discharge cycling tests reveal that at low current, the HyLIC exhibits a high energy density, while at high current, it demonstrates a high power density. Ragone plot confirms that this device can make a synergetic balance between energy and power and achieve a highest energy density in the power density range of 80 to 300 W kg -1 . The cycle life test proves that HyLIC exhibits a good cycle life and an excellent coulombic efficiency. The present study shows that HyLIC, which is capable of achieving a high energy density, a long cycle life and an excellent power density, has the potential to achieve the winning combination of a high energy and power density.

A hybrid electrochemical device based on a synergetic inner combination of Li ion battery and Li ion capacitor for energy storage

PubMed Central

Zheng, Jun-Sheng; Zhang, Lei; Shellikeri, Annadanesh; Cao, Wanjun; Wu, Qiang; Zheng, Jim P.

2017-01-01

Li ion battery (LIB) and electrochemical capacitor (EC) are considered as the most widely used energy storage systems (ESSs) because they can produce a high energy density or a high power density, but it is a huge challenge to achieve both the demands of a high energy density as well as a high power density on their own. A new hybrid Li ion capacitor (HyLIC), which combines the advantages of LIB and Li ion capacitor (LIC), is proposed. This device can successfully realize a potential match between LIB and LIC and can avoid the excessive depletion of electrolyte during the charge process. The galvanostatic charge-discharge cycling tests reveal that at low current, the HyLIC exhibits a high energy density, while at high current, it demonstrates a high power density. Ragone plot confirms that this device can make a synergetic balance between energy and power and achieve a highest energy density in the power density range of 80 to 300 W kg−1. The cycle life test proves that HyLIC exhibits a good cycle life and an excellent coulombic efficiency. The present study shows that HyLIC, which is capable of achieving a high energy density, a long cycle life and an excellent power density, has the potential to achieve the winning combination of a high energy and power density. PMID:28169329

Density Functional Study of Stacking Structures and Electronic Behaviors of AnE-PV Copolymer.

PubMed

Dong, Chuan-Ding; Beenken, Wichard J D

2016-10-10

In this work, we report an in-depth investigation on the π-stacking and interdigitating structures of poly(p-anthracene-ethynylene)-alt-poly(p-phenylene-vinylene) copolymer with octyl and ethyl-hexyl side chains and the resulting electronic band structures using density functional theory calculations. We found that in the π-stacking direction, the preferred stacking structure, determined by the steric effect of the branched ethyl-hexyl side chains, is featured by the anthracene-ethynylene units stacking on the phenylene-vinylene units of the neighboring chains and vice versa. This stacking structure, combined with the interdigitating structure where the branched side chains of the laterally neighboring chains are isolated, defines the energetically favorable structure of the ordered copolymer phase, which provides a good compromise between light absorption and charge-carrier transport.

Precise Side-Chain Engineering of Thienylenevinylene-Benzotriazole-Based Conjugated Polymers with Coplanar Backbone for Organic Field Effect Transistors and CMOS-like Inverters.

PubMed

Lee, Min-Hye; Kim, Juhwan; Kang, Minji; Kim, Jihong; Kang, Boseok; Hwang, Hansu; Cho, Kilwon; Kim, Dong-Yu

2017-01-25

Two donor-acceptor (D-A) alternating conjugated polymers based on thienylenevinylene-benzotriazole (TV-BTz), PTV6B with a linear side chain and PTVEhB with a branched side chain, were synthesized and characterized for organic field effect transistors (OFETs) and complementary metal-oxide-semiconductor (CMOS)-like inverters. According to density functional theory (DFT), polymers based on TV-BTz exhibit a coplanar and rigid structure with no significant twists, which could cause to an increase in charge-carrier mobility in OFETs. Alternating alkyl side chains of the polymers impacted neither the band gap nor the energy level. However, it significantly affected the morphology and crystallinity when the polymer films were thermally annealed. To investigate the effect of thermal annealing on the morphology and crystallinity, we characterized the polymer films using atomic force microscopy (AFM) and 2D-grazing incidence X-ray diffraction (2D-GIWAXD). Fibrillary morphologies with larger domains and increased crystallinity were observed in the polymer films after thermal annealing. These polymers exhibited improved charge-carrier mobilities in annealed films at 200 °C and demonstrated optimal OFET device performance with p-type transport characteristics with charge-carrier mobilities of 1.51 cm 2 /(V s) (PTV6B) and 2.58 cm 2 /(V s) (PTVEhB). Furthermore, CMOS-like inorganic (ZnO)-organic (PTVEhB) hybrid bilayer inverter showed that the inverting voltage (V inv ) was positioned near the ideal switching point at half (1/2) of supplied voltage (V DD ) due to fairly balanced p- and n-channels.

Dietary energy source and density modulate the expression of immunologic stress in chicks.

PubMed

Benson, B N; Calvert, C C; Roura, E; Klasing, K C

1993-10-01

To determine how dietary energy level and source influence feed intake, growth and energy partitioning drug immunologic stress, growing chicks were fed diets based on cornstarch and casein with varying energy densities and injected every other day for 6 d with either saline (control), Salmonella typhimurium lipopolysaccharide or heat-killed Staphylococcus aureus. Salmonella typhimurium lipopolysaccharide decreased growth and feed consumption at low energy densities. When the dietary energy density was increased above 13.4 kJ/g using cornstarch, but not corn oil, the growth depressing effect of immunogens was eliminated. Immunologically stressed chicks had a greater proportion of gain in visceral organs and less in the carcass, regardless of the nutrient density of the diet. Immunologic stress decreased intake of metabolizable energy of chicks fed a diet with low nutrient density and increased it for those fed a diet with high nutrient density. Chicks injected with S. typhimurium lipopolysaccharide lost more energy as heat than controls when differences in metabolizable energy intakes were accounted for and modified their preference between two diets differing in metabolizable energy density and fat content as a result of the challenge. Control chicks selected between the 11.7 and 14.2 kJ/g diets to obtain an energy density of 13.2 kJ/g compared with 12.5 kJ/g in the S. typhimurium lipopolysaccharide-challenged chicks. The S. typhimurium lipopolysaccharide-challenged chicks consumed similar amounts of the low energy diet but decreased intake of the high energy diet.

Existing Whole-House Solutions Case Study: Deep Energy Retrofit of 1910 House, Portland, Oregon

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

none,

2011-12-01

This case study lists project information, cost and energy efficiency performance data, energy efficiency measures and lessons learned for a 100-year-old home in Portland, Oregon, audited by Pacific Northwest National Laboratory for a deep energy retrofit. New HVAC and extensive insulation upgrades including rigid XPS and new siding over the old lead painted siding, and EPS on the basement walls and in cathedral ceiling helped bring HERS down to 68.

Methodology for the comparative assessment of the Satellite Power System (SPS) and alternative technologies

NASA Technical Reports Server (NTRS)

Wolsko, T.; Buehring, W.; Cirillo, R.; Gasper, J.; Habegger, L.; Hub, K.; Newsom, D.; Samsa, M.; Stenehjem, E.; Whitfield, R.

1980-01-01

The energy systems concerned are the satellite power system, several coal technologies, geothermal energy, fission, fusion, terrestrial solar systems, and ocean thermal energy conversion. Guidelines are suggested for the characterization of these systems, side-by-side analysis, alternative futures analysis, and integration and aggregation of data. A description of the methods for assessing the technical, economic, environmental, societal, and institutional issues surrounding the development of the selected energy technologies is presented.

Modeling of coupling mechanism of wireless power transfer system and vibration phenomenon of receiver-coil in three-coil system

NASA Astrophysics Data System (ADS)

Liu, Suqi; Tan, Jianping; Wen, Xue

2017-11-01

Wireless power transfer (WPT) via coupled magnetic resonances has become a focus recently, but the mechanisms responsible for such work are uncertain. We found that WPT system is a self-organization system by utilizing self-organization theory to judge. Firstly, the circuit model was established and transfer characteristic of a system was researched by utilizing circuit theories. Thus, with the introduction of entropy variable S, the energy equation of state can be established from the energy of the transmitter side and the energy of the receiver side. According to the energy equation of state, this paper obtains two equations when the reactance of the transmitter side and the receiver side equate to zero respectively. The vibration phenomenon of the receiver-coil in a three-coil WPT system was predicted and explained. Our findings illuminate the unusual self-organization in the WPT system and explain the vibration phenomenon of the receiver-coil in a three-coil WPT system.

Unconventional High Density Vertically Aligned Conducting Polymer

DTIC Science & Technology

2014-08-21

DISTRIBUTION/AVAILABILITY STATEMENT Unlimited 13. SUPPLEMENTARY NOTES 14. ABSTRACT Supercapacitors are promising energy storage devices due to their higher...order to meet the demands of a wide range of energy technologies, supercapacitors with higher energy and power densities are required. Although many past...applications. Supercapacitors are promising energy storage devices due to their higher energy density than dielectric capacitors and higher power density and

The effect of the amino-acid side chains on the energy profiles for ion transport in the gramicidin A channel.

PubMed

Etchebest, C; Pullman, A

1985-02-01

Computations on the energy profiles for Na+ in the gramicidin A (GA) channel have been extended by introducing the effect, previously neglected, of the amino acid side chains of GA, fixed in their most stable conformations. The calculations have been performed in two approximations: 1) with the ethanolamine tail fixed in its most stable conformation, 2) with the tail allowed to optimize its conformation upon the progression of the ion. In both approximations the overall shape of the energy profile is very similar to that obtained in the absence of the side chains. One observes, however, a general lowering of the profile upon the adjunction of the side chains. The analysis of the factors responsible for this energy lowering indicates that it is due essentially to the electrostatic and polarisation components of the interaction which interplay differently, however, in the different parts of the channel. A particular role is attributed in this respect to the tryptophan residues of GA. The role of the 4 tryptophans present, Trp 15, 13, 11 and 9, is individualized by stripping of one of them at a time. The strongest effect on the energy deepening is due to Trp 13 and is particularly prominent in the entrance zone at 14.5A from the center of the channel. The result indicates the possibility of investigating theoretically the effect on the energy profiles of the substitution of the "natural" side chain by others.

Succinimide Formation from an NGR-Containing Cyclic Peptide: Computational Evidence for Catalytic Roles of Phosphate Buffer and the Arginine Side Chain.

PubMed

Kirikoshi, Ryota; Manabe, Noriyoshi; Takahashi, Ohgi

2017-02-16

The Asn-Gly-Arg (NGR) motif and its deamidation product iso Asp-Gly-Arg ( iso DGR) have recently attracted considerable attention as tumor-targeting ligands. Because an NGR-containing peptide and the corresponding iso DGR-containing peptide target different receptors, the spontaneous NGR deamidation can be used in dual targeting strategies. It is well known that the Asn deamidation proceeds via a succinimide derivative. In the present study, we computationally investigated the mechanism of succinimide formation from a cyclic peptide, c[CH₂CO-NGRC]-NH₂, which has recently been shown to undergo rapid deamidation in a phosphate buffer. An H₂PO₄ - ion was explicitly included in the calculations. We employed the density functional theory using the B3LYP functional. While geometry optimizations were performed in the gas phase, hydration Gibbs energies were calculated by the SM8 (solvation model 8) continuum model. We have found a pathway leading to the five-membered ring tetrahedral intermediate in which both the H₂PO₄ - ion and the Arg side chain act as catalyst. This intermediate, once protonated at the NH₂ group on the five-membered ring, was shown to easily undergo NH₃ elimination leading to the succinimide formation. This study is the first to propose a possible catalytic role for the Arg side chain in the NGR deamidation.

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

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

Yan, Fangyong; Lartey, Michael; Damodaran, Krishnan

2013-01-01

Ionic liquids are an emerging class of materials with applications in a variety of fields. Steady progress has been made in the creation of ionic liquids tailored to specific applications. However, the understanding of the underlying structure–property relationships has been slower to develop. As a step in the effort to alleviate this deficiency, the influence of side groups on ionic liquid properties has been studied through an integrated approach utilizing synthesis, experimental determination of properties, and simulation techniques. To achieve this goal, a classical force field in the framework of OPLS/Amber force fields has been developed to predict ionic liquidmore » properties accurately. Cu(I)-catalyzed click chemistry was employed to synthesize triazolium-based ionic liquids with diverse side groups. Values of densities were predicted within 3% of experimental values, whereas self-diffusion coefficients were underestimated by about an order of magnitude though the trends were in excellent agreement, the activation energy calculated in simulation correlates well with experimental values. The predicted Henry coefficient for CO{sub 2} solubility reproduced the experimentally observed trends. This study highlights the importance of integrating experimental and computational approaches in property prediction and materials development, which is not only useful in the development of ionic liquids for CO{sub 2} capture but has application in many technological fields.« less

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

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

Yan, Fangyong; Lartey, Michael; Damodaran, Krishnan

Ionic liquids are an emerging class of materials with applications in a variety of fields. Steady progress has been made in the creation of ionic liquids tailored to specific applications. However, the understanding of the underlying structure–property relationships has been slower to develop. As a step in the effort to alleviate this deficiency, the influence of side groups on ionic liquid properties has been studied through an integrated approach utilizing synthesis, experimental determination of properties, and simulation techniques. To achieve this goal, a classical force field in the framework of OPLS/Amber force fields has been developed to predict ionic liquidmore » properties accurately. Cu(I)-catalyzed click chemistry was employed to synthesize triazolium-based ionic liquids with diverse side groups. Values of densities were predicted within 3% of experimental values, whereas self-diffusion coefficients were underestimated by about an order of magnitude though the trends were in excellent agreement, the activation energy calculated in simulation correlates well with experimental values. The predicted Henry coefficient for CO{sub 2} solubility reproduced the experimentally observed trends. This study highlights the importance of integrating experimental and computational approaches in property prediction and materials development, which is not only useful in the development of ionic liquids for CO{sub 2} capture but has application in many technological fields.« less

Effects of doubling the portion size of fruit and vegetable side dishes on children's intake at a meal.

PubMed

Kral, Tanja V E; Kabay, April C; Roe, Liane S; Rolls, Barbara J

2010-03-01

Increasing the portion size of energy-dense entrées has been shown to increase children's energy intake during a meal. It remains to be investigated whether serving larger portions to children can be used to promote intake of more healthful foods, such as fruits and vegetables (F&V). The aim of the present study was to examine the effects of increasing the portion size of F&V side dishes on children's intake. Forty-three children (22 boys, 21 girls), aged 5-6 years, were served dinner once a week for 2 weeks. Each dinner consisted of pasta with tomato sauce, three F&V side dishes (broccoli, carrots, and applesauce), and milk. The portion size of the F&V was doubled between experimental conditions whereas the size of the pasta remained constant. Doubling the portion size of the side dishes resulted in a 43% increase in children's intake of the fruit side dish (P = 0.001), but did not affect children's intake of the two vegetable side dishes (P > 0.60). Further, when the portion size of F&V side dishes was doubled, children ate significantly less of the pasta (P = 0.04). The difference in meal energy intake between portion size conditions (19.5 +/- 16.3 kcal) was not significant (P = 0.24). Although more studies are needed to understand whether increases in portion size can influence vegetable intake, children did eat more in response to a large quantity of a preferred low energy-dense fruit side dish at meals. Thus variations in portion size can be used strategically to help children achieve the recommended intake of fruits.

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

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

Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Bannwarth, Christoph

2016-08-07

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the wellmore » established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first benchmarked for vertical excitation energies of open- and closed-shell systems in comparison to other semi-empirical methods and applied to exemplary problems in electronic spectroscopy. As side products of the development, a robust and efficient valence electron TB method for the accurate determination of atomic charges as well as a more accurate calculation scheme of dipole rotatory strengths within the Tamm-Dancoff approximation is proposed.« less

Low frequency driven electromagnetic energy harvester for self-powered system

NASA Astrophysics Data System (ADS)

Lee, Byung-Chul; Ataur Rahman, Md; Hyun, Seung-Ho; Chung, Gwiy-Sang

2012-12-01

This paper describes a low frequency driven electromagnetic energy harvester (EMEH) for a self-powered system. The EMEH consists of two thin flame resistant (FR-4) springs, NdFeB permanent magnets, and a copper coil. The FR-4 spring was fabricated by a desk computer numerical control (CNC) 3D modeling machine. The two FR-4 springs were used at the top and bottom sides of the device to reduce the stress on the springs and to achieve linear movement of the moving magnet. The finite element method (FEM) is used to investigate the mechanical properties of the system. The proposed EMEH can generate up to 1.52 mW at a resonance frequency of 16 Hz with an acceleration of 0.2 g (g = 9.8 m s-2) and a superior normalized power density (NPD) of 1.07 mW cm-3 g2. The EMEH attached to the engine of an automobile produced 2.4 mW of power, showing the viability of practical applications.

Bifacial dye-sensitized solar cells: A strategy to enhance overall efficiency based on transparent polyaniline electrode

PubMed Central

Wu, Jihuai; Li, Yan; Tang, Qunwei; Yue, Gentian; Lin, Jianming; Huang, Miaoliang; Meng, Lijian

2014-01-01

Dye-sensitized solar cell (DSSC) is a promising solution to global energy and environmental problems because of its clean, low-cost, high efficiency, good durability, and easy fabrication. However, enhancing the efficiency of the DSSC still is an important issue. Here we devise a bifacial DSSC based on a transparent polyaniline (PANI) counter electrode (CE). Owing to the sunlight irradiation simultaneously from the front and the rear sides, more dye molecules are excited and more carriers are generated, which results in the enhancement of short-circuit current density and therefore overall conversion efficiency. The photoelectric properties of PANI can be improved by modifying with 4-aminothiophenol (4-ATP). The bifacial DSSC with 4-ATP/PANI CE achieves a light-to-electric energy conversion efficiency of 8.35%, which is increased by ~24.6% compared to the DSSC irradiated from the front only. This new concept along with promising results provides a new approach for enhancing the photovoltaic performances of solar cells. PMID:24504117

Kinetic Evidence of Magnetic Reconnection Due to Kelvin-Helmholtz Waves

NASA Technical Reports Server (NTRS)

Li, W.; Andre, M.; Khotainstev, Yu. V.; Vaivads, A.; Graham, D. B.; Toledo-Redondo, S.; Norgren, C.; Henri, P.; Wang, C.; Tang, B. B.;

Ultraviolet spectrometer observations of Uranus

NASA Technical Reports Server (NTRS)

Broadfoot, A. L.; Herbert, F.; Holberg, J. B.; Hunten, D. M.; Kumar, S.; Sandel, B. R.; Shemansky, D. E.; Dessler, A. J.; Linick, S.; Springer, R.

1986-01-01

The Voyager 2 UV spectrometer was used to scan the Uranus atmosphere at wavelengths from 500-1700 A with a field of view of 0.1 x 0.86 deg. The temperature and composition of the upper atmosphere were determined through occultations of light from gamma Pegasi, nu Geminorum and the sun. The data indicated a substantial gas density (100 million H atoms/cu cm) at about 28,000 km from the Uranus center, suggesting that gas drag plays a significant role in ring evolution. The distributions of CH4 and C2H2 in the lower atmosphere were also estimated. An electroglow emission was detected on the sunlit side, and attributed to emissions from atomic and molecular hydrogen excited by low energy electrons. An auroral glow was also observed, and exhibited evidence of an energy input equal to that of the electroglow. Finally, estimates of the C2H2 mixing ratio and the vertical column abundance of H2 are calculated.

Reducing heat loss from the energy absorber of a solar collector

DOEpatents

Chao, Bei Tse; Rabl, Ari

1976-01-01

A device is provided for reducing convective heat loss in a cylindrical radiant energy collector. It includes a curved reflective wall in the shape of the arc of a circle positioned on the opposite side of the exit aperture from the reflective side walls of the collector. Radiant energy exiting the exit aperture is directed by the curved wall onto an energy absorber such that the portion of the absorber upon which the energy is directed faces downward to reduce convective heat loss from the absorber.

Distribution and sediment production of large benthic foraminifers on reef flats of the Majuro Atoll, Marshall Islands

NASA Astrophysics Data System (ADS)

Fujita, K.; Osawa, Y.; Kayanne, H.; Ide, Y.; Yamano, H.

2009-03-01

The distributions and population densities of large benthic foraminifers (LBFs) were investigated on reef flats of the Majuro Atoll, Marshall Islands. Annual sediment production by foraminifers was estimated based on population density data. Predominant LBFs were Calcarina and Amphistegina, and the population densities of these foraminifers varied with location and substratum type on reef flats. Both foraminifers primarily attached to macrophytes, particularly turf-forming algae, and were most abundant on an ocean reef flat (ORF) and in an inter-island channel near windward, sparsely populated islands. Calcarina density was higher on windward compared to leeward sides of ORFs, whereas Amphistegina density was similar on both sides of ORFs. These foraminifers were more common on the ocean side relative to the lagoon side of reef flats around a windward reef island, and both were rare or absent in nearshore zones around reef islands and on an ORF near windward, densely populated islands. Foraminiferal production rates varied with the degree to which habitats were subject to water motion and human influences. Highly productive sites (>103 g CaCO3 m-2 year-1) included an ORF and an inter-island channel near windward, sparsely populated islands, and a seaward area of a reef flat with no reef islands. Low-productivity sites (<10 g CaCO3 m-2 year-1) included generally nearshore zones of lagoonal reef flats, leeward ORFs, and a windward ORF near densely populated islands. These results suggest that the distribution and production of LBFs were largely influenced by a combination of natural environmental factors, including water motion, water depth, elevation relative to the lowest tidal level at spring tide, and the distribution of suitable substratum. The presence of reef islands may limit the distribution and production of foraminifers by altering water circulation in nearshore environments. Furthermore, increased anthropogenic factors (population and activities) may adversely affect foraminiferal distribution and production.

Gedanken densities and exact constraints in density functional theory.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

2014-05-14

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA's. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

An evaluation of random analysis methods for the determination of panel damping

NASA Technical Reports Server (NTRS)

Bhat, W. V.; Wilby, J. F.

1972-01-01

An analysis is made of steady-state and non-steady-state methods for the measurement of panel damping. Particular emphasis is placed on the use of random process techniques in conjunction with digital data reduction methods. The steady-state methods considered use the response power spectral density, response autocorrelation, excitation-response crosspower spectral density, or single-sided Fourier transform (SSFT) of the response autocorrelation function. Non-steady-state methods are associated mainly with the use of rapid frequency sweep excitation. Problems associated with the practical application of each method are evaluated with specific reference to the case of a panel exposed to a turbulent airflow, and two methods, the power spectral density and the single-sided Fourier transform methods, are selected as being the most suitable. These two methods are demonstrated experimentally, and it is shown that the power spectral density method is satisfactory under most conditions, provided that appropriate corrections are applied to account for filter bandwidth and background noise errors. Thus, the response power spectral density method is recommended for the measurement of the damping of panels exposed to a moving airflow.

Dietary Energy Density in the Australian Adult Population from National Nutrition Surveys 1995 to 2012.

PubMed

Grech, Amanda Lee; Rangan, Anna; Allman-Farinelli, Margaret

2017-12-01

It is hypothesized that the observed proliferation of energy-dense, nutrient-poor foods globally is an important contributing factor to the development of the obesity epidemic. However, evidence that the population's dietary energy density has increased is sparse. The World Cancer Research Fund recommends that dietary energy density be <1.25 kcal/g to prevent weight gain. The aim of this research was to determine whether the dietary energy density of the Australian population has changed between 1995 and 2012. A secondary analysis of two cross-sectional Australian national nutrition surveys from 1995 and 2011/2012 was conducted. Participants of the surveys included adults aged 18 years and older (1995 n=10,986 and 2011/2012 n=9,435) completing 24-hour dietary recalls, including a second recall for a subset of the population (10.4% in 1995 and 64.6% in 2011/2012). Outcome measures included the change in dietary energy density (calculated as energy/weight of food [kcal/g] for food only) between surveys. The National Cancer Institute method for "estimating ratios of two dietary components that are consumed nearly every day" was used to determine the usual distribution and the percentage of participants reporting energy density <1.25 kcal/g. The mean (standard deviation) dietary energy density was 1.59 (0.26) kcal/g and 1.64 (0.32) kcal/g (P<0.0001) in 1995 and 2011/2012, respectively, with 13% and 5% (P<0.0001) of the population meeting dietary energy-density recommendations. For those aged 70 years and older, the percentage with energy density <1.25 kcal/g decreased from 22% to 6% (P<0.0001) for men and from 33% to 11% (P<0.0001) for women in 1995 and 2011/2012, respectively. Among those aged 18 to 29 years, 1% of men in both surveys (P=0.8) and 4% of women in 1995 and 2% in 2011/2012 (P=0.01) reported energy density <1.25 kcal/g. Dietary energy density has increased between the two surveys and few people consumed low energy-dense diets in line with recommendations. The change was largely due to increased energy density of older adult's diets, while young adults had high dietary energy density at both time points. These data suggest efforts now focus on the evaluation of the role of modifying energy density of the diet to reduce the risk of weight gain in adults. Copyright © 2017 Academy of Nutrition and Dietetics. Published by Elsevier Inc. All rights reserved.

Multiconfiguration Pair-Density Functional Theory.

PubMed

Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

2014-09-09

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.

PubMed

Horn, Paul R; Head-Gordon, Martin

2016-02-28

In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functional theory, the initial supersystem wavefunction defines the so-called "frozen energy" including contributions such as permanent electrostatics, steric repulsions, and dispersion. This work explores the consequences of the choices that must be made to define the frozen energy. The critical choice is whether the energy should be minimized subject to the constraint of fixed density. Numerical results for Ne2, (H2O)2, BH3-NH3, and ethane dissociation show that there can be a large energy lowering associated with constant density orbital relaxation. By far the most important contribution is constant density inter-fragment relaxation, corresponding to charge transfer (CT). This is unwanted in an EDA that attempts to separate CT effects, but it may be useful in other contexts such as force field development. An algorithm is presented for minimizing single determinant energies at constant density both with and without CT by employing a penalty function that approximately enforces the density constraint.

Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene heterostructures employing DFT calculations

NASA Astrophysics Data System (ADS)

Abbasi, Amirali; Sardroodi, Jaber Jahanbin

2018-06-01

Based on the density functional theory (DFT) calculations, we explored the sensing capabilities and electronic structures of TiO2/Stanene heterostructures as novel and highly efficient materials for detection of toxic NO2 and O3 molecules in the environment. Studied gas molecules were positioned at different sites and orientations towards the nanocomposite, and the adsorption process was examined based on the most stable structures. We found that both of these molecules are chemically adsorbed on the TiO2/Stanene heterostructures. The calculations of the adsorption energy indicate that the fivefold coordinated titanium sites of the TiO2/Stanene are the most stable sites for the adsorption of NO2 and O3 molecules. The side oxygen atoms of the gas molecules were found to be chemically bonded to these titanium atoms. The adsorption of gas molecules is an exothermic process, and the adsorption on the pristine nanocomposite is more favorable in energy than that on the nitrogen-doped nanocomposite. The effects of van der Waals interactions were taken into account, which indicate the adsorption energies were increased for the most sable configurations. The gas sensing response and charge transfers were analyzed in detail. The pristine nanocomposites have better sensing response than the doped ones. The spin density distribution plots indicate that the magnetization was mainly located over the adsorbed gas molecules. Mulliken charge analysis reveals that both NO2 and O3 molecules behave as charge acceptors, as evidenced by the accumulation of electronic charges on the adsorbed molecules predicted by charge density difference calculations. Our DFT results provide a theoretical basis for an innovative gas sensor system designed from a sensitive TiO2/Stanene heterostructures for efficient detection of harmful air pollutants such as NO2 and O3.

SHOCK-CLOUD INTERACTION AND PARTICLE ACCELERATION IN THE SOUTHWESTERN LIMB OF SN 1006

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

Miceli, M.; Orlando, S.; Bocchino, F.

2014-02-20

The supernova remnant SN 1006 is a powerful source of high-energy particles and evolves in a relatively tenuous and uniform environment despite interacting with an atomic cloud in its northwestern limb. The X-ray image of SN 1006 reveals an indentation in the southwestern part of the shock front and the H I maps show an isolated (southwestern) cloud, having the same velocity as the northwestern cloud, whose morphology fits perfectly in the indentation. We performed spatially resolved spectral analysis of a set of small regions in the southwestern nonthermal limb and studied the deep X-ray spectra obtained within the XMM-Newton SN 1006 Largemore » Program. We also analyzed archive H I data, obtained by combining single-dish and interferometric observations. We found that the best-fit value of N {sub H} derived from the X-ray spectra significantly increases in regions corresponding to the southwestern cloud, while the cutoff energy of the synchrotron emission decreases. The N {sub H} variation corresponds perfectly with the H I column density of the southwestern cloud, as measured from the radio data. The decrease in the cutoff energy at the indentation clearly reveals that the back side of the cloud is actually interacting with the remnant. The southwestern limb therefore presents a unique combination of efficient particle acceleration and high ambient density, thus being the most promising region for γ-ray hadronic emission in SN 1006. We estimate that such emission will be detectable with the Fermi telescope within a few years.« less

The derivative discontinuity of the exchange-correlation functional.

PubMed

Mori-Sánchez, Paula; Cohen, Aron J

2014-07-28

The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different degrees of freedom that are a consequence of the integer nature of electrons. The classical understanding refers to the derivative discontinuity of the total energy as a function of the total number of electrons (N), but it can also manifest at constant N. Examples are shown in models including several hydrogen systems with varying numbers of electrons or nuclear charge (Z), as well as the 1-dimensional Hubbard model (1DHM). Two sides of the problem are investigated: first, the failure of currently used approximate exchange-correlation functionals in DFT and, second, the importance of the derivative discontinuity in the exact electronic structure of molecules, as revealed by full configuration interaction (FCI). Currently, all approximate functionals, including hybrids, miss the derivative discontinuity, leading to basic errors that can be seen in many ways: from the complete failure to give the total energy of H2 and H2(+), to the missing gap in Mott insulators such as stretched H2 and the thermodynamic limit of the 1DHM, or a qualitatively incorrect density in the HZ molecule with two electrons and incorrect electron transfer processes. Description of the exact particle behaviour of electrons is emphasised, which is key to many important physical processes in real systems, especially those involving electron transfer, and offers a challenge for the development of new exchange-correlation functionals.

Electron detachment of the hydrogen-bonded amino acid side-chain guanine complexes

NASA Astrophysics Data System (ADS)

Wang, Jing; Gu, Jiande; Leszczynski, Jerzy

2007-07-01

The photoelectron spectra of the hydrogen-bonded amino acid side-chain-guanine complexes has been studied at the partial third order (P3) self-energy approximation of the electron propagator theory. The correlation between the vertical electron detachment energy and the charge distributions on the guanine moiety reveals that the vertical electron detachment energy (VDE) increases as the positive charge distribution on the guanine increases. The low VDE values determined for the negatively charged complexes of the guanine-side-chain-group of Asp/Glu suggest that the influence of the H-bonded anionic groups on the VDE of guanine could be more important than that of the anionic backbone structure. The even lower vertical electron detachment energy for guanine is thus can be expected in the H-bonded protein-DNA systems.

TiO2-Photoanode-Assisted Direct-Solar-Energy Harvesting and Storage in a Solar-Powered Redox Cell Using Halides as Active Materials.

PubMed

Zhang, Shun; Chen, Chen; Zhou, Yangen; Qian, Yumin; Ye, Jing; Xiong, Shiyun; Zhao, Yu; Zhang, Xiaohong

2018-06-27

The rapid deployment of renewable energy is resulting in significant energy security, climate change mitigation, and economic benefits. We demonstrate here the direct solar-energy harvesting and storage in a rechargeable solar-powered redox cell, which can be charged solely by solar irradiation. The cell follows a conventional redox-flow cell design with one integrated TiO 2 photoanode in the cathode side. Direct charging of the cell by solar irradiation results in the conversion of solar energy in to chemical energy. Whereas discharging the cell leads to the release of chemical energy in the form of electricity. The cell integrates energy conversion and storage processes in a single device, making the solar energy directly and efficiently dispatchable. When using redox couples of Br 2 /Br - and I 3 - /I - in the cathode side and anode side, respectively, the cell can be directly charged upon solar irradiation, yielding a discharge potential of 0.5 V with good round-trip efficiencies. This design is expected to be a potential alternative toward the development of affordable, inexhaustible, and clean solar-energy technologies.

Sunny Side Up in Mathematics.

ERIC Educational Resources Information Center

LaHart, David, Ed.

Energy is a problem affecting all individuals. To help today's students understand the problem and become realistic decision-makers, materials have been developed by the Sunny Side Up (in Mathematics) program to introduce energy concepts into the mathematics curriculum. Objectives of the program are to: (1) provide highly effective practice in…

Toxicology of High Energy Fuels

DTIC Science & Technology

1981-12-01

side If necessary and identify by block number) High energy fuels ALCM Cruise missile fuels Toxi col ogy JP-9 ൜. ABSTRACT (Continue on reverse side if...exposed to gasoline . Further research is ongoing to assess the applicability of the male rat as an animal model in hydrocarbon caused nephrotoxicity. 4

High-Voltage, High-Power Gaseous Electronics Switch For Electric Grid Power Conversion

NASA Astrophysics Data System (ADS)

Sommerer, Timothy J.

2014-05-01

We are developing a high-voltage, high-power gas switch for use in low-cost power conversion terminals on the electric power grid. Direct-current (dc) power transmission has many advantages over alternating current (ac) transmission, but at present the high cost of ac-dc power interconversion limits the use of dc. The gas switch we are developing conducts current through a magnetized cold cathode plasma in hydrogen or helium to reach practical current densities > 1 A/cm2. Thermal and sputter damage of the cathode by the incident ion flux is a major technical risk, and is being addressed through use of a ``self-healing'' liquid metal cathode (eg, gallium). Plasma conditions and cathode sputtering loss are estimated by analyzing plasma spectral emission. A particle-in-cell plasma model is used to understand various aspects of switch operation, including the conduction phase (where plasma densities can exceed 1013 cm-3), the switch-open phase (where the high-voltage must be held against gas breakdown on the left side of Paschen's curve), and the switching transitions (especially the opening process, which is initiated by forming an ion-matrix sheath adjacent to a control grid). The information, data, or work presented herein was funded in part by the Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department of Energy, under Award Number DE-AR0000298.

Change in dietary energy density after implementation of the Texas Public School Nutrition Policy.

PubMed

Mendoza, Jason A; Watson, Kathy; Cullen, Karen Weber

2010-03-01

Consumption of energy-dense foods has been associated with rising obesity rates and the metabolic syndrome. Reducing dietary energy density is an important strategy to address obesity, but few studies have examined the effect of nutrition policies on children's energy density. The study's objective was to assess the impact of the Texas Public School Nutrition Policy on children's energy density by using a pre- and post-policy evaluation. Analysis of variance/covariance and nonparametric tests compared energy density after the Texas policy change to intakes at baseline. Two years of lunch food records were collected from middle school students in Southeast Texas at three public middle schools: baseline (2001-2002) and 1 year after implementation of the Texas Policy (2005-2006). Students recorded the amount and source of foods consumed. The Texas Public School Nutrition Policy was designed to promote a healthy school environment by restricting portion sizes of high-fat and high-sugar snacks and sweetened beverages, fat content of foods, and serving of high-fat vegetables like french fries. Energy density (kcal/g): energy density-1 was the energy of foods only (no beverages) divided by the gram weight and has been previously associated with obesity and insulin resistance; energy density-2 included all food and beverages to give a complete assessment of all sources of calories. Following implementation of the Texas policy, students' energy density-1 significantly decreased from 2.80+/-1.08 kcal/g to 2.17+/-0.78 kcal/g (P<0.0001). Similarly, energy density-2 significantly decreased from 1.38+/-0.76 kcal/g to 1.29+/-0.53 kcal/g (P<0.0001). In conclusion, the Texas Public School Nutrition Policy was associated with desirable reductions in energy density, which suggests improved nutrient intake as a result of student school lunch consumption. Copyright 2010 American Dietetic Association. Published by Elsevier Inc. All rights reserved.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Statistical properties of kinetic and total energy densities in reverberant spaces.

PubMed

Jacobsen, Finn; Molares, Alfonso Rodríguez

2010-04-01

Many acoustical measurements, e.g., measurement of sound power and transmission loss, rely on determining the total sound energy in a reverberation room. The total energy is usually approximated by measuring the mean-square pressure (i.e., the potential energy density) at a number of discrete positions. The idea of measuring the total energy density instead of the potential energy density on the assumption that the former quantity varies less with position than the latter goes back to the 1930s. However, the phenomenon was not analyzed until the late 1970s and then only for the region of high modal overlap, and this analysis has never been published. Moreover, until fairly recently, measurement of the total sound energy density required an elaborate experimental arrangement based on finite-difference approximations using at least four amplitude and phase matched pressure microphones. With the advent of a three-dimensional particle velocity transducer, it has become somewhat easier to measure total rather than only potential energy density in a sound field. This paper examines the ensemble statistics of kinetic and total sound energy densities in reverberant enclosures theoretically, experimentally, and numerically.

Gradient Drift Turbulence from Electron Bite-Outs: Dependence on Atmospheric Parameters.

NASA Astrophysics Data System (ADS)

Young, M.; Oppenheim, M. M.; Dimant, Y. S.

2017-12-01

Electron bite-outs are regions of decreased electron density without a corresponding decrease in ion density, often caused by electron attachment to dust grains. They typically occur in the upper D-/lower E-region ionosphere and the accompanying electron gradient provides free energy to drive the gradient drift instability (GDI). The major difference between classical GDI and electron bite-out driven GDI is that the instability occurs on the top side of the bite-out region in the latter, as opposed to the bottom side in the former, in the presence of a vertical background electric field. Moreover, the mobile plasma population contains a gradient in only one species while the entire system remains quasineutral. This modified geometry presents new pathways for instabilities as the ions build up near the bite-out layer, leaving behind depletions that ascend away from the layer. Previous simulation runs showed that the presence of an electron gradient drives GDI-like turbulence even when ions and electrons start in momentum balance. Furthermore, a simulation run that replaced the electron bite-out with a layer of enhanced ion density, as though ions and electrons had filled in the bite-out region, did not lead to instability. This work examines the role of atmospheric parameters at altitudes between 80-100 km in instability formation and turbulence development, including the role of collisions in impeding instability growth as altitude decreases. Key parameters include the ambient electric field, which plays a critical role in triggering the gradient-drift instability; collision frequencies and temperature, which vary with altitude and effect the turbulent growth rate; and relative charge density of the bite-out, which increases the electron gradient strength. This work provides insight into how electron bite-out layers can produce turbulence that ground-based high frequency (HF) radars may be able to observe. The upper D-/lower E-region ionosphere is generally difficult to study in situ, making simulations of ground-based observables much more important. Assuming that electron bite-out layers result from dust charging in particular will allow the community to use the predictions of this work to study the ionospheric dust population.

Process and apparatus for separation of components of a gas stream

DOEpatents

Bryan, Charles R.; Torczynski, John R.; Brady, Patrick V.; Gallis, Michail; Brooks, Carlton F.

2014-06-17

A process and apparatus for separating a gas mixture comprising providing a slot in a gas separation channel (conceptualized as a laterally elongated Clusius-Dickel column), having a length through which a net cross-flow of the gas mixture may be established; applying a higher temperature to one side of the channel and a lower temperature on an opposite side of the channel thereby causing thermal-diffusion and buoyant-convection flow to occur in the slot; and establishing a net cross-flow of a gas mixture comprising at least one higher density gas component and at least one lower density gas component along the length of the slot, wherein the cross-flow causes, in combination with the convection flow, a spiraling flow in the slot; and wherein the spiral flow causes an increasing amount of separation of the higher density gas from the lower density gas along the length of the channel. The process may use one or more slots and/or channels.

Process and apparatus for separation of components of a gas stream

DOEpatents

Bryan, Charles R; Torczynski, John R; Brady, Patrick V; Gallis, Michail; Brooks, Carlton F

2013-09-17

A process and apparatus for separating a gas mixture comprising providing a slot in a gas separation channel (conceptualized as a laterally elongated Clusius-Dickel column), having a length through which a net cross-flow of the gas mixture may be established; applying a higher temperature to one side of the channel and a lower temperature on an opposite side of the channel thereby causing thermal-diffusion and buoyant-convection flow to occur in the slot; and establishing a net cross-flow of a gas mixture comprising at least one higher density gas component and at least one lower density gas component along the length of the slot, wherein the cross-flow causes, in combination with the convection flow, a spiraling flow in the slot; and wherein the spiral flow causes an increasing amount of separation of the higher density gas from the lower density gas along the length of the channel. The process may use one or more slots and/or channels.

Density-dependent effects of non-native brown trout Salmo trutta on the species-area relationship in stream fish assemblages.

PubMed

Hasegawa, K; Mori, T; Yamazaki, C

2017-01-01

The spatial scale and density-dependent effects of non-native brown trout Salmo trutta on species richness of fish assemblages were examined at 48 study sites in Mamachi Stream, a tributary of Chitose River, Hokkaido, Japan. The density of age ≥1 year S. trutta was high in the upstream side of the main stem of Mamachi Stream. Fish species richness increased with increasing area of study sites (habitat size), but the increasing magnitude of the species richness with area decreased with increasing age of ≥1 year S. trutta density. The relationships between age ≥1 year S. trutta, however, and presence-absence of each species seemed to be different among species. Species richness was also determined by location and physical environmental variables, i.e. it was high on the downstream side and in structurally complex environments. © 2016 The Fisheries Society of the British Isles.

Process and apparatus for separation of components of a gas stream

DOEpatents

Bryan, Charles R; Torczynski, John R; Brady, Patrick V; Gallis, Michail; Brooks, Carlton F

2013-11-19

A process and apparatus for separating a gas mixture comprising providing a slot in a gas separation channel (conceptualized as a laterally elongated Clusius-Dickel column), having a length through which a net cross-flow of the gas mixture may be established; applying a higher temperature to one side of the channel and a lower temperature on an opposite side of the channel thereby causing thermal-diffusion and buoyant-convection flow to occur in the slot; and establishing a net cross-flow of a gas mixture comprising at least one higher density gas component and at least one lower density gas component along the length of the slot, wherein the cross-flow causes, in combination with the convection flow, a spiraling flow in the slot; and wherein the spiral flow causes an increasing amount of separation of the higher density gas from the lower density gas along the length of the channel. The process may use one or more slots and/or channels.

Simulations of phase space distributions of storm time proton ring current

NASA Technical Reports Server (NTRS)

Chen, Margaret W.; Lyons, Larry R.; Schulz, Michael

1994-01-01

We use results of guiding-center simulations of ion transport to map phase space densities of the stormtime proton ring current. We model a storm as a sequence of substorm-associated enhancements in the convection electric field. Our pre-storm phase space distribution is an analytical solution to a steady-state transport model in which quiet-time radial diffusion balances charge exchange. This pre-storm phase space spectra at L approximately 2 to 4 reproduce many of the features found in observed quiet-time spectra. Using results from simulations of ion transport during model storms having main phases of 3, 6, and 12 hr, we map phase space distributions from the pre-storm distribution in accordance with Liouville's theorem. We find stormtime enhancements in the phase space densities at energies E approximately 30-160 keV for L approximately 2.5 to 4. These enhancements agree well with the observed stormtime ring current. For storms with shorter main phases (approximately 3 hr), the enhancements are caused mainly by the trapping of ions injected from open night side trajectories, and diffusive transport of higher-energy (greater than or approximately 160 keV) ions contributes little to the stormtime ring current. However, the stormtime ring current is augmented also by the diffusive transport of higher-energy ions (E greater than or approximately 160 keV) durinng stroms having longer main phases (greater than or approximately 6 hr). In order to account for the increase in Dst associated with the formation of the stormtime ring current, we estimate the enhancement in particle-energy content that results from stormtime ion transport in the equatorial magnetosphere. We find that transport alone cannot account for the entire increase in absolute value of Dst typical of a major storm. However, we can account for the entire increase in absolute value of Dst by realistically increasing the stormtime outer boundary value of the phase space density relative to the quiet-time value. We compute the magnetic field produced by the ring current itself and find that radial profiles of the magnetic field depression resemble those obtained from observational data.

Acoustic energy in ducts - Further observations

NASA Technical Reports Server (NTRS)

Eversman, W.

1979-01-01

The transmission of acoustic energy in uniform ducts carrying uniform flow is investigated with the purpose of clarifying two points of interest. The two commonly used definitions of acoustic 'energy' flux are shown to be related by a Legendre transformation of the Lagrangian density exactly as in deriving the Hamiltonian density in mechanics. In the acoustic case the total energy density and the Hamiltonian density are not the same which accounts for two different 'energy' fluxes. When the duct has acoustically absorptive walls neither of the two flux expressions gives correct results. A reevaluation of the basis of derivation of the energy density and energy flux provides forms which yield consistent results for soft walled ducts.

Statistical Comparisons of watershed scale response to climate change in selected basins across the United States

USGS Publications Warehouse

Risley, John; Moradkhani, Hamid; Hay, Lauren E.; Markstrom, Steve

2011-01-01

In an earlier global climate-change study, air temperature and precipitation data for the entire twenty-first century simulated from five general circulation models were used as input to precalibrated watershed models for 14 selected basins across the United States. Simulated daily streamflow and energy output from the watershed models were used to compute a range of statistics. With a side-by-side comparison of the statistical analyses for the 14 basins, regional climatic and hydrologic trends over the twenty-first century could be qualitatively identified. Low-flow statistics (95% exceedance, 7-day mean annual minimum, and summer mean monthly streamflow) decreased for almost all basins. Annual maximum daily streamflow also decreased in all the basins, except for all four basins in California and the Pacific Northwest. An analysis of the supply of available energy and water for the basins indicated that ratios of evaporation to precipitation and potential evapotranspiration to precipitation for most of the basins will increase. Probability density functions (PDFs) were developed to assess the uncertainty and multimodality in the impact of climate change on mean annual streamflow variability. Kolmogorov?Smirnov tests showed significant differences between the beginning and ending twenty-first-century PDFs for most of the basins, with the exception of four basins that are located in the western United States. Almost none of the basin PDFs were normally distributed, and two basins in the upper Midwest had PDFs that were extremely dispersed and skewed.

[Study of bone mass with dual energy x-ray absorptiometry in a population of 99 lower limb amputees].

PubMed

Leclercq, M M; Bonidan, O; Haaby, E; Pierrejean, C; Sengler, J

2003-02-01

Osteopenia in lower extremity amputation is described with an increased risk of fracture and it seems to be interesting to study bone mass in a population of 99 amputees of limb. We studied the bone mass with Dual Energy Xray Absorptiometry in patients with limb amputation, above and under knee and who have been treated in the rehabilitation department of Mulhouse's hospital and more specifically the percentage of the difference of the mesure between amputed and non amputed side and the influence on this mesure of several factors like sexe; age; diabetes mellitus; delay of amputation; aetiology and use of prosthesis. For all the population, we find lower values of BMD (Bone mineral density) for femoral neck -10.4% +/- 12.2 (P < 0,001) and trochanter -14.9% +/- 14.5 (P < 0,001) between amputated and non amputated side, and also comparing with normal population -19.9% +/- 18.8 (P < 0,001) for femoral neck and -8.8% +/- 22 (P < 0,001) for trochanter.There is no influence of sexe, age, and time since amputation on BMD. The study of sub-groupes shows that the loss of bone mass is depending on traumatic amputation, the level of amputation (above knee) and when prothetis doesn't fit. Arteritis or diabetis are not pejoratif factors. This work confirms the mechanical factors as an important parameter of bone loss in the limb amputation.

Wave Propagation inside Random Media

NASA Astrophysics Data System (ADS)

Cheng, Xiaojun

This thesis presents results of studies of wave scattering within and transmission through random and periodic systems. The main focus is on energy profiles inside quasi-1D and 1D random media. The connection between transport and the states of the medium is manifested in the equivalence of the dimensionless conductance, g, and the Thouless number which is the ratio of the average linewidth and spacing of energy levels. This equivalence and theories regarding the energy profiles inside random media are based on the assumption that LDOS is uniform throughout the samples. We have conducted microwave measurements of the longitudinal energy profiles within disordered samples contained in a copper tube supporting multiple waveguide channels with an antenna moving along a slit on the tube. These measurements allow us to determine the local density of states (LDOS) at a location which is the sum of energy from all incoming channels on both sides. For diffusive samples, the LDOS is uniform and the energy profile decays linearly as expected. However, for localized samples, we find that the LDOS drops sharply towards the middle of the sample and the energy profile does not follow the result of the local diffusion theory where the LDOS is assumed to be uniform. We analyze the field spectra into quasi-normal modes and found that the mode linewidth and the number of modes saturates as the sample length increases. Thus the Thouless number saturates while the dimensionless conductance g continues to fall with increasing length, indicating that the modes are localized near the boundaries. This is in contrast to the general believing that g and Thouless number follow the same scaling behavior. Previous measurements show that single parameter scaling (SPS) still holds in the same sample where the LDOS is suppressed te{shi2014microwave}. We explore the extension of SPS to the interior of the sample by analyzing statistics of the logrithm of the energy density ln W(x) and found that =-x/l where l is the transport mean free path. The result does not depend on the sample length, which is counterintuitive yet remarkably simple. More supprisingly, the linear fall-off of energy profile holds for totally disordered random 1D layered samples in simulations where the LDOS is uniform as well as for single mode random waveguide experiments and 1D nearly periodic samples where the LDOS is suppressed in the middle of the sample. The generalization of the transmission matrix to the interior of quasi-1D random samples, which is defined as the field matrix, and its eigenvalues statistics are also discussed. The maximum energy deposition at a location is not the intensity of the first transmission eigenchannel but the eigenvalue of the first energy density eigenchannels at that cross section, which can be much greater than the average value. The contrast, which is the ratio of the intensity at the focused point to the background intensity, in optimal focusing is determined by the participation number of the energy density eigenvalues and its inverse gives the variance of the energy density at that cross section in a single configuration. We have also studied topological states in photonic structures. We have demonstrated robust propagation of electromagnetic waves along reconfigurable pathways within a topological photonic metacrystal. Since the wave is confined within the domain wall, which is the boundary between two distinct topological insulating systems, we can freely steer the wave by reconstructing the photonic structure. Other topics, such as speckle pattern evolutions and the effects of boundary conditions on the statistics of transmission eigenvalues and energy profiles are also discussed.

Exploiting variability for energy optimization of parallel programs

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

Lavrijsen, Wim; Iancu, Costin; de Jong, Wibe

2016-04-18

Here in this paper we present optimizations that use DVFS mechanisms to reduce the total energy usage in scientific applications. Our main insight is that noise is intrinsic to large scale parallel executions and it appears whenever shared resources are contended. The presence of noise allows us to identify and manipulate any program regions amenable to DVFS. When compared to previous energy optimizations that make per core decisions using predictions of the running time, our scheme uses a qualitative approach to recognize the signature of executions amenable to DVFS. By recognizing the "shape of variability" we can optimize codes withmore » highly dynamic behavior, which pose challenges to all existing DVFS techniques. We validate our approach using offline and online analyses for one-sided and two-sided communication paradigms. We have applied our methods to NWChem, and we show best case improvements in energy use of 12% at no loss in performance when using online optimizations running on 720 Haswell cores with one-sided communication. With NWChem on MPI two-sided and offline analysis, capturing the initialization, we find energy savings of up to 20%, with less than 1% performance cost.« less

Tandem catalysis for the preparation of cylindrical polypeptide brushes.

PubMed

Rhodes, Allison J; Deming, Timothy J

2012-11-28

Here, we report a method for synthesis of cylindrical copolypeptide brushes via N-carboxyanhydride (NCA) polymerization utilizing a new tandem catalysis approach that allows preparation of brushes with controlled segment lengths in a straightforward, one-pot procedure requiring no intermediate isolation or purification steps. To obtain high-density brush copolypeptides, we used a "grafting from" approach where alloc-α-aminoamide groups were installed onto the side chains of NCAs to serve as masked initiators. These groups were inert during cobalt-initiated NCA polymerization and gave allyloxycarbonyl-α-aminoamide-substituted polypeptide main chains. The alloc-α-aminoamide groups were then activated in situ using nickel to generate initiators for growth of side-chain brush segments. This use of stepwise tandem cobalt and nickel catalysis was found to be an efficient method for preparation of high-chain-density, cylindrical copolypeptide brushes, where both the main chains and side chains can be prepared with controlled segment lengths.

A Double-Sided Linear Primary Permanent Magnet Vernier Machine

PubMed Central

2015-01-01

The purpose of this paper is to present a new double-sided linear primary permanent magnet (PM) vernier (DSLPPMV) machine, which can offer high thrust force, low detent force, and improved power factor. Both PMs and windings of the proposed machine are on the short translator, while the long stator is designed as a double-sided simple iron core with salient teeth so that it is very robust to transmit high thrust force. The key of this new machine is the introduction of double stator and the elimination of translator yoke, so that the inductance and the volume of the machine can be reduced. Hence, the proposed machine offers improved power factor and thrust force density. The electromagnetic performances of the proposed machine are analyzed including flux, no-load EMF, thrust force density, and inductance. Based on using the finite element analysis, the characteristics and performances of the proposed machine are assessed. PMID:25874250

A double-sided linear primary permanent magnet vernier machine.

PubMed

Du, Yi; Zou, Chunhua; Liu, Xianxing

2015-01-01

The purpose of this paper is to present a new double-sided linear primary permanent magnet (PM) vernier (DSLPPMV) machine, which can offer high thrust force, low detent force, and improved power factor. Both PMs and windings of the proposed machine are on the short translator, while the long stator is designed as a double-sided simple iron core with salient teeth so that it is very robust to transmit high thrust force. The key of this new machine is the introduction of double stator and the elimination of translator yoke, so that the inductance and the volume of the machine can be reduced. Hence, the proposed machine offers improved power factor and thrust force density. The electromagnetic performances of the proposed machine are analyzed including flux, no-load EMF, thrust force density, and inductance. Based on using the finite element analysis, the characteristics and performances of the proposed machine are assessed.

Holographic Dark Energy Density

NASA Astrophysics Data System (ADS)

Saadat, Hassan

2011-06-01

In this article we consider the cosmological model based on the holographic dark energy. We study dark energy density in Universe with arbitrary spatially curvature described by the Friedmann-Robertson-Walker metric. We use Chevallier-Polarski-Linder parametrization to specify dark energy density.

Propositional Density and Cognitive Function in Later Life: Findings From the Precursors Study

PubMed Central

Agree, Emily M.; Meoni, Lucy A.; Klag, Michael J.

2010-01-01

Objectives. We used longitudinal data from the Johns Hopkins Precursors Study to test the hypothesis that written propositional density measured early in life is lower for people who develop dementia categorized as Alzheimer's disease (AD). This association was reported in 1996 for the Nun Study, and the Precursors Study offered an unprecedented chance to reexamine it among respondents with different gender, education, and occupation profiles. Methods. Eighteen individuals classified as AD patients (average age at diagnosis: 74) were assigned 2 sex-and-age matched controls, and propositional density in medical school admission essays (average age at writing: 22) was assessed via Computerized Propositional Idea Density Rater 3 linguistic analysis software. Adjusted odds ratios (ORs) for the matched case-control study were calculated using conditional (fixed-effects) logistic regression. Results. Mean propositional density is lower for cases than for controls (4.70 vs. 4.99 propositions per 10 words, 1-sided p = .01). Higher propositional density substantially lowers the odds of AD (OR = 0.16, 95% confidence interval = 0.03-0.90, 1-sided p = .02). Discussion. Propositional density scores in writing samples from early adulthood appear to predict AD in later life for men as well as women. Studies of cognition across the life course might beneficially incorporate propositional density as a potential marker of cognitive reserve. PMID:20837676

Structural and electronic properties of U{sub n}O{sub m} (n=1-3,m=1-3n) clusters: A theoretical study using screened hybrid density functional theory

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

Yang, Yu; Liu, Haitao; Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn

The structural and electronic properties of small uranium oxide clusters U{sub n}O{sub m} (n=1-3, m=1-3n) are systematically studied within the screened hybrid density functional theory. It is found that the formation of U–O–U bondings and isolated U–O bonds are energetically more stable than U–U bondings. As a result, no uranium cores are observed. Through fragmentation studies, we find that the U{sub n}O{sub m} clusters with the m/n ratio between 2 and 2.5 are very stable, hinting that UO{sub 2+x} hyperoxides are energetically stable. Electronically, we find that the O-2p states always distribute in the deep energy range, and the U-5fmore » states always distribute at the two sides of the Fermi level. The U-6d states mainly hybridize with the U-5f states in U-rich clusters, while hybridizing with O-2p states in O-rich clusters. Our work is the first one on the screened hybrid density functional theory level studying the atomic and electronic properties of the actinide oxide clusters.« less

PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson-Boltzmann treatment of macromolecule electrostatics.

PubMed

Azuara, Cyril; Lindahl, Erik; Koehl, Patrice; Orland, Henri; Delarue, Marc

2006-07-01

We describe a new way to calculate the electrostatic properties of macromolecules which eliminates the assumption of a constant dielectric value in the solvent region, resulting in a Generalized Poisson-Boltzmann-Langevin equation (GPBLE). We have implemented a web server (http://lorentz.immstr.pasteur.fr/pdb_hydro.php) that both numerically solves this equation and uses the resulting water density profiles to place water molecules at preferred sites of hydration. Surface atoms with high or low hydration preference can be easily displayed using a simple PyMol script, allowing for the tentative prediction of the dimerization interface in homodimeric proteins, or lipid binding regions in membrane proteins. The web site includes options that permit mutations in the sequence as well as reconstruction of missing side chain and/or main chain atoms. These tools are accessible independently from the electrostatics calculation, and can be used for other modeling purposes. We expect this web server to be useful to structural biologists, as the knowledge of solvent density should prove useful to get better fits at low resolution for X-ray diffraction data and to computational biologists, for whom these profiles could improve the calculation of interaction energies in water between ligands and receptors in docking simulations.

Side readout of long scintillation crystal elements with digital SiPM for TOF-DOI PET.

PubMed

Yeom, Jung Yeol; Vinke, Ruud; Levin, Craig S

2014-12-01

Side readout of scintillation light from crystal elements in positron emission tomography (PET) is an alternative to conventional end-readout configurations, with the benefit of being able to provide accurate depth-of-interaction (DOI) information and good energy resolution while achieving excellent timing resolution required for time-of-flight PET. This paper explores different readout geometries of scintillation crystal elements with the goal of achieving a detector that simultaneously achieves excellent timing resolution, energy resolution, spatial resolution, and photon sensitivity. The performance of discrete LYSO scintillation elements of different lengths read out from the end/side with digital silicon photomultipliers (dSiPMs) has been assessed. Compared to 3 × 3 × 20 mm(3) LYSO crystals read out from their ends with a coincidence resolving time (CRT) of 162 ± 6 ps FWHM and saturated energy spectra, a side-readout configuration achieved an excellent CRT of 144 ± 2 ps FWHM after correcting for timing skews within the dSiPM and an energy resolution of 11.8% ± 0.2% without requiring energy saturation correction. Using a maximum likelihood estimation method on individual dSiPM pixel response that corresponds to different 511 keV photon interaction positions, the DOI resolution of this 3 × 3 × 20 mm(3) crystal side-readout configuration was computed to be 0.8 mm FWHM with negligible artifacts at the crystal ends. On the other hand, with smaller 3 × 3 × 5 mm(3) LYSO crystals that can also be tiled/stacked to provide DOI information, a timing resolution of 134 ± 6 ps was attained but produced highly saturated energy spectra. The energy, timing, and DOI resolution information extracted from the side of long scintillation crystal elements coupled to dSiPM have been acquired for the first time. The authors conclude in this proof of concept study that such detector configuration has the potential to enable outstanding detector performance in terms of timing, energy, and DOI resolution.

Side readout of long scintillation crystal elements with digital SiPM for TOF-DOI PET

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

Yeom, Jung Yeol, E-mail: yeomjy@kumoh.ac.kr, E-mail: cslevin@stanford.edu; Vinke, Ruud; Levin, Craig S., E-mail: yeomjy@kumoh.ac.kr, E-mail: cslevin@stanford.edu

Purpose: Side readout of scintillation light from crystal elements in positron emission tomography (PET) is an alternative to conventional end-readout configurations, with the benefit of being able to provide accurate depth-of-interaction (DOI) information and good energy resolution while achieving excellent timing resolution required for time-of-flight PET. This paper explores different readout geometries of scintillation crystal elements with the goal of achieving a detector that simultaneously achieves excellent timing resolution, energy resolution, spatial resolution, and photon sensitivity. Methods: The performance of discrete LYSO scintillation elements of different lengths read out from the end/side with digital silicon photomultipliers (dSiPMs) has been assessed.more » Results: Compared to 3 × 3 × 20 mm{sup 3} LYSO crystals read out from their ends with a coincidence resolving time (CRT) of 162 ± 6 ps FWHM and saturated energy spectra, a side-readout configuration achieved an excellent CRT of 144 ± 2 ps FWHM after correcting for timing skews within the dSiPM and an energy resolution of 11.8% ± 0.2% without requiring energy saturation correction. Using a maximum likelihood estimation method on individual dSiPM pixel response that corresponds to different 511 keV photon interaction positions, the DOI resolution of this 3 × 3 × 20 mm{sup 3} crystal side-readout configuration was computed to be 0.8 mm FWHM with negligible artifacts at the crystal ends. On the other hand, with smaller 3 × 3 × 5 mm{sup 3} LYSO crystals that can also be tiled/stacked to provide DOI information, a timing resolution of 134 ± 6 ps was attained but produced highly saturated energy spectra. Conclusions: The energy, timing, and DOI resolution information extracted from the side of long scintillation crystal elements coupled to dSiPM have been acquired for the first time. The authors conclude in this proof of concept study that such detector configuration has the potential to enable outstanding detector performance in terms of timing, energy, and DOI resolution.« less

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

Li, Bin; Gu, Meng; Nie, Zimin

Graphite felts (GFs), as typical electrode materials for all vanadium redox flow batteries (VRBs), limit the cell operation to low current density because of their poor kinetic reversibility and electrochemical activity. Here, in order to address this issue we report an electrocatalyst, Nb2O5, decorating the surface of GFs to reduce the activation barrier for redox conversion. Nb2O5 nanofibers with monoclinic phases are synthesized by hydrothermal method and deposited on GFs, which is confirmed to have catalytic effects towards redox couples of V(II)/V(III) at the negative side and V(IV)/V(V) at the positive side, and thus applied in both electrodes of VRBmore » cells. Due to the low conductivity of Nb2O5, the performance of electrodes heavily depends on the nano size and uniform distribution of catalysts on GFs surfaces. The addition of the water-soluble compounds containing W element into the precursor solutions facilitates the precipitation of nanofibers on the GFs. Accordingly, an optimal amount of W-doped Nb2O5 nanofibers with weaker agglomeration and better distribution on GFs surfaces are obtained, leading to significant improvement of the electrochemical performances of VRB cells particularly under the high power operation. The corresponding energy efficiency is enhanced by 10.7 % under the operation of high charge/discharge current density (150 mA•cm-2) owing to faster charge transfer as compared with that without catalysts. These results suggest that Nb2O5 based nanofibers-decorating GFs hold great promise as high-performance electrodes for VRB applications.« less

A fast and sensitive TLD method for measurement of energy and homogeneity of electron beams using transmitted radiation through lead.

PubMed

Pradhan, A S; Quast, U; Sharma, P K

1994-09-01

A simple and fast, but sensitive TLD method for the measurement of energy and homogeneity of therapeutically used electron beams has been developed and tested. This method is based on the fact that when small thicknesses of high-Z absorbers such as lead are interposed in the high-energy electron beams, the transmitted radiation increases with the energy of the electron beams. Consequently, the ratio of readouts of TLDS held on the two sides of a lead plate varied sharply (by factor of 70) with a change in energy of the electron beam from 5 MeV to 18 MeV, offering a very sensitive method for the measurement of the energy of electron beams. By using the ratio of TL readouts of two types of TLD ribbon with widely different sensitivities, LiF TLD-700 ribbons on the upstream side and highly sensitive CaF2:Dy TLD-200 ribbons on the downstream side, an electron energy discrimination of better than +/- 0.1 MeV could be achieved. The homogeneity of the electron beam energy and the absorbed dose was measured by using a jig in which the TLDS were held in the desired array on both sides of a 4 mm thick lead plate. The method takes minimal beam time and makes it possible to carry out measurements for the audit of the quality of electron beams as well as for intercomparison of beams by mail.

A solar-pumped Nd:YAG laser in the high collection efficiency regime

NASA Astrophysics Data System (ADS)

Lando, Mordechai; Kagan, Jacob; Linyekin, Boris; Dobrusin, Vadim

2003-07-01

Solar-pumped lasers can be used for space and terrestrial applications. We report on solar side-pumped Nd:YAG laser experiments, which included comprehensive beam quality measurements and demonstrated record collection efficiency and day long operation. A 6.75 m 2 segmented primary mirror was mounted on a commercial two-axis positioner and focused the solar radiation towards a stationary non-imaging-optics secondary concentrator, which illuminated a Nd:YAG laser rod. Solar side-pumped laser experiments were conducted in both the low and the high pumping density regimes. The low density system was composed of a 89 × 98-mm 2 aperture two-dimensional compound parabolic concentrator (CPC) and a 10-mm diameter 130-mm long Nd:YAG laser rod. The laser emitted up to 46 W and operated continuously for 5 h. The high density system was composed of a three-dimensional CPC with 98 mm entrance diameter and 24 mm exit diameter, followed by a two-dimensional CPC with a rectangular 24 × 33 mm 2 aperture. It pumped a 6-mm diameter 72 mm long Nd:YAG laser rod, which emitted up to 45 W. The results constitute a record collection efficiency of 6.7 W/m 2 of primary mirror. We compare the current results to previous solar side-pumped laser experiments, including experiments at higher pumping density but with low collection efficiency. Finally, we present a scaled up design for a 400 W laser pumped by a solar collection area of 60 m 2, incorporating simultaneously high collection efficiency and high pumping density.

On the stability analysis of sharply stratified shear flows

NASA Astrophysics Data System (ADS)

Churilov, Semyon

2018-05-01

When the stability of a sharply stratified shear flow is studied, the density profile is usually taken stepwise and a weak stratification between pycnoclines is neglected. As a consequence, in the instability domain of the flow two-sided neutral curves appear such that the waves corresponding to them are neutrally stable, whereas the neighboring waves on either side of the curve are unstable, in contrast with the classical result of Miles (J Fluid Mech 16:209-227, 1963) who proved that in stratified flows unstable oscillations can be only on one side of the neutral curve. In the paper, the contradiction is resolved and changes in the flow stability pattern under transition from a model stepwise to a continuous density profile are analyzed. On this basis, a simple self-consistent algorithm is proposed for studying the stability of sharply stratified shear flows with a continuous density variation and an arbitrary monotonic velocity profile without inflection points. Because our calculations and the algorithm are both based on the method of stability analysis (Churilov J Fluid Mech 539:25-55, 2005; ibid, 617, 301-326, 2008), which differs essentially from usually used, the paper starts with a brief review of the method and results obtained with it.

Energy density of lake whitefish Coregonus clupeaformis in Lakes Huron and Michigan

USGS Publications Warehouse

Pothoven, S.A.; Nalepa, T.F.; Madenjian, C.P.; Rediske, R.R.; Schneeberger, P.J.; He, J.X.

2006-01-01

We collected lake whitefish Coregonus clupeaformis off Alpena and Tawas City, Michigan, USA in Lake Huron and off Muskegon, Michigan USA in Lake Michigan during 2002–2004. We determined energy density and percent dry weight for lake whitefish from both lakes and lipid content for Lake Michigan fish. Energy density increased with increasing fish weight up to 800 g, and then remained relatively constant with further increases in fish weight. Energy density, adjusted for weight, was lower in Lake Huron than in Lake Michigan for both small (≤800 g) and large fish (>800 g). Energy density did not differ seasonally for small or large lake whitefish or between adult male and female fish. Energy density was strongly correlated with percent dry weight and percent lipid content. Based on data from commercially caught lake whitefish, body condition was lower in Lake Huron than Lake Michigan during 1981–2003, indicating that the dissimilarity in body condition between the lakes could be long standing. Energy density and lipid content in 2002–2004 in Lake Michigan were lower than data for comparable sized fish collected in 1969–1971. Differences in energy density between lakes were attributed to variation in diet and prey energy content as well as factors that affect feeding rates such as lake whitefish density and prey abundance.

Estimation of energy density of Li-S batteries with liquid and solid electrolytes

NASA Astrophysics Data System (ADS)

Li, Chunmei; Zhang, Heng; Otaegui, Laida; Singh, Gurpreet; Armand, Michel; Rodriguez-Martinez, Lide M.

2016-09-01

With the exponential growth of technology in mobile devices and the rapid expansion of electric vehicles into the market, it appears that the energy density of the state-of-the-art Li-ion batteries (LIBs) cannot satisfy the practical requirements. Sulfur has been one of the best cathode material choices due to its high charge storage (1675 mAh g-1), natural abundance and easy accessibility. In this paper, calculations are performed for different cell design parameters such as the active material loading, the amount/thickness of electrolyte, the sulfur utilization, etc. to predict the energy density of Li-S cells based on liquid, polymeric and ceramic electrolytes. It demonstrates that Li-S battery is most likely to be competitive in gravimetric energy density, but not volumetric energy density, with current technology, when comparing with LIBs. Furthermore, the cells with polymer and thin ceramic electrolytes show promising potential in terms of high gravimetric energy density, especially the cells with the polymer electrolyte. This estimation study of Li-S energy density can be used as a good guidance for controlling the key design parameters in order to get desirable energy density at cell-level.

Ground-state properties of light kaonic nuclei signaling symmetry energy at high densities

NASA Astrophysics Data System (ADS)

Yang, Rongyao; Wei, Sina; Jiang, Weizhou

2018-01-01

A sensitive correlation between the ground-state properties of light kaonic nuclei and the symmetry energy at high densities is constructed under the framework of relativistic mean-field theory. Taking oxygen isotopes as an example, we see that a high-density core is produced in kaonic oxygen nuclei, due to the strongly attractive antikaon-nucleon interaction. It is found that the 1{S}1/2 state energy in the high-density core of kaonic nuclei can directly probe the variation of the symmetry energy at supranormal nuclear density, and a sensitive correlation between the neutron skin thickness and the symmetry energy at supranormal density is established directly. Meanwhile, the sensitivity of the neutron skin thickness to the low-density slope of the symmetry energy is greatly increased in the corresponding kaonic nuclei. These sensitive relationships are established upon the fact that the isovector potential in the central region of kaonic nuclei becomes very sensitive to the variation of the symmetry energy. These findings might provide another perspective to constrain high-density symmetry energy, and await experimental verification in the future. Supported by National Natural Science Foundation of China (11775049, 11275048) and the China Jiangsu Provincial Natural Science Foundation (BK20131286)

A code for optically thick and hot photoionized media

NASA Astrophysics Data System (ADS)

Dumont, A.-M.; Abrassart, A.; Collin, S.

2000-05-01

We describe a code designed for hot media (T >= a few 104 K), optically thick to Compton scattering. It computes the structure of a plane-parallel slab of gas in thermal and ionization equilibrium, illuminated on one or on both sides by a given spectrum. Contrary to the other photoionization codes, it solves the transfer of the continuum and of the lines in a two stream approximation, without using the local escape probability formalism to approximate the line transfer. We stress the importance of taking into account the returning flux even for small column densities (1022 cm-2), and we show that the escape probability approximation can lead to strong errors in the thermal and ionization structure, as well as in the emitted spectrum, for a Thomson thickness larger than a few tenths. The transfer code is coupled with a Monte Carlo code which allows to take into account Compton and inverse Compton diffusions, and to compute the spectrum emitted up to MeV energies, in any geometry. Comparisons with cloudy show that it gives similar results for small column densities. Several applications are mentioned.

Magnetic anisotropy of metal functionalized phthalocyanine 2D networks

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

Zhu, Guojun; Zhang, Yun; Xiao, Huaping, E-mail: hpxiao@xtu.edu.cn

2016-06-15

The magnetic anisotropy of metal including Cr, Mn, Fe, Co, Mo, Tc, Ru, Rh, W, Re, Os, Ir atoms functionalized phthalocyanine networks have been investigated with first-principles calculations. The magnetic moments can be expressed as 8-n μ{sub B} with n the electronic number of outmost d shell in the transition metals. The huge magnetocrystalline anisotropy energy (MAE) is obtained by torque method. Especially, the MAE of Re functionalized phthalocyanine network is about 20 meV with an easy axis perpendicular to the plane of phthalocyanine network. The MAE is further manipulated by applying the external biaxial strain. It is found thatmore » the MAE is linear increasing with the external strain in the range of −2% to 2%. Our results indicate an effective approach to modulate the MAE for practical application. - Graphical abstract: The charge density redistribution (ρ{sub MPc}-ρ{sub M}-ρ{sub Pc}) and spin density of the CoPc molecule, from top- and side-views. Purple and green isosurfaces indicate charge depletion and accumulation, respectively. Display Omitted.« less

Transport Phenomena and Interfacial Kinetics in Planar Microfluidic Membraneless Fuel Cells

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

Abruna, Hector Daniel

2013-08-01

Our work is focused on membraneless laminar flow fuel cells, an unconventional fuel cell technology, intended to create a system that not only avoids most typical fuel cell drawbacks, but also achieves the highest power density yet recorded for a non-H{sub 2} fuel cell. We have employed rigorous electrochemistry to characterize the high-energy- density fuel BH4-, providing important mechanistic insight for anode catalyst choice and avoiding deleterious side reactions. Numerous fuel cell oxidants, used in place of O{sub 2}, are compared in a detailed, uniform manner, and a powerful new oxidant, cerium ammonium nitrate (CAN), is described. The high-voltage BH{submore » 4}{sup -}/CAN fuel/oxidant combination is employed in a membraneless, room temperature, laminar-flow fuel cell, with herringbone micromixers which provide chaotic-convective flow which, in turn, enhances both the power output and efficiency of the device. We have also been involved in the design of a scaled-up version of the membraneless laminar flow fuel cell intended to provide a 10W output.« less

Photonic crystal enhanced silicon cell based thermophotovoltaic systems

DOE PAGES

Yeng, Yi Xiang; Chan, Walker R.; Rinnerbauer, Veronika; ...

2015-01-30

We report the design, optimization, and experimental results of large area commercial silicon solar cell based thermophotovoltaic (TPV) energy conversion systems. Using global non-linear optimization tools, we demonstrate theoretically a maximum radiative heat-to-electricity efficiency of 6.4% and a corresponding output electrical power density of 0.39 W cm⁻² at temperature T = 1660 K when implementing both the optimized two-dimensional (2D) tantalum photonic crystal (PhC) selective emitter, and the optimized 1D tantalum pentoxide – silicon dioxide PhC cold-side selective filter. In addition, we have developed an experimental large area TPV test setup that enables accurate measurement of radiative heat-to-electricity efficiency formore » any emitter-filter-TPV cell combination of interest. In fact, the experimental results match extremely well with predictions of our numerical models. Our experimental setup achieved a maximum output electrical power density of 0.10W cm⁻² and radiative heat-to-electricity efficiency of 1.18% at T = 1380 K using commercial wafer size back-contacted silicon solar cells.« less

The role of boron nitride nanotube as a new chemical sensor and potential reservoir for hydrogen halides environmental pollutants

NASA Astrophysics Data System (ADS)

Yoosefian, Mehdi; Etminan, Nazanin; Moghani, Maryam Zeraati; Mirzaei, Samaneh; Abbasi, Shima

2016-10-01

Density functional theory (DFT) studies on the interaction of hydrogen halides (HX) environmental pollutants and the boron nitride nanotubes (BNNTs) have been reported. To exploit the possibility of BNNTs as gas sensors, the adsorption of hydrogen fluoride (HF), hydrogen chloride (HCl) and hydrogen bromide (HBr) on the side wall of armchair (5,5) boron nitride nanotubes have been investigated. B3LYP/6-31G (d) level were used to analyze the structural and electronic properties of investigate sensor. The adsorption process were interpreted by highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO), quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) and molecular electrostatic potential (MEP) analysis. Topological parameters of bond critical points have been used to calculate as measure of hydrogen bond (HB) strength. Stronger binding energy, larger charge transfer and charge density illustrate that HF gas possesses chemisorbed adsorption process. The obtained results also show the strongest HB in HF/BNNT complex. We expect that results could provide helpful information for the design of new BNNTs based sensing devices.

COMBINATION OF DENSITY AND ENERGY MODULATION IN MICROBUNCHING ANALYSIS

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

Tsai, Cheng Ying; Li, Rui

2016-05-01

Microbunching instability (MBI) has been one of the most challenging issues in the transport of high-brightness electron beams for modern recirculating or energy recovery linac machines. Recently we have developed and implemented a Vlasov solver [1] to calculate the microbunching gain for an arbitrary beamline lattice, based on the extension of existing theoretical formulation [2-4] for the microbunching amplification from an initial density perturbation to the final density modulation. For more thorough analyses, in addition to the case of (initial) density to (final) density amplification, we extend in this paper the previous formulation to more general cases, including energy tomore » density, density to energy and energy to energy amplifications for a recirculation machine. Such semi-analytical formulae are then incorporated into our Vlasov solver, and qualitative agreement is obtained when the semi-analytical Vlasov results are compared with particle tracking simulation using ELEGANT [5].« less

High density protein crystal growth

NASA Technical Reports Server (NTRS)

Rouleau, Robyn (Inventor); Hedden, Douglas Keith (Inventor); Delucas, Lawrence (Inventor)

2004-01-01

A protein crystal growth assembly including a crystal growth cell and further including a cell body having a top side and a bottom side and a first aperture defined therethrough, the cell body having opposing first and second sides and a second aperture defined therethrough. A cell barrel is disposed within the cell body, the cell barrel defining a cavity alignable with the first aperture of the cell body, the cell barrel being rotatable within the second aperture. A reservoir is coupled to the bottom side of the cell body and a cap having a top side is disposed on the top side of the cell body. The protein crystal growth assembly may be employed in methods including vapor diffusion crystallization, liquid to liquid crystallization, batch crystallization, and temperature induction batch mode crystallization.

Time-dependent density-functional tight-binding method with the third-order expansion of electron density

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

Nishimoto, Yoshio, E-mail: nishimoto.yoshio@fukui.kyoto-u.ac.jp

2015-09-07

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of themore » third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.« less

Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

PubMed

Nishimoto, Yoshio

2015-09-07

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

The contribution of transient counterion imbalances to DNA bending fluctuations.

PubMed

Manning, Gerald S

2006-05-01

A two-sided model for DNA is employed to analyze fluctuations of the spatial distribution of condensed counterions and the effect of these fluctuations on transient bending. We analyze two classes of fluctuations. In the first, the number of condensed counterions on one side of the DNA remains at its average value, while on the other side, counterions are lost to bulk solution or gained from it. The second class of fluctuations is characterized by movement of some counterions from one side of the DNA to the other. The root-mean-square fluctuation for each class is calculated from counterion condensation theory. The amplitude of the root-mean-square fluctuation depends on the ionic strength as well as the length of the segment considered and is of the order 5-10%. Both classes of fluctuation result in transient bends toward the side of greater counterion density. The bending amplitudes are approximately 15% of the total root-mean-square bends associated with the persistence length of DNA. We are thus led to suggest that asymmetric fluctuations of counterion density contribute modestly but significantly toward the aggregate of thermalized solvent fluctuations that cause bending deformations of DNA free in solution. The calculations support the idea that counterions may exert some modulating influence on the fine structure of DNA.

Thermoelectric Energy Harvesting Using Phase Change Materials (PCMs) in High Temperature Environments in Aircraft

NASA Astrophysics Data System (ADS)

Elefsiniotis, A.; Becker, Th.; Schmid, U.

2014-06-01

Wireless, energy-autonomous structural health-monitoring systems in aircraft have the potential of reducing total maintenance costs. Thermoelectric energy harvesting, which seems the best choice for creating truly autonomous health monitoring sensors, is the principle behind converting waste heat to useful electrical energy through the use of thermoelectric generators. To enhance the temperature difference across the two sides of a thermoelectric generator, i.e. increasing heat flux and energy production, a phase change material acting as thermal mass is attached on one side of the thermoelectric generators while the other side is placed on the aircraft structure. The application area under investigation for this paper is the pylon aft fairing, located near the engine of an aircraft, with temperatures reaching on the inside up to 350 °C. Given these harsh operational conditions, the performance of a device, containing erythritol as a phase change material, is evaluated. The harvested energy reaching values up to 81.4 J can be regulated by a power management module capable of storing the excess energy and recovering it from the medium powering a sensor node and a wireless transceiver.

A novel control strategy for enhancing the LVRT and voltage support capabilities of DFIG

NASA Astrophysics Data System (ADS)

Shen, Yangwu; Zhang, Bin; Liang, Liqing; Cui, Ting

2018-02-01

A novel integrated control strategy is proposed in this paper to enhance the low voltage ride through capacity for the double-fed induction generator by equipping an energy storage system. The energy storage system is installed into the DC-link capacitor of the DFIG and used to control the DC-link voltage during normal or transient operations. The energy storage device will absorb or compensate the power difference between the captured wind power and the power injected to the grid during the normal and transient period, and the grid side converter can be free from maintaining the voltage stability of the DC-link capacitor. Thus, the grid-side converter is changed to reactive power support while the rotor-side converter is used to control the maximum power production during normal operation. The grid-side converter and rotor-side converter will act as reactive power sources to further enhance the voltage support capability of double-fed induction generator during the transient period. Numerical Simulation are performed to validate the effectiveness of the proposed control designs.

Demographic determinants of risk, colon distribution and density scores of diverticular disease.

PubMed

Golder, Mark; Ster, Irina Chis; Babu, Pratusha; Sharma, Amita; Bayat, Muhammad; Farah, Abdulkadir

2011-02-28

To investigate associations between ethnicity, age and sex and the risk, colon distribution and density scores of diverticular disease (DD). Barium enemas were examined in 1000 patients: 410 male, 590 female; 760 whites, 62 Asians, 44 black africans (BAs), and 134 other blacks (OBs). Risks and diverticula density of left-sided DD (LSDD) and right-sided-component DD (RSCDD = right-sided DD + right and left DD + Pan-DD) were compared using logistic regression. Four hundred and forty-seven patients had DD (322 LSDD and 125 RSCDD). Adjusted risks: (1) LSDD: each year increase in age increased the odds by 6% (95% CI: 5-8, SE: 0.8%, P < 0.001); Asians: odds ratio (OR): 0.23 (95% CI: 0.10-0.53, SE: 0.1, P ≤ 0.001) and OBs: OR: 0.25 (95% CI: 0.14-0.43, SE: 0.07, P ≤ 0.001) appeared protected vs Whites; (2) RSCDD: each year increase in age increased the odds by 4% (95% CI: 2-6, SE: 1%, P < 0.001); females were 0.60 times (95% CI: 0.40-0.90, SE: 0.12, P = 0.01) less likely than males to have RSCDD; BAs were 3.51 times (95% CI: 1.70-7.24, SE: 1.30, P < 0.001) more likely than Whites to have RSCDD; and (3) DD density scores: each year increase in age increased the odds of high-density scores by 4% (95% CI: 1-6, SE: 1%, P < 0.001); RSCDD was 2.77 times (95% CI: 1.39-3.32, SE: 0.67, P < 0.001) more likely to be of high density than LSDD. No further significant differences were found in the adjusted models. Right colonic DD might be more common and has higher diverticula density in the west than previously reported. BAs appear predisposed to DD, whereas other ethnic differences appear conserved following migration.

Demographic determinants of risk, colon distribution and density scores of diverticular disease

PubMed Central

Golder, Mark; Ster, Irina Chis; Babu, Pratusha; Sharma, Amita; Bayat, Muhammad; Farah, Abdulkadir

2011-01-01

AIM: To investigate associations between ethnicity, age and sex and the risk, colon distribution and density scores of diverticular disease (DD). METHODS: Barium enemas were examined in 1000 patients: 410 male, 590 female; 760 whites, 62 Asians, 44 black africans (BAs), and 134 other blacks (OBs). Risks and diverticula density of left-sided DD (LSDD) and right-sided-component DD (RSCDD = right-sided DD + right and left DD + Pan-DD) were compared using logistic regression. RESULTS: Four hundred and forty-seven patients had DD (322 LSDD and 125 RSCDD). Adjusted risks: (1) LSDD: each year increase in age increased the odds by 6% (95% CI: 5-8, SE: 0.8%, P < 0.001); Asians: odds ratio (OR): 0.23 (95% CI: 0.10-0.53, SE: 0.1, P ≤ 0.001) and OBs: OR: 0.25 (95% CI: 0.14-0.43, SE: 0.07, P ≤ 0.001) appeared protected vs Whites; (2) RSCDD: each year increase in age increased the odds by 4% (95% CI: 2-6, SE: 1%, P < 0.001); females were 0.60 times (95% CI: 0.40-0.90, SE: 0.12, P = 0.01) less likely than males to have RSCDD; BAs were 3.51 times (95% CI: 1.70-7.24, SE: 1.30, P < 0.001) more likely than Whites to have RSCDD; and (3) DD density scores: each year increase in age increased the odds of high-density scores by 4% (95% CI: 1-6, SE: 1%, P < 0.001); RSCDD was 2.77 times (95% CI: 1.39-3.32, SE: 0.67, P < 0.001) more likely to be of high density than LSDD. No further significant differences were found in the adjusted models. CONCLUSION: Right colonic DD might be more common and has higher diverticula density in the west than previously reported. BAs appear predisposed to DD, whereas other ethnic differences appear conserved following migration. PMID:21448352

Radiofrequency radiation injures trees around mobile phone base stations.

PubMed

Waldmann-Selsam, Cornelia; Balmori-de la Puente, Alfonso; Breunig, Helmut; Balmori, Alfonso

2016-12-01

In the last two decades, the deployment of phone masts around the world has taken place and, for many years, there has been a discussion in the scientific community about the possible environmental impact from mobile phone base stations. Trees have several advantages over animals as experimental subjects and the aim of this study was to verify whether there is a connection between unusual (generally unilateral) tree damage and radiofrequency exposure. To achieve this, a detailed long-term (2006-2015) field monitoring study was performed in the cities of Bamberg and Hallstadt (Germany). During monitoring, observations and photographic recordings of unusual or unexplainable tree damage were taken, alongside the measurement of electromagnetic radiation. In 2015 measurements of RF-EMF (Radiofrequency Electromagnetic Fields) were carried out. A polygon spanning both cities was chosen as the study site, where 144 measurements of the radiofrequency of electromagnetic fields were taken at a height of 1.5m in streets and parks at different locations. By interpolation of the 144 measurement points, we were able to compile an electromagnetic map of the power flux density in Bamberg and Hallstadt. We selected 60 damaged trees, in addition to 30 randomly selected trees and 30 trees in low radiation areas (n=120) in this polygon. The measurements of all trees revealed significant differences between the damaged side facing a phone mast and the opposite side, as well as differences between the exposed side of damaged trees and all other groups of trees in both sides. Thus, we found that side differences in measured values of power flux density corresponded to side differences in damage. The 30 selected trees in low radiation areas (no visual contact to any phone mast and power flux density under 50μW/m 2 ) showed no damage. Statistical analysis demonstrated that electromagnetic radiation from mobile phone masts is harmful for trees. These results are consistent with the fact that damage afflicted on trees by mobile phone towers usually start on one side, extending to the whole tree over time. Copyright © 2016 Elsevier B.V. All rights reserved.

10 CFR Appendix B to Subpart C of... - Sampling Plan for Enforcement Testing of Covered Equipment and Certain Low-Volume Covered Products

Code of Federal Regulations, 2014 CFR

2014-01-01

... percent, one-sided confidence limit and a sample size of n1. (2) For an energy consumption standard (ECS..., where ECS is the energy consumption standard and t is a statistic based on a 97.5 percent, one-sided...

10 CFR Appendix B to Subpart C of... - Sampling Plan for Enforcement Testing of Covered Equipment and Certain Low-Volume Covered Products

Code of Federal Regulations, 2013 CFR

2013-01-01

... percent, one-sided confidence limit and a sample size of n1. (2) For an energy consumption standard (ECS..., where ECS is the energy consumption standard and t is a statistic based on a 97.5 percent, one-sided...

10 CFR Appendix B to Subpart C of... - Sampling Plan for Enforcement Testing of Covered Equipment and Certain Low-Volume Covered Products

Code of Federal Regulations, 2012 CFR

2012-01-01

... percent, one-sided confidence limit and a sample size of n1. (2) For an energy consumption standard (ECS..., where ECS is the energy consumption standard and t is a statistic based on a 97.5 percent, one-sided...

Radial and azimuthal distribution of Io's oxygen neutral cloud observed by Hisaki/EXCEED

NASA Astrophysics Data System (ADS)

Koga, R.; Tsuchiya, F.; Kagitani, M.; Sakanoi, T.; Yoneda, M.; Yoshikawa, I.; Yoshioka, K.; Murakami, G.; Yamazaki, A.; Kimura, T.; Smith, H. T.

2017-12-01

We report the spatial distributions of oxygen neural cloud surrounding Jupiter's moon Io and along Io's orbit observed by the HISAKI satellite. Atomic oxygen and sulfur in Io's atmosphere escape from the exobase and move to corona (< 5.8 Io radii, the boundary where Jupiter's gravity begins to dominate) and neutral clouds (> 5.8 Io radii) mainly due to atmospheric sputtering. Io plasma torus is formed by ionization of these atoms by electron impact and charge exchange processes. It is essential to examine the dominant source of Io plasma torus, particularly in the vicinity of Io (<5.8 Io radii; atmosphere and corona) or the region away from Io (>5.8 Io radii; extended neutral clouds). The spatial distribution of oxygen and sulfur neutral clouds is important to understand the source. The extreme ultraviolet spectrometer called EXCEED (Extreme Ultraviolet Spectroscope for Exospheric Dynamics) installed on the Hisaki satellite observed Io plasma torus continuously in 2014-2015, and we carried out the monitoring of the distribution of atomic oxygen emission at 130.4 nm. The emission averaged over the distance range of 4.5-6.5 Jovian radii on the dawn and dusk sides strongly depends on the Io phase angle (IPA), and has a emission peak between IPA of 60-90 degrees on the dawn side, and between 240-270 degrees on the dusk side, respectively. It also shows the asymmetry with respect to Io's position: the intensity averaged for IPA 60-90 degrees (13.3 Rayleighs (R)) is 1.2 times greater than that for IPA 90-120 degrees (11.1 R) on the dawn side. The similar tendency is found on the dusk side. Weak atomic oxygen emission (4 R) uniformly distributes in every IPA. We also examined the radial distribution of the oxygen neutral cloud during the same period and found the emission peak near Io's orbit with decreasing the intensity toward 8.0 Jupiter radii. The results show the high density component of the oxygen neutral cloud is concentrated around Io and extends mainly toward leading side of Io. In addition, the low density neutrals uniformly exist along Io's orbit. Both components extend radially outward up to 8 Jovian radii with decreasing the density. In the presentation, we give the estimation of spatial distribution of oxygen neutral density and the oxygen ion source rate in the Io plasma torus.

Pullout strength of cement-augmented and wide-suture transosseous fixation in the greater tuberosity.

PubMed

Shi, Brendan Y; Diaz, Miguel; Belkoff, Stephen M; Srikumaran, Uma

2017-12-01

Obtaining strong fixation in low-density bone is increasingly critical in surgical repair of rotator cuff tears because of the aging population. To evaluate two new methods of improving pullout strength of transosseous rotator cuff repair in low-density bone, we analyzed the effects of 1) using 2-mm suture tape instead of no. 2 suture and 2) augmenting the lateral tunnel with cement. Eleven pairs of osteopenic or osteoporotic cadaveric humeri were identified by dual-energy x-ray absorptiometry. One bone tunnel and one suture were placed in the heads of 22 specimens. Five randomly selected pairs were repaired with no. 2 suture; the other six pairs were repaired with 2-mm suture tape. One side of each pair received lateral tunnel cement augmentation. Specimens were tested to suture pullout. Data were fitted to multivariate models that accounted for bone mineral density and other specimen characteristics. Two specimens were excluded because of knot-slipping during testing. Use of suture tape versus no. 2 suture conferred a 75-N increase (95% CI: 37, 113) in pullout strength (P<0.001). Cement augmentation conferred a 42-N improvement (95% CI: 10, 75; P=0.011). Other significant predictors of pullout strength were age, sex, and bone mineral density. We show two methods of improving the fixation strength of transosseous rotator cuff repairs in low-density bone: using 2-mm suture tape instead of no. 2 suture and augmenting the lateral tunnel with cement. These methods may improve the feasibility of transosseous repairs in an aging patient population. Copyright © 2017 Elsevier Ltd. All rights reserved.

Numerical simulation of current-free double layers created in a helicon plasma device

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

Rao, Sathyanarayan; Singh, Nagendra

2012-09-15

Two-dimensional simulations reveal that when radially confined source plasma with magnetized electrons and unmagnetized ions expands into diverging magnetic field B, a current-free double layer (CFDL) embedded in a conical density structure forms, as experimentally measured in the Australian helicon plasma device (HPD). The magnetized electrons follow the diverging B while the unmagnetized ions tend to flow directly downstream of the source, resulting in a radial electric field (E{sub Up-Tack }) structure, which couples the ion and electron flows. Ions are transversely (radially) accelerated by E{sub Up-Tack} on the high potential side of the double layer in the CFDL. Themore » accelerated ions are trapped near the conical surface, where E{sub Up-Tack} reverses direction. The potential structure of the CFDL is U-shaped and the plasma density is enhanced on the conical surface. The plasma density is severely depleted downstream of the parallel potential drop ({phi}{sub Double-Vertical-Line Double-Vertical-Line o}) in the CFDL; the density depletion and the potential drop are related by quasi-neutrality condition, including the divergence in the magnetic field and in the plasma flow in the conical structure. The potential and density structures, the CFDL spatial size, its electric field strengths and the electron and ion velocities and energy distributions in the CFDL are found to be in good agreements with those measured in the Australian experiment. The applicability of our results to measured axial potential profiles in magnetic nozzle experiments in HPDs is discussed.« less

Acoustic power balance in lined ducts

NASA Technical Reports Server (NTRS)

Eversman, W.

1979-01-01

It is shown that the two common definitions of acoustic energy density and intensity in uniform unlined ducts carrying uniform flow are compatible to the extent that both energy densities can be used in an appropriate variational principle to derive the convected wave equation. When the duct walls are lined both energy densities must be modified to account for the wall energy density. This results in a new energy conservation equation which utilizes a modified definition of axial power and accounts for wall dissipation. Computations in specific cases demonstrate the validity of the modified acoustic energy relation.

[Ionization energies and infrared spectra studies of histidine using density functional theory].

PubMed

Hu, Qiong; Wang, Guo-Ying; Liu, Gang; Ou, Jia-Ming; Wang, Rui-Li

2010-05-01

Histidines provide axial ligands to the primary electron donors in photosynthetic reaction centers (RCs) and play an important role in the protein environments of these donors. In this paper the authors present a systematic study of ionization energies and vibrational properties of histidine using hybrid density functional theory (DFT). All calculations were undertaken by using B3LYP method in combination with four basis sets: 6-31G(d), 6-31G(df, p), 6-31+G(d) and 6-311+G(2d, 2p) with the aim to investigate how the basis sets influence the calculation results. To investigate solvent effects and gain a detailed understanding of marker bands of histidine, the ionization energies of histidine and the vibrational frequencies of histidine which are unlabeled and 13C, 15N, and 2H labeled in the gas phase, CCl4, protein environment, THF and water solution, which span a wide range of dielectric constant, were also calculated. Our results showed that: (1) The main geometry parameters of histidine were impacted by basis sets and mediums, and C2-N3 and N3-C4 bond of imidazole ring of histidine side chain display the maximum bond lengths in the gas phase; (2) single point energies and frequencies calculated were decreased while ionization energies increased with the increasing level of basis sets and diffuse function applied in the same solvent; (3) with the same computational method, the higher the dielectric constant of the solvent used, the lower the ionization energy and vibrational frequency and the higher the intensity obtained. In addition, calculated ionization energy in the gas phase and marker bands of histidine as well as frequency shift upon 13C and 15N labeling at the computationally more expensive 6-311+G(2d, 2p) level are in good agreement with experimental observations available in literatures. All calculations indicated that the results calculated by using higher level basis set with diffuse function were more accurate and closer to the experimental value. In conclusion, the results provide useful information for the further studies of the functional and vibrational properties of chlorophyll-a ligated to histidine residue in photosynthetic reaction center.

Enhanced radial growth of Mg doped GaN nanorods: A combined experimental and first-principles study

NASA Astrophysics Data System (ADS)

Nayak, Sanjay; Kumar, Rajendra; Pandey, Nidhi; Nagaraja, K. K.; Gupta, Mukul; Shivaprasad, S. M.

2018-04-01

We discuss the microstructural origin of enhanced radial growth in magnesium (Mg) doped single crystalline wurtzite gallium nitride (w-GaN) nanorods (NRs) grown by MBE, using electron microscopy and first-principles Density Functional Theory calculations. Experimentally, we observe that Mg incorporation increases the surface coverage of the grown samples as a consequence of an increase in the radial growth rate of the NRs. We also observe that the coalescence of NRs becomes prominent and the height at which coalescence between proximal rods occurs decreases with increase in Mg concentration. From first-principles calculations, we find that the surface free energy of the Mg doped surface reduces with increasing Mg concentration in the samples. The calculations further suggest a reduction in the adsorption energy and the diffusion barrier of Ga adatoms along [ 11 2 ¯ 0 ] on the side wall surface of the NRs as the underlying mechanism for the observed enhancement in the radial growth rate of GaN NRs. The physics and chemistry behind reduction of the adsorption energy of Ga ad-atoms on the doped surface are explained in the light of electronic structure of the relevant surfaces.

Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer

PubMed Central

Petrenko, Alexander; Stein, Matthias

2017-01-01

Biohydrogen is a versatile energy carrier for the generation of electric energy from renewable sources. Hydrogenases can be used in enzymatic fuel cells to oxidize dihydrogen. The rate of electron transfer (ET) at the anodic side between the [NiFe]-hydrogenase enzyme distal iron–sulfur cluster and the electrode surface can be described by the Marcus equation. All parameters for the Marcus equation are accessible from Density Functional Theory (DFT) calculations. The distal cubane FeS-cluster has a three-cysteine and one-histidine coordination [Fe4S4](His)(Cys)3 first ligation sphere. The reorganization energy (inner- and outer-sphere) is almost unchanged upon a histidine-to-cysteine substitution. Differences in rates of electron transfer between the wild-type enzyme and an all-cysteine mutant can be rationalized by a diminished electronic coupling between the donor and acceptor molecules in the [Fe4S4](Cys)4 case. The fast and efficient electron transfer from the distal iron–sulfur cluster is realized by a fine-tuned protein environment, which facilitates the flow of electrons. This study enables the design and control of electron transfer rates and pathways by protein engineering. PMID:28067774

A Kinetics Model for KrF Laser Amplifiers

NASA Astrophysics Data System (ADS)

Giuliani, J. L.; Kepple, P.; Lehmberg, R.; Obenschain, S. P.; Petrov, G.

1999-11-01

A computer kinetics code has been developed to model the temporal and spatial behavior of an e-beam pumped KrF laser amplifier. The deposition of the primary beam electrons is assumed to be spatially uniform and the energy distribution function of the nascent electron population is calculated to be near Maxwellian below 10 eV. For an initial Kr/Ar/F2 composition, the code calculates the densities of 24 species subject to over 100 reactions with 1-D spatial resolution (typically 16 zones) along the longitudinal lasing axis. Enthalpy accounting for each process is performed to partition the energy into internal, thermal, and radiative components. The electron as well as the heavy particle temperatures are followed for energy conservation and excitation rates. Transport of the lasing photons is performed along the axis on a dense subgrid using the method of characteristics. Amplified spontaneous emission is calculated using a discrete ordinates approach and includes contributions to the local intensity from the whole amplifier volume. Specular reflection off side walls and the rear mirror are included. Results of the model will be compared with data from the NRL NIKE laser and other published results.

The Focusing Optics X-ray Solar Imager (FOXSI)

NASA Astrophysics Data System (ADS)

Krucker, S.

2011-12-01

The Focusing Optics X-ray Solar Imager (FOXSI) is a NASA Low Cost Access to Space sounding rocket payload that will launch in early 2012. A larger sensitivity and dynamic range than currently available are needed in order to image faint X-rays from electron beams in the tenuous corona, particularly those near the coronal acceleration region and those that escape into interplanetary space. FOXSI combines nested, grazing-incidence replicated optics with double-sided silicon strip detectors to achieve a dynamic range of >100 and a sensitivity 100 times that of RHESSI. Advances in the fabrication and assembly of the optics at the NASA Marshall Space Flight Center provide a spatial resolution of 8 arcseconds (FWHM), while the silicon detectors, developed by the Astro-H team at ISAS/JAXA, offer an energy resolution of 0.4 keV. FOXSI's first flight will conduct a search for nonthermal electrons in the quiet Sun, possibly related to nanoflares. FOXSI will serve as a pathfinder for future space-based solar hard X-ray spectroscopic imagers, which will be able to image nonthermal electrons in flare acceleration sites and provide quantitative measurements such as energy spectra, densities, and energy content in accelerated electrons.

The Focusing Optics X-ray Solar Imager

NASA Astrophysics Data System (ADS)

Glesener, Lindsay; Krucker, S.; Christe, S.; Ramsey, B.; Ishikawa, S.; Takahashi, T.; Saito, S.

2011-05-01

The Focusing Optics X-ray Solar Imager (FOXSI) is a NASA Low Cost Access to Space sounding rocket payload that will launch in late 2011. A larger sensitivity and dynamic range than currently available are needed in order to image faint X-rays from electron beams in the tenuous corona, particularly those near any coronal acceleration region and those that escape into interplanetary space. FOXSI combines fast-replication, nested, grazing-incidence optics with double-sided silicon strip detectors to achieve a dynamic range of >100 and a sensitivity 100 times that of RHESSI. Advances in the fabrication and assembly of the optics at the NASA Marshall Space Flight Center provide a spatial resolution of 8 arcseconds, while the silicon detectors, developed by the Astro-H team at ISAS/JAXA, offer an energy resolution of 0.5 keV. FOXSI's first flight will be used to conduct a search for X-ray emission from nonthermal electron beams in quiet Sun nanoflares. In addition, FOXSI will serve as a pathfinder for future space-based solar hard X-ray spectroscopic imagers, which will be able to image nonthermal electrons in flare acceleration sites and provide quantitative measurements such as energy spectra, densities, and energy content in accelerated electrons.

More Efficient Power Conversion for EVs: Gallium-Nitride Advanced Power Semiconductor and Packaging

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

None

2010-02-01

Broad Funding Opportunity Announcement Project: Delphi is developing power converters that are smaller and more energy efficient, reliable, and cost-effective than current power converters. Power converters rely on power transistors which act like a very precisely controlled on-off switch, controlling the electrical energy flowing through an electrical circuit. Most power transistors today use silicon (Si) semiconductors. However, Delphi is using semiconductors made with a thin layer of gallium-nitride (GaN) applied on top of the more conventional Si material. The GaN layer increases the energy efficiency of the power transistor and also enables the transistor to operate at much higher temperatures,more » voltages, and power-density levels compared to its Si counterpart. Delphi is packaging these high-performance GaN semiconductors with advanced electrical connections and a cooling system that extracts waste heat from both sides of the device to further increase the device’s efficiency and allow more electrical current to flow through it. When combined with other electronic components on a circuit board, Delphi’s GaN power transistor package will help improve the overall performance and cost-effectiveness of HEVs and EVs.« less

Review of thickness swell in hardboard siding : effect of processing variables

Treesearch

Charles G. Carll

1997-01-01

Medium-density hardboard is used extensively as siding on residential structures. One hardboard behavior that can be measured in the laboratory is thickness swell after exposure to water. This report reviews the literature on processing variables that are known to or likely to influence thickness swell. Where the literature on hardboard is sparse, research on other...

Structural modifications due to interface chemistry at metal-nitride interfaces

DOE PAGES

Yadav, S. K.; Shao, S.; Wang, J.; ...

2015-11-27

Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. As a result, corresponding to structural energiesmore » of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces.« less

Specific material recognition by small peptides mediated by the interfacial solvent structure.

PubMed

Schneider, Julian; Ciacchi, Lucio Colombi

2012-02-01

We present evidence that specific material recognition by small peptides is governed by local solvent density variations at solid/liquid interfaces, sensed by the side-chain residues with atomic-scale precision. In particular, we unveil the origin of the selectivity of the binding motif RKLPDA for Ti over Si using a combination of metadynamics and steered molecular dynamics simulations, obtaining adsorption free energies and adhesion forces in quantitative agreement with corresponding experiments. For an accurate description, we employ realistic models of the natively oxidized surfaces which go beyond the commonly used perfect crystal surfaces. These results have profound implications for nanotechnology and materials science applications, offering a previously missing structure-function relationship for the rational design of materials-selective peptide sequences. © 2011 American Chemical Society

Quantitative three-dimensional photoacoustic tomography of the finger joints: an in vivo study

NASA Astrophysics Data System (ADS)

Sun, Yao; Sobel, Eric; Jiang, Huabei

2009-11-01

We present for the first time in vivo full three-dimensional (3-D) photoacoustic tomography (PAT) of the distal interphalangeal joint in a human subject. Both absorbed energy density and absorption coefficient images of the joint are quantitatively obtained using our finite-element-based photoacoustic image reconstruction algorithm coupled with the photon diffusion equation. The results show that major anatomical features in the joint along with the side arteries can be imaged with a 1-MHz transducer in a spherical scanning geometry. In addition, the cartilages associated with the joint can be quantitatively differentiated from the phalanx. This in vivo study suggests that the 3-D PAT method described has the potential to be used for early diagnosis of joint diseases such as osteoarthritis and rheumatoid arthritis.

Microwave sensing of moisture content and bulk density in flowing grain

USDA-ARS?s Scientific Manuscript database

Moisture content and bulk density were determined from measurement of the dielectric properties of flowing wheat kernels at a single microwave frequency (5.8 GHz). The measuring system consisted of two high-gain microwave patch antennas mounted on opposite sides of rectangular chute and connected to...

Postmortem validation of breast density using dual-energy mammography

PubMed Central

Molloi, Sabee; Ducote, Justin L.; Ding, Huanjun; Feig, Stephen A.

2014-01-01

Purpose: Mammographic density has been shown to be an indicator of breast cancer risk and also reduces the sensitivity of screening mammography. Currently, there is no accepted standard for measuring breast density. Dual energy mammography has been proposed as a technique for accurate measurement of breast density. The purpose of this study is to validate its accuracy in postmortem breasts and compare it with other existing techniques. Methods: Forty postmortem breasts were imaged using a dual energy mammography system. Glandular and adipose equivalent phantoms of uniform thickness were used to calibrate a dual energy basis decomposition algorithm. Dual energy decomposition was applied after scatter correction to calculate breast density. Breast density was also estimated using radiologist reader assessment, standard histogram thresholding and a fuzzy C-mean algorithm. Chemical analysis was used as the reference standard to assess the accuracy of different techniques to measure breast composition. Results: Breast density measurements using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean algorithm, and dual energy were in good agreement with the measured fibroglandular volume fraction using chemical analysis. The standard error estimates using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean, and dual energy were 9.9%, 8.6%, 7.2%, and 4.7%, respectively. Conclusions: The results indicate that dual energy mammography can be used to accurately measure breast density. The variability in breast density estimation using dual energy mammography was lower than reader assessment rankings, standard histogram thresholding, and fuzzy C-mean algorithm. Improved quantification of breast density is expected to further enhance its utility as a risk factor for breast cancer. PMID:25086548

Postmortem validation of breast density using dual-energy mammography

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

Molloi, Sabee, E-mail: symolloi@uci.edu; Ducote, Justin L.; Ding, Huanjun

2014-08-15

Purpose: Mammographic density has been shown to be an indicator of breast cancer risk and also reduces the sensitivity of screening mammography. Currently, there is no accepted standard for measuring breast density. Dual energy mammography has been proposed as a technique for accurate measurement of breast density. The purpose of this study is to validate its accuracy in postmortem breasts and compare it with other existing techniques. Methods: Forty postmortem breasts were imaged using a dual energy mammography system. Glandular and adipose equivalent phantoms of uniform thickness were used to calibrate a dual energy basis decomposition algorithm. Dual energy decompositionmore » was applied after scatter correction to calculate breast density. Breast density was also estimated using radiologist reader assessment, standard histogram thresholding and a fuzzy C-mean algorithm. Chemical analysis was used as the reference standard to assess the accuracy of different techniques to measure breast composition. Results: Breast density measurements using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean algorithm, and dual energy were in good agreement with the measured fibroglandular volume fraction using chemical analysis. The standard error estimates using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean, and dual energy were 9.9%, 8.6%, 7.2%, and 4.7%, respectively. Conclusions: The results indicate that dual energy mammography can be used to accurately measure breast density. The variability in breast density estimation using dual energy mammography was lower than reader assessment rankings, standard histogram thresholding, and fuzzy C-mean algorithm. Improved quantification of breast density is expected to further enhance its utility as a risk factor for breast cancer.« less

High-Capacity Cathode Material with High Voltage for Li-Ion Batteries

DOE PAGES

Shi, Ji -Lei; Xiao, Dong -Dong; Ge, Mingyuan; ...

2018-01-15

Electrochemical energy storage devices with a high energy density are an important technology in modern society, especially for electric vehicles. The most effective approach to improve the energy density of batteries is to search for high-capacity electrode materials. According to the concept of energy quality, a high-voltage battery delivers a highly useful energy, thus providing a new insight to improve energy density. Based on this concept, a novel and successful strategy to increase the energy density and energy quality by increasing the discharge voltage of cathode materials and preserving high capacity is proposed. The proposal is realized in high-capacity Li-richmore » cathode materials. The average discharge voltage is increased from 3.5 to 3.8 V by increasing the nickel content and applying a simple after-treatment, and the specific energy is improved from 912 to 1033 Wh kg-1. The current work provides an insightful universal principle for developing, designing, and screening electrode materials for high energy density and energy quality.« less

High-Capacity Cathode Material with High Voltage for Li-Ion Batteries

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

Shi, Ji -Lei; Xiao, Dong -Dong; Ge, Mingyuan

Electrochemical energy storage devices with a high energy density are an important technology in modern society, especially for electric vehicles. The most effective approach to improve the energy density of batteries is to search for high-capacity electrode materials. According to the concept of energy quality, a high-voltage battery delivers a highly useful energy, thus providing a new insight to improve energy density. Based on this concept, a novel and successful strategy to increase the energy density and energy quality by increasing the discharge voltage of cathode materials and preserving high capacity is proposed. The proposal is realized in high-capacity Li-richmore » cathode materials. The average discharge voltage is increased from 3.5 to 3.8 V by increasing the nickel content and applying a simple after-treatment, and the specific energy is improved from 912 to 1033 Wh kg-1. The current work provides an insightful universal principle for developing, designing, and screening electrode materials for high energy density and energy quality.« less

Interaction of a supernova shock with two interstellar clouds

NASA Astrophysics Data System (ADS)

Hansen, J. F.; McKee, C. F.

2005-10-01

The interaction of supernova shocks and interstellar clouds is an important astrophysical phenomenon since it can result in stellar and planetary formation. Our experiments attempt to simulate this mass-loading as it occurs when a shock passes through interstellar clouds. We drive a strong shock using a 5 kJ laser into a foam-filled cylinder with embedded Al spheres (diameter D=120 μm) simulating interstellar clouds. The density ratio between Al and foam is ˜9. We have previously reported on the interaction between shock and a single cloud, and the ensuing Kelvin-Helmholtz and Widnall instabilities. We now report on experiments under way in which two clouds are placed side by side. Cloud separation (center to center) is either 1.2xD or 1.5xD. Initial results for 1.2xD show that cloud material merges and travels further downstream than in the single cloud case. For 1.5xD, material does not merge, but the clouds tilt toward each other. Work performed under the auspices of the Department of Energy by the Lawrence Livermore National Laboratory under contract number W-7405-ENG-48.

Protein structure determination by electron diffraction using a single three-dimensional nanocrystal.

PubMed

Clabbers, M T B; van Genderen, E; Wan, W; Wiegers, E L; Gruene, T; Abrahams, J P

2017-09-01

Three-dimensional nanometre-sized crystals of macromolecules currently resist structure elucidation by single-crystal X-ray crystallography. Here, a single nanocrystal with a diffracting volume of only 0.14 µm 3 , i.e. no more than 6 × 10 5 unit cells, provided sufficient information to determine the structure of a rare dimeric polymorph of hen egg-white lysozyme by electron crystallography. This is at least an order of magnitude smaller than was previously possible. The molecular-replacement solution, based on a monomeric polyalanine model, provided sufficient phasing power to show side-chain density, and automated model building was used to reconstruct the side chains. Diffraction data were acquired using the rotation method with parallel beam diffraction on a Titan Krios transmission electron microscope equipped with a novel in-house-designed 1024 × 1024 pixel Timepix hybrid pixel detector for low-dose diffraction data collection. Favourable detector characteristics include the ability to accurately discriminate single high-energy electrons from X-rays and count them, fast readout to finely sample reciprocal space and a high dynamic range. This work, together with other recent milestones, suggests that electron crystallography can provide an attractive alternative in determining biological structures.

Protein structure determination by electron diffraction using a single three-dimensional nanocrystal

PubMed Central

Clabbers, M. T. B.; van Genderen, E.; Wiegers, E. L.; Gruene, T.; Abrahams, J. P.

2017-01-01

Three-dimensional nanometre-sized crystals of macromolecules currently resist structure elucidation by single-crystal X-ray crystallography. Here, a single nanocrystal with a diffracting volume of only 0.14 µm3, i.e. no more than 6 × 105 unit cells, provided sufficient information to determine the structure of a rare dimeric polymorph of hen egg-white lysozyme by electron crystallography. This is at least an order of magnitude smaller than was previously possible. The molecular-replacement solution, based on a monomeric polyalanine model, provided sufficient phasing power to show side-chain density, and automated model building was used to reconstruct the side chains. Diffraction data were acquired using the rotation method with parallel beam diffraction on a Titan Krios transmission electron microscope equipped with a novel in-house-designed 1024 × 1024 pixel Timepix hybrid pixel detector for low-dose diffraction data collection. Favourable detector characteristics include the ability to accurately discriminate single high-energy electrons from X-rays and count them, fast readout to finely sample reciprocal space and a high dynamic range. This work, together with other recent milestones, suggests that electron crystallography can provide an attractive alternative in determining biological structures. PMID:28876237

Efficacy of 694-nm fractional Q-switched ruby laser (QSRL) combined with sonophoresis on levorotatory vitamin C for treatment of melasma in Chinese patients.

PubMed

Zhou, H L; Hu, B; Zhang, C

2016-07-01

Melasma is a common acquired and distressing pigmentary disorder presenting to dermatology clinics. It is notably difficult to cure and has a tendency to relapse. The efficacy of classical Q-switched laser in treatment of melasma remains controversial. This study aims to investigate the efficacy and safety of 694-nm fractional QSRL combined with sonophoresis on levorotatory vitamin C for the treatment of melasma patients. Twenty-six patients with melasma were enrolled. Each patient received four to six fractional QSRL treatments at pulse energies of 2.5 to 4 J/cm(2) combined with sonophoresis on levorotatory vitamin C at 2-week intervals. The severity and the area of melasma were assessed by two investigators using the melasma area and severity index (MASI). Side effects were documented. Mean MASI score decreased from 15.51 ± 3.00 before treatment to 10.02 ± 4.39 3 months after the final treatment (P < 0.01). Side effects were few and transient. High-density coverage fractional QSRL combined with sonophoresis on levorotatory vitamin C is safe and effective for the treatment of melasma in Chinese patients.